Gaussian 09 GINC-KIMIK2019 CBGUSER 000215978 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14475.inp" -scrdir="/scratch/" chk=000215978.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 000215978 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 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 21 7 14 12 15 5 6 16 7 17 18 8 9 12 10 19 11 20 13 22 13 23 24 25 15 26 27 1.4423 0.9757 1.3615 1.3566 1.3535 1.3574 1.5438 1.5124 1.114 1.4968 1.1094 1.1183 1.4009 1.4024 1.421 1.3977 1.0921 1.3973 1.0884 1.3983 1.0887 1.3991 1.0886 1.0946 1.0883 1.4122 1.0959 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 12 1 1 1 5 5 6 4 4 4 7 7 17 4 4 8 2 2 5 6 6 10 6 6 11 8 8 13 9 9 13 3 3 7 10 10 11 2 2 15 3 3 14 1 2 3 4 4 4 4 4 4 5 5 5 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 21 14 15 5 6 16 6 16 16 7 17 18 17 18 18 8 9 9 5 12 12 10 19 19 11 20 20 13 22 22 13 23 23 7 24 24 11 25 25 15 26 26 14 27 27 110.6599 117.7 117.4317 107.8432 105.6509 107.9979 112.2495 111.403 111.3748 113.0584 110.1959 108.5547 109.6955 110.3516 104.6448 120.4261 119.4696 120.104 117.3204 120.4816 122.1938 119.8702 119.4185 120.7072 119.748 120.4992 119.7524 120.1146 119.8289 120.0564 120.2019 119.8278 119.9703 121.7203 116.5533 121.7261 119.9606 120.0443 119.9951 121.4335 116.6066 121.9598 121.2258 116.8028 121.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 21 21 21 14 14 7 7 15 15 12 12 1 1 1 6 6 6 16 16 16 1 1 5 5 16 16 4 4 17 17 18 18 4 4 9 9 4 4 8 8 2 2 5 5 6 6 19 19 6 6 20 20 8 8 22 22 9 9 23 23 2 2 26 26 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 4 4 4 7 7 14 14 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 5 6 16 5 12 15 26 7 24 14 27 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 2 12 2 12 2 12 10 19 10 19 11 20 11 20 3 24 3 24 13 22 13 22 13 23 13 23 11 25 11 25 10 25 10 25 3 27 3 27 -69.8206 169.9626 50.688 179.9549 0.6887 0.0436 179.9536 0.3767 -179.4131 0.3659 -179.781 175.2036 52.0513 -62.0048 -68.8268 168.0209 53.9648 56.8566 -66.2957 179.6482 26.6558 -153.5483 -90.6297 89.1662 143.6714 -36.5326 126.4002 -54.347 -110.1709 69.0818 4.613 -176.1343 179.7935 -0.9434 -0.0011 179.262 -179.5661 0.2399 0.2305 -179.9635 -0.9361 178.8429 179.8343 -0.3867 -0.2172 179.8384 -179.4707 0.5849 -0.2426 179.816 179.9499 0.0085 0.2055 -179.8258 -179.8501 0.1186 0.0254 -179.9434 179.9666 -0.0021 -0.5993 179.5553 179.4956 -0.3498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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= 6555 NPrTT= 33762 LenC2= 6119 LenP2D= 20949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00305 0.00349 0.00997 0.01463 0.01511 0.01867 0.01999 0.02012 0.02069 0.02089 0.02100 0.02107 0.02110 0.02112 0.02114 0.02116 0.02129 0.02233 0.02458 0.04110 0.05184 0.05508 0.06162 0.08151 0.09319 0.13017 0.15844 0.15976 0.15984 0.15999 0.16000 0.16001 0.16005 0.16052 0.16490 0.18132 0.20353 0.21144 0.22005 0.22074 0.22322 0.23040 0.23777 0.24525 0.24870 0.25329 0.28144 0.31657 0.32035 0.32492 0.32753 0.33150 0.34140 0.34274 0.34283 0.34590 0.34972 0.34992 0.34997 0.35092 0.39854 0.40795 0.41718 0.42109 0.43483 0.45371 0.45751 0.45950 0.47381 0.49744 0.51154 0.51871 0.53505 0.54487 RFO step: Lambda=-4.79539682D-08. 1 2 0.00082533 0.00000034 0.00000028 0.00000013 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 D63 D64 2.78461 1.87316 2.59242 2.58040 2.57792 2.58431 2.96160 2.87427 2.10130 2.85772 2.09757 2.08423 2.67634 2.67469 2.68929 2.66780 2.06836 2.67109 2.