Gaussian 09 GINC-KIMIK2021 CBGUSER 000237382 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20740.inp" -scrdir="/scratch/" chk=000237382.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 000237382 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 5 4 6 7 4 8 14 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 28 1.2984 1.423 1.351 1.4992 1.4871 1.4685 1.5089 1.0929 1.4094 1.4091 1.0974 1.0997 1.0996 1.1059 1.0934 1.1049 1.0989 1.0979 1.0984 1.3948 1.0873 1.3955 1.0867 1.3995 1.0892 1.3987 1.0892 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 6 1 1 4 2 2 3 1 1 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 7 7 4 8 8 3 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 125.2186 120.0568 124.7175 115.2256 120.9165 124.6937 114.3857 127.3639 119.036 113.6 119.0882 120.4283 120.2117 113.3796 110.9529 110.9838 107.0517 107.0875 107.0733 110.7843 114.2079 111.1886 108.1069 103.88 108.1077 112.8815 111.322 110.9818 106.9866 106.9545 107.4261 119.4267 119.8684 120.7004 119.4412 119.9988 120.5528 120.5612 119.6389 119.7998 120.5372 119.6244 119.8384 119.8198 120.0685 120.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 8 8 1 1 1 4 4 4 1 1 10 10 1 1 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 9 10 3 14 3 14 15 16 17 15 16 17 18 19 20 18 19 20 2 14 2 14 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 179.5528 -1.2259 104.0082 -81.9657 -179.9202 0.0773 -0.0027 179.9948 -0.799 -121.3049 119.7757 179.276 58.7701 -60.1493 60.2123 -177.436 -54.7689 -119.8666 2.4851 125.1522 -6.8335 173.169 173.8695 -6.1281 5.2788 125.6189 -114.7772 -175.4547 -55.1146 64.4893 173.6671 -5.5708 -0.3722 -179.61 -173.4521 5.5744 0.5067 179.5331 0.2038 -179.7783 179.4351 -0.5469 -0.4746 179.5857 -179.4955 0.5648 -0.1711 -179.9825 179.8109 -0.0005 0.3082 -179.8804 -179.7522 0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5472 LenP2D= 18490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.37D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00165 0.00725 0.00795 0.01017 0.01375 0.01964 0.01981 0.02041 0.02065 0.02086 0.02103 0.02126 0.02133 0.02138 0.02167 0.02540 0.03145 0.04541 0.06862 0.07014 0.07031 0.07338 0.07381 0.07443 0.14874 0.15869 0.15961 0.15997 0.15999 0.16000 0.16000 0.16002 0.16006 0.16011 0.16031 0.16054 0.16151 0.16237 0.16507 0.22013 0.22033 0.23008 0.23287 0.24785 0.24987 0.25041 0.25176 0.30567 0.32176 0.32636 0.32904 0.33259 0.33417 0.33729 0.33764 0.33838 0.33895 0.33968 0.34313 0.34457 0.34732 0.34906 0.34980 0.35159 0.35182 0.35506 0.37047 0.40866 0.41588 0.43325 0.44020 0.45570 0.45931 0.47367 0.53456 0.60286 0.69945 RFO step: Lambda=-9.04664651D-09. 1 2 3 0.00983846 0.00010155 0.00000001 0.00009418 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.49452 2.67605 2.60055 2.86699 2.86113 2.78702 2.89332 2.07756 2.69203 2.69589 2.08527 2.09432 2.09443 2.09097 2.08780 2.08550 2.08090 2.09168 2.08944 2.66399 2.06931 2.66751 2.07155 2.67688 2.07150 2.67315 2.07181 2.07001 2.17775 2.09035 2.17223 2.02060 2.10742 2.17404 2.00133 2.24232 2.04600 1.99472 2.06816 2.13989 2.07055 1.96373 1.92902 1.92991 1.89120 1.89150 1.85463 1.93131 1.93984 1.94414 1.89981 1.82398 1.92106 1.95646 1.93251 1.91520 1.89041 1.90107 1.86563 2.10335 2.06789 2.11195 2.10210 2.08213 2.09855 2.10446 2.08535 2.09331 2.10428 2.08474 2.09416 2.08113 2.10094 2.10104 3.04562 -0.12803 2.24969 -0.99619 -3.13409 -0.01244 0.01207 3.13372 -0.02393 -2.14064 2.09383 3.11349 0.99677 -1.05194 1.19852 -2.97165 -0.82251 -1.93867 0.17434 2.32348 -0.12597 3.03508 3.04467 -0.07746 -0.14964 1.96355 -2.26433 2.96164 -1.20837 0.84695 3.07409 -0.06929 0.03258 -3.11080 -3.05063 0.06059 -0.01346 3.09776 -0.02762 3.12632 3.11579 -0.01345 -0.01086 3.13015 -3.12180 0.01922 0.00292 -3.12663 3.13211 0.00256 0.01626 -3.13737 -3.12475 0.00480 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00011 -0.00006 0.00010 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00034 0.00012 -0.00044 -0.00005 -0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00006 -0.00003 0.00036 -0.00033 0.00013 0.00000 -0.00015 0.00016 -0.00008 -0.00011 -0.00012 0.00008 0.00001 -0.00004 -0.00009 -0.00006 0.00010 0.00009 0.00001 -0.00073 -0.00029 0.00073 -0.00174 0.00072 0.00132 0.00015 0.00003 -0.00029 0.00029 -0.00007 -0.00012 -0.00002 -0.00009 0.00011 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00122 -0.00180 0.00121 0.00097 0.00039 -0.00101 0.00073 -0.00068 -0.00315 -0.00318 -0.00310 -0.00345 -0.00349 -0.00341 0.02496 0.02206 0.02408 0.02528 0.02238 0.02440 -0.00963 -0.00825 -0.00911 -0.00773 0.00256 0.00305 0.00275 0.00201 0.00251 0.00220 0.00003 0.00000 0.00025 0.00022 0.00019 0.00008 -0.00005 -0.00016 -0.00023 -0.00014 -0.00019 -0.00011 -0.00018 -0.00006 -0.00007 0.00006 0.00000 0.00010 -0.00009 0.00001 0.00021 0.00011 0.00008 -0.00002 0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00008 0.00005 0.00000 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00006 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00005 -0.00022 -0.00002 0.00039 0.00007 0.00022 -0.00011 0.00005 0.00006 0.00005 0.00021 0.00023 0.00021 0.00045 0.00046 0.00044 0.00028 0.00029 0.00027 -0.00061 -0.00029 -0.00063 -0.00032 0.00023 0.00023 0.00030 0.00026 0.00026 0.00033 -0.00004 0.00013 -0.00023 -0.00005 -0.00020 -0.00005 0.00000 0.00016 0.00025 0.00015 0.00006 -0.00003 0.00022 0.00002 0.00007 -0.00014 -0.00002 -0.00007 0.00007 0.00002 -0.00021 -0.00016 0.00000 0.00005 -0.00001 0.00005 -0.00004 0.00007 -0.00007 0.00010 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00035 0.00012 -0.00042 -0.00005 -0.00004 0.00008 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00035 -0.00038 0.00012 0.00003 -0.00017 0.00014 -0.00008 -0.00009 -0.00008 0.00006 0.00002 0.00001 -0.00009 -0.00005 0.00006 0.00006 0.00002 -0.00072 -0.00028 0.00070 -0.00175 0.00074 0.00131 0.00012 0.00010 -0.00028 0.00027 -0.00012 -0.00010 -0.00001 -0.00006 0.00008 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00130 -0.00185 0.00098 0.00095 0.00079 -0.00094 0.00094 -0.00079 -0.00310 -0.00312 -0.00306 -0.00324 -0.00326 -0.00320 0.02541 0.02252 0.02452 0.02556 0.02267 0.02467 -0.01023 -0.00855 -0.00974 -0.00805 0.00279 0.00328 0.00305 0.00227 0.00277 0.00253 -0.00001 0.00013 0.00002 0.00016 -0.00001 0.00003 -0.00005 -0.00001 0.00002 0.00001 -0.00013 -0.00014 0.00004 -0.00004 0.00000 -0.00008 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00008 0.00003 2.49451 2.67610 2.60051 2.86706 2.86106 2.78711 2.89333 2.07759 2.69202 2.69589 2.08524 2.09430 2.09443 2.09132 2.08792 2.08509 2.08086 2.09164 2.08952 2.66397 2.06930 2.66752 2.07157 2.67690 2.07150 2.67314 2.07181 2.07000 2.17777 2.09037 2.17258 2.02022 2.10754 2.17407 2.00116 2.24246 2.04591 1.99463 2.06808 2.13995 2.07057 1.96373 1.92893 1.92986 1.89126 1.89156 1.85465 1.93059 1.93956 1.94484 1.89806 1.82472 1.92237 1.95658 1.93260 1.91492 1.89068 1.90095 1.86553 2.10334 2.06782 2.11202 2.10210 2.08215 2.09853 2.10445 2.08538 2.09329 2.10426 2.08474 2.09419 2.08116 2.10091 2.10106 3.04432 -0.12988 2.25067 -0.99524 -3.13330 -0.01339 0.01301 3.13293 -0.02702 -2.14376 2.09077 3.11025 0.99351 -1.05514 1.22393 -2.94913 -0.79799 -1.91311 0.19701 2.34815 -0.13620 3.02653 3.03493 -0.08552 -0.14685 1.96683 -2.26128 2.96391 -1.20560 0.84948 3.07408 -0.06915 0.03260 -3.11063 -3.05064 0.06062 -0.01351 3.09775 -0.02761 3.12633 3.11566 -0.01359 -0.01082 3.13011 -3.12180 0.01914 0.00290 -3.12660 3.13210 0.00259 0.01626 -3.13742 -3.12467 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.048114 0.009841 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.497897e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 5 4 6 7 4 8 14 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 28 1.32 1.4161 1.3762 1.5171 1.514 1.4748 1.5311 1.0994 1.4246 1.4266 1.1035 1.1083 1.1083 1.1065 1.1048 1.1036 1.1012 1.1069 1.1057 1.4097 1.095 1.4116 1.0962 1.4165 1.0962 1.4146 1.0964 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 6 1 1 4 2 2 3 1 1 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 7 7 4 8 8 3 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 124.7758 119.7681 124.4596 115.7719 120.7462 124.5633 114.6676 128.4755 117.2269 114.2889 118.4966 122.6066 118.6339 112.5133 110.5245 110.5759 108.3575 108.3751 106.2625 110.6557 111.1449 111.3911 108.8509 104.5065 110.0685 112.0969 110.7246 109.7326 108.3126 108.9232 106.8926 120.5131 118.4811 121.0056 120.4417 119.2974 120.2379 120.5765 119.4818 119.9378 120.5665 119.447 119.9865 119.2402 120.3752 120.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 3 3 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 8 8 1 1 1 4 4 4 1 1 10 10 1 1 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 9 10 3 14 3 14 15 16 17 15 16 17 18 19 20 18 19 20 2 14 2 14 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 174.5013 -7.3356 128.8979 -57.0777 -179.5702 -0.7129 0.6913 179.5487 -1.3709 -122.6499 119.9675 178.3897 57.1107 -60.272 68.6702 -170.263 -47.1263 -111.0777 9.9891 133.1258 -7.2176 173.8971 174.4469 -4.4383 -8.5735 112.503 -129.7363 169.6893 -69.2342 48.5265 176.1322 -3.9698 1.8665 -178.2354 -174.788 3.4717 -0.7713 177.4883 -1.5827 179.1248 178.5219 -0.7707 -0.6225 179.3445 -178.8658 1.1013 0.1676 -179.1425 179.4569 0.1468 0.9319 -179.7581 -179.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 158.13509999999997 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958635 0.000000 1.298404 2.527779 0.000000 2.408659 1.350989 1.468502 0.000000 1.423012 4.378799 2.416999 3.758350 0.000000 4.450146 1.499216 3.877325 2.470166 5.872406 0.000000 2.858191 1.487057 3.089604 2.514932 4.121671 2.521760 0.000000 2.488567 3.801612 1.508914 2.502611 2.979045 4.942412 4.572198 0.000000 2.441565 5.234617 3.381820 4.656659 1.409354 6.691957 4.902926 3.813279 0.000000 2.457962 5.206264 3.250689 4.577563 1.409095 6.674971 4.916181 3.527472 2.443448 0.000000 3.713372 6.585376 4.650324 5.992439 2.421397 8.057680 6.170264 4.865113 1.394756 2.803677 0.000000 3.724731 6.563559 4.558003 5.932788 2.421988 8.044222 6.180539 4.648632 2.804226 1.395495 2.421076 0.000000 4.217564 7.160703 5.132535 6.536555 2.798869 8.658585 6.724541 5.219781 2.426714 2.426331 1.399503 1.398658 0.000000 3.328720 2.110200 2.153153 1.092923 4.567294 2.654475 3.491012 2.559451 5.422615 5.327579 6.731269 6.657034 7.268316 0.000000 4.916726 2.181169 4.082864 2.616389 6.320089 1.097350 3.482938 4.854320 7.143997 7.109910 8.515792 8.488339 9.116387 2.326412 0.000000 4.964030 2.153195 4.533240 3.204761 6.365244 1.099736 2.795302 5.664024 7.006271 7.303440 8.382492 8.630509 9.112699 3.431036 1.766733 0.000000 5.008660 2.153490 4.525871 3.196385 6.400511 1.099618 2.805950 5.606172 7.339743 7.035256 8.662883 8.409167 9.141240 3.417280 1.767045 1.768802 0.000000 2.589386 2.145109 3.099810 2.859747 3.706932 3.263054 1.105903 4.589199 4.206339 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -13.98399 -9.94999 -9.92837 -9.91895 -9.89433 -9.89398 -9.89101 -9.89014 -9.88987 -9.88953 -9.88887 -9.88789 -9.87649 -0.85231 -0.76929 -0.74171 -0.69130 -0.67009 -0.64963 -0.62701 -0.62091 -0.55414 -0.54037 -0.50724 -0.47761 -0.43643 -0.42294 -0.41007 -0.40440 -0.38721 -0.38714 -0.37717 -0.37513 -0.36756 -0.35507 -0.33825 -0.32779 -0.32212 -0.31875 -0.30720 -0.30130 -0.30039 -0.27414 -0.24041 -0.21937 -0.20608 -0.17138 -0.06402 -0.02603 -0.01647 0.03283 0.09081 0.09694 0.10696 0.11118 0.12116 0.13148 0.13961 0.14308 0.14821 0.15017 0.15445 0.15968 0.16719 0.17127 0.18302 0.19043 0.19672 0.19895 0.20606 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5.685331 5.392734 6.024213 4.789142 1.789873 0.000000 3.278903 4.071925 2.170229 2.716953 3.874195 4.993817 5.078041 1.105686 4.793437 4.287853 5.816202 5.422479 6.097278 2.433719 4.686110 5.639370 5.794584 5.133518 6.081298 5.127598 1.795774 1.777343 0.000000 2.638592 5.093270 3.715652 4.746722 2.171690 6.516501 4.558986 4.475325 1.095032 3.438372 2.185586 3.919480 3.452025 5.624437 7.054766 6.678971 7.178819 3.812503 5.486009 4.301565 4.104547 5.389515 4.978645 0.000000 2.737159 5.047791 3.014790 4.238434 2.183441 6.420442 5.078860 3.004223 3.444606 1.096217 3.920489 2.180090 3.447543 4.819044 6.685590 7.217392 6.707863 5.297238 6.028437 4.276734 2.698636 2.929479 4.102552 4.340749 0.000000 4.609677 7.425793 5.677783 6.948564 3.449793 8.903741 6.834492 6.023089 2.170254 3.920686 1.096191 3.437684 2.181308 7.769699 9.417530 9.146552 9.488082 6.183857 7.726340 6.335584 5.267428 6.793833 6.640490 2.513365 5.016640 0.000000 4.659461 7.383177 5.242631 6.605480 3.452466 8.821967 7.175446 5.032930 3.920951 2.171689 3.438446 1.096355 2.180195 7.205073 9.135703 9.535643 9.121399 7.181449 8.101610 6.299051 4.275378 5.071719 6.020661 5.015592 2.502700 4.347604 0.000000 5.361932 8.343689 6.263609 7.682490 3.949211 9.858141 7.887994 6.252157 3.447148 3.447345 2.185347 2.183633 1.095400 8.409495 10.285073 10.347042 10.299015 7.544513 8.810804 7.131205 5.348073 6.681951 7.072465 4.359085 4.352942 2.517514 2.516530 0.000000 1.8921984 0.3694981 0.3366966 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5457 LenP2D= 18379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.98D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.000690982256 -520.104765934880 -0.104074952624 -520.267987907212 -0.163221972333 -520.268491071187 -0.000503163975 -520.275631630471 -0.007140559284 -520.275925768221 -0.000294137750 -520.275960818519 -0.000035050297 -520.275968100271 -0.000007281753 -520.275940448737 0.000027651535 -520.275940370213 0.000000078524 -520.275940587664 -0.000000217451 -520.275940612978 -0.000000025314 -520.275940627701 -0.000000014724 -520.275940628587 -0.000000000886 -520.275940628648 -0.000000000061 -520.275940628661 -0.000000000013 -520.275940629 16 5.180168668512e+02 -2.659503773200e+03 8.955165820234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64277848e-01 -2.87568553e-01 3.65936272e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014183603 0.008645508 -0.012272725 -0.015304072 0.004620676 -0.006332877 -0.009116365 -0.004853938 0.006915820 0.011665636 -0.010384094 0.011393141 -0.020431110 -0.001977082 0.000562136 -0.007969404 -0.003716032 0.002845209 0.015126679 0.008274733 -0.008657563 0.010514707 -0.003732569 0.006888113 -0.002839924 -0.002171839 -0.003254640 -0.002867344 0.002145380 0.002553797 0.005978943 -0.006036494 -0.005775562 0.005281935 0.005994032 0.006601312 0.011356262 0.001456317 -0.000621674 -0.003803997 -0.001295917 0.002031351 0.000213253 -0.003559700 0.003737228 -0.001581778 0.000479740 -0.005531238 -0.002060455 0.005434047 -0.000750141 0.000786949 0.000380449 0.000456180 -0.008625315 0.001230727 -0.001418036 0.001472565 -0.000152565 -0.000020709 0.002642209 0.001345595 -0.001844738 -0.004409441 0.000998128 0.003498047 -0.003422529 -0.004790671 -0.000918292 -0.003454863 -0.002517909 -0.002929347 -0.004115110 0.002927007 0.003139407 0.002506020 -0.002730637 -0.003037457 0.002148458 0.003055693 0.003129250 0.006124490 0.000931415 -0.000385990 0.020431110 0.006087022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.281021461789 -520.281102319488 -0.000080857699 -520.281102205436 0.000000114053 -520.281168963023 -0.000066757587 -520.281168581237 0.000000381786 -520.281169136874 -0.000000555637 -520.281169154750 -0.000000017876 -520.281169169040 -0.000000014290 -520.281169169251 -0.000000000210 -520.281169169307 -0.000000000056 -520.281169169315 -0.000000000008 -520.281169169 11 5.174571040803e+02 -2.644903760249e+03 8.885490767011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -13.985637 -9.952698 -9.931512 -9.924811 -9.900053 -9.899006 -9.897092 -9.895349 -9.895020 -9.894896 -9.894224 -9.892511 -9.880493 -0.846412 -0.762299 -0.735204 -0.688351 -0.666365 -0.646560 -0.624347 -0.618233 -0.553357 -0.538159 -0.505505 -0.474222 -0.435590 -0.420515 -0.408659 -0.398634 -0.386883 -0.382374 -0.376152 -0.371216 -0.364799 -0.357164 -0.338354 -0.328539 -0.321803 -0.317152 -0.309742 -0.302865 -0.298497 -0.274368 -0.240545 -0.218181 -0.202955 -0.173633 -0.073482 -0.029576 -0.016932 0.030145 0.088884 0.094017 0.103799 0.109423 0.115724 0.127028 0.136322 0.141232 0.141929 0.148958 0.150218 0.157346 0.165099 0.169782 0.179362 0.187569 0.191945 0.197374 0.204816 0.215618 0.222280 0.230013 0.243567 0.247672 0.260842 0.272624 0.281822 0.290104 0.294308 0.304117 0.305455 0.317341 0.326862 0.333943 0.336501 0.352906 0.358066 0.364926 0.368001 0.374379 0.384507 0.385385 0.394947 0.409893 0.418560 0.430364 0.433239 0.446854 0.451935 0.462939 0.473637 0.487351 0.491743 0.501243 0.525483 0.539530 0.568231 0.601893 0.614417 0.626151 0.630318 0.642208 0.656182 0.666877 0.699727 0.718496 0.740124 0.788424 0.842276 0.875402 0.911723 0.921476 0.926066 0.939811 0.964494 0.982044 0.989871 1.019665 1.039700 1.041979 1.060814 1.089655 1.101398 1.120037 1.132279 1.138281 1.159850 1.174505 1.238724 1.250062 1.279413 1.309585 1.342488 1.356096 1.469945 1.526583 22.311170 22.395803 22.546967 22.562292 22.567539 22.619698 22.636464 22.642916 22.646414 22.677322 22.741103 22.778328 31.583055 22.044969 15.957385 15.956044 15.957816 15.956108 15.956216 15.954983 15.956360 15.955938 15.954358 15.954967 15.955262 15.955578 1.877726 1.518707 1.507291 1.542280 1.606057 1.590481 1.407604 1.443013 1.609939 1.453315 1.453255 1.261042 1.228585 1.235416 1.174149 1.250530 1.147836 1.045416 1.155228 1.137277 1.175061 1.083737 0.991297 1.176853 1.063409 1.275920 1.362718 1.343483 1.306250 1.305375 1.292257 1.132383 1.442462 1.616216 1.570871 1.365405 1.521671 1.554624 1.087697 1.070289 1.341719 1.374047 1.281902 1.057927 1.086276 1.087635 1.108987 1.140960 0.938217 1.171925 1.065126 1.167479 0.974470 1.356267 1.323785 1.404729 1.241663 1.346550 1.176789 0.987732 1.529561 1.351445 1.232435 1.293330 1.262316 1.363212 1.393161 1.398319 1.344868 1.454387 1.782098 1.354368 1.547699 1.390922 1.958624 1.442279 1.758492 1.796935 2.189649 1.446034 1.865588 2.011185 1.741831 1.600984 1.913185 2.159822 1.822123 2.026171 1.939061 1.702051 2.187768 2.359935 1.858666 2.375641 2.806297 2.204027 1.967971 2.944410 2.115437 2.320314 2.090475 2.074598 2.678397 2.228988 2.348757 2.292161 2.642967 2.999000 2.953695 2.969527 3.001088 3.066708 2.989118 2.863510 2.895114 2.969820 3.015239 2.606663 2.763012 2.590060 2.706203 2.680868 2.598124 2.666624 2.637549 2.561517 2.636728 2.632113 2.601488 2.697188 2.722246 2.731146 3.281148 3.734276 57.409380 57.413637 57.408869 57.408098 57.410910 57.391437 57.377376 57.392211 57.396011 57.395906 57.393489 57.380631 80.068674 5.174571040802D+02 PT2441.300S 2018-01-10T04:06:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15962 0.83042 0.86795 0.78405 0.96049 0.92150 1.07228 -0.03415 0.29068 0.25343 1.17455 0.81399 0.76676 0.38167 0.89698 0.77384 0.84029 -0.07831 0.05213 -0.04248 1.17454 0.81400 0.77381 0.39144 0.91246 0.76677 0.83585 -0.03992 0.17684 0.09303 1.17437 0.81401 0.74769 0.54238 0.89135 0.84607 0.88359 0.10254 0.22544 0.15575 1.17441 0.81405 0.76596 0.37522 0.84338 0.82500 0.90365 -0.08714 0.13808 -0.02611 1.17423 0.81429 0.72613 0.73080 0.87272 0.92316 0.92749 0.14486 0.24329 0.24945 1.17420 0.81427 0.72687 0.72455 0.93542 0.90583 0.88954 0.18202 0.21852 0.19763 1.17420 0.81427 0.72491 0.71586 0.94087 0.90511 0.88600 0.24348 0.20698 0.17479 1.17439 0.81408 0.75217 0.54623 0.91708 0.80841 0.88659 0.05997 0.24773 0.19116 1.17437 0.81409 0.75154 0.52527 0.91807 0.82107 0.87759 0.06216 0.22589 0.19217 1.17443 0.81416 0.75633 0.51479 0.91754 0.79269 0.89094 0.02113 0.19791 0.12324 1.17442 0.81414 0.75551 0.52132 0.91362 0.79838 0.88951 0.01144 0.21749 0.12293 1.17440 0.81420 0.75267 0.53196 0.93149 0.80170 0.87411 0.14808 0.19108 0.03973 0.51621 0.26717 0.51176 0.26025 0.50605 0.26236 0.50619 0.26262 0.50216 0.25514 0.51230 0.28145 0.50248 0.24179 0.50829 0.23485 0.50536 0.25844 0.50731 0.25682 0.51414 0.23971 0.51574 0.24462 0.51639 0.26066 0.51634 0.26166 0.51609 0.25839 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.106260 0.420577 0.101179 -0.383204 0.273502 -0.806414 -0.768850 -0.786468 -0.397815 -0.362203 -0.203142 -0.218766 -0.259421 0.216628 0.227999 0.231595 0.231188 0.242703 0.206249 0.255726 0.256863 0.236202 0.235865 0.246151 0.239637 0.222950 0.222005 0.225525 0.00000 -6.43760876e-01 -1.84095572e-01 3.99356601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6363 -0.4679 1.0151 1.9816 -67.0188 -79.7813 -73.1525 0.4373 -0.3094 1.3260 6.2987 -6.4638 0.1650 0.4373 -0.3094 1.3260 16.7547 -28.5952 -32.2987 3.1428 -0.6693 -18.6741 11.2009 -11.0467 -6.6819 14.4011 -3369.1660 -345.0487 -626.6658 -49.5689 -20.7994 -77.4195 52.9263 -29.1005 72.5085 -684.2487 -693.4500 -156.7154 33.2133 -1.1736 -13.8122 0 -520.2811692 7.289E-9 8.08E-6 4.6829409,-4.8056496,0.1227086,0.3251059,-0.2300066,0.9858381 C01 [X(C12H15N1)] -0.6437609 -0.1840956 0.3993566 @ 0.000004680 -0.000020107 -0.000020845 0.000001441 -0.000001379 0.000017552 -0.000013347 0.000022104 0.000017124 0.000005761 -0.000010256 -0.000003939 0.000002124 -0.000000630 -0.000007488 -0.000005659 -0.000003734 -0.000000159 0.000008969 -0.000006518 -0.000033895 0.000021115 0.000008302 0.000015338 0.000002557 0.000003643 0.000005988 0.000008666 0.000005437 0.000002681 -0.000000978 0.000009729 0.000002119 -0.000003523 -0.000001805 -0.000000057 -0.000001487 0.000000775 0.000002200 -0.000001019 -0.000007378 -0.000005899 0.000002687 0.000000079 -0.000003530 0.000002115 -0.000001286 0.000001346 0.000001868 -0.000003049 -0.000003097 -0.000008168 -0.000000577 0.000007111 0.000000869 0.000001334 0.000005781 -0.000002156 0.000003414 0.000008905 -0.000009275 0.000000915 0.000000103 -0.000010476 -0.000006307 -0.000004884 -0.000001281 -0.000003808 -0.000006160 0.000003167 0.000002000 0.000000896 -0.000002044 0.000001181 0.000000168 0.000000392 0.000002584 0.000002311 -0.000004435 0.000003003 0.000000307 -0.000002562 0.000002332 0.000000021 158.13509999999997 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000237382 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21628.inp" -scrdir="/scratch/" chk=000237382-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 000237382 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000114 0.000033 0.131829 0.032806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.871675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.6164278477 160 372 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009655 0.000000 1.320044 2.567962 0.000000 2.430680 1.376152 1.474825 0.000000 1.416104 4.417153 2.424926 3.768165 0.000000 4.516654 1.517148 3.923357 2.503737 5.926841 0.000000 2.921649 1.514044 3.151870 2.558120 4.172177 2.567394 0.000000 2.525849 3.860261 1.531079 2.530641 3.001942 4.997771 4.656866 0.000000 2.441246 5.296406 3.544412 4.791027 1.424559 6.789560 4.836109 4.111077 0.000000 2.493551 5.264683 3.135908 4.504807 1.426601 6.730643 5.115656 3.257115 2.452007 0.000000 3.737588 6.664662 4.785202 6.114889 2.460891 8.168875 6.157187 5.100738 1.409721 2.824505 0.000000 3.772801 6.639106 4.497637 5.897811 2.463407 8.119965 6.373170 4.456114 2.824708 1.411587 2.442378 0.000000 4.266871 7.252176 5.182055 6.592480 2.853811 8.766147 6.831417 5.255046 2.454697 2.454482 1.416543 1.414572 0.000000 3.364818 2.118220 2.172024 1.099398 4.594980 2.654214 3.526975 2.597021 5.644739 5.197241 6.926583 6.574725 7.336946 0.000000 4.958027 2.191218 4.100279 2.628887 6.348399 1.103475 3.525072 4.875592 7.281143 7.073626 8.650728 8.479906 9.192005 2.302761 0.000000 5.035944 2.170027 4.589869 3.247270 6.440514 1.108267 2.823734 5.731636 7.115950 7.400308 8.517087 8.754652 9.259995 3.450991 1.793386 0.000000 5.077152 2.170720 4.574399 3.232574 6.443107 1.108322 2.848076 5.667519 7.376700 7.115801 8.715812 8.494521 9.221660 3.419507 1.793631 1.773298 0.000000 2.800523 2.167617 3.274281 2.950157 3.941337 3.245016 1.106491 4.779841 4.299512 5.106864 5.637744 6.268531 6.505328 3.945817 4.137940 3.225961 3.740251 0.000000 4.009000 2.172502 4.219119 3.449171 5.210696 2.602264 1.104818 5.699022 5.814384 6.106436 7.098013 7.331387 7.778700 4.286942 3.690722 2.643454 2.563076 1.798589 0.000000 2.529119 2.174656 3.011745 2.832141 3.583932 3.388036 1.103601 4.485668 4.362348 4.344901 5.579549 5.558430 6.098258 3.869950 4.260881 3.838143 3.495380 1.747575 1.809788 0.000000 2.699614 4.731625 2.196636 3.476459 2.625775 5.977777 5.303967 1.101165 3.582802 2.714425 4.354102 3.691270 4.410165 3.669356 5.928364 6.654887 6.647037 5.282900 6.387991 5.011214 0.000000 3.201967 4.174129 2.183755 2.885665 3.641524 5.174903 5.058208 1.106868 4.905070 3.524451 5.799841 4.706292 5.727975 2.765214 4.963331 6.055306 5.685330 5.392734 6.024212 4.789141 1.789873 0.000000 3.278902 4.071925 2.170228 2.716953 3.874195 4.993817 5.078041 1.105686 4.793437 4.287853 5.816201 5.422479 6.097278 2.433719 4.686109 5.639370 5.794583 5.133518 6.081298 5.127598 1.795775 1.777342 0.000000 2.638593 5.093271 3.715653 4.746723 2.171690 6.516502 4.558986 4.475325 1.095032 3.438372 2.185585 3.919480 3.452025 5.624437 7.054766 6.678971 7.178819 3.812504 5.486010 4.301565 4.104548 5.389515 4.978646 0.000000 2.737158 5.047791 3.014790 4.238434 2.183441 6.420442 5.078860 3.004224 3.444606 1.096217 3.920489 2.180090 3.447542 4.819044 6.685590 7.217392 6.707863 5.297238 6.028437 4.276734 2.698636 2.929478 4.102552 4.340749 0.000000 4.609676 7.425792 5.677783 6.948564 3.449793 8.903740 6.834492 6.023088 2.170253 3.920685 1.096190 3.437683 2.181308 7.769698 9.417529 9.146552 9.488082 6.183857 7.726339 6.335584 5.267427 6.793832 6.640489 2.513364 5.016639 0.000000 4.659460 7.383176 5.242631 6.605480 3.452466 8.821967 7.175446 5.032930 3.920950 2.171689 3.438446 1.096355 2.180194 7.205073 9.135703 9.535643 9.121398 7.181449 8.101610 6.299051 4.275378 5.071719 6.020661 5.015592 2.502700 4.347604 0.000000 5.361931 8.343689 6.263610 7.682490 3.949211 9.858141 7.887995 6.252157 3.447148 3.447345 2.185347 2.183633 1.095400 8.409495 10.285073 10.347043 10.299015 7.544513 8.810805 7.131206 5.348073 6.681951 7.072465 4.359085 4.352942 2.517514 2.516530 0.000000 C12H15N 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 0 158.13509999999997 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,4,2,3,5,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28N2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s2;s3;s5;s5;s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8921986 0.3694981 0.3366966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5457 LenP2D= 18379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.98D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.021682532348 -520.119611993192 -0.097929460843 -520.267671533787 -0.148059540595 -520.270267199094 -0.002595665307 -520.279612639117 -0.009345440024 -520.281106147847 -0.001493508729 -520.281183933253 -0.000077785406 -520.281191408248 -0.000007474996 -520.281191416715 -0.000000008467 -520.281191080936 0.000000335779 -520.281191641096 -0.000000560160 -520.281191665240 -0.000000024144 -520.281191676907 -0.000000011667 -520.281191677108 -0.000000000200 -520.281191677223 -0.000000000115 -520.281191677234 -0.000000000011 -520.281191677 16 5.174569754147e+02 -2.644903586481e+03 8.885489915414e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048453. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.10D-15 1.15D-09 XBig12= 5.86D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 9.22D+01 2.39D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 3.94D-01 8.30D-02. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.44D-04 1.15D-03. 45 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 1.14D-08 9.40D-06. 3 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 9.76D-13 7.24D-08. 1 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 4.26D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.161 2.244 122.449 -1.203 10.834 94.076 413.631 5.419 227.552 -3.318 36.096 171.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.900S 2018-01-10T04:11:07.000+01:00 -13.98564 -9.95270 -9.93151 -9.92481 -9.90006 -9.89901 -9.89710 -9.89535 -9.89502 -9.89489 -9.89423 -9.89251 -9.88049 -0.84641 -0.76230 -0.73521 -0.68835 -0.66636 -0.64656 -0.62435 -0.61823 -0.55336 -0.53816 -0.50551 -0.47423 -0.43559 -0.42052 -0.40866 -0.39863 -0.38688 -0.38237 -0.37615 -0.37122 -0.36480 -0.35716 -0.33835 -0.32854 -0.32181 -0.31715 -0.30974 -0.30287 -0.29850 -0.27437 -0.24055 -0.21818 -0.20295 -0.17364 -0.07348 -0.02958 -0.01693 0.03014 0.08888 0.09401 0.10380 0.10941 0.11573 0.12703 0.13632 0.14123 0.14193 0.14896 0.15022 0.15735 0.16510 0.16978 0.17936 0.18757 0.19195 0.19737 0.20481 0.21561 0.22227 0.23002 0.24356 0.24767 0.26085 0.27261 0.28182 0.29010 0.29429 0.30411 0.30544 0.31734 0.32685 0.33394 0.33649 0.35290 0.35808 0.36494 0.36799 0.37438 0.38448 0.38537 0.39494 0.40989 0.41845 0.43037 0.43323 0.44685 0.45194 0.46294 0.47362 0.48739 0.49175 0.50124 0.52549 0.53952 0.56823 0.60189 0.61443 0.62615 0.63034 0.64220 0.65623 0.66689 0.69975 0.71852 0.74014 0.78841 0.84227 0.87539 0.91172 0.92147 0.92606 0.93980 0.96449 0.98205 0.98985 1.01967 1.03970 1.04197 1.06080 1.08965 1.10140 1.12003 1.13228 1.13828 1.15985 1.17452 1.23873 1.25007 1.27941 1.30957 1.34250 1.35610 1.46994 1.52658 22.31117 22.39580 22.54696 22.56229 22.56754 22.61970 22.63647 22.64291 22.64641 22.67732 22.74111 22.77833 31.58305 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.106358 0.420584 0.101221 -0.383261 0.273608 -0.806425 -0.768845 -0.786503 -0.397795 -0.362256 -0.203140 -0.218778 -0.259419 0.216658 0.228002 0.231606 0.231192 0.242711 0.206257 0.255734 0.256854 0.236207 0.235869 0.246165 0.239643 0.222948 0.221999 0.225522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.106358 0.420584 0.101221 -0.166604 0.273608 -0.115624 -0.064143 -0.057572 -0.151630 -0.122613 0.019808 0.003220 -0.033897 0.00000 6.43165914e-01 4.40192494e-01 -1.99004145e-02 2.38161326e+02 2.24363267e+00 1.22448668e+02 -1.20305071e+00 1.08341702e+01 9.40760237e+01 -3.9452 0.0003 0.0006 0.0008 3.5191 8.9387 22.3257 50.7887 62.7788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7944 50.7589 62.7500 70.9356 104.1177 153.4776 163.8499 174.1152 216.9620 273.1553 291.1384 335.7562 405.6140 415.0364 444.4345 480.4633 510.9275 527.4261 575.7812 613.0939 661.6720 695.9828 740.9601 771.9187 821.9483 835.2389 849.3606 897.7754 925.8106 962.4192 962.9971 977.9039 981.4879 983.0134 984.1205 1021.5455 1027.0098 1059.0135 1075.6499 1078.2550 1151.9994 1167.4978 1179.6286 1229.3224 1269.3645 1305.1945 1369.2565 1378.7128 1380.7570 1388.5185 1396.7529 1436.0018 1443.6443 1449.2637 1459.0892 1460.3919 1464.6538 1470.0823 1471.5211 1572.7444 1583.8792 1606.2193 1650.5523 2961.0101 2980.1958 2980.8528 3033.7498 3060.0597 3060.7929 3083.0884 3090.2983 3097.9310 3109.7755 3119.6070 3127.3090 3141.3815 3151.7078 3165.2607 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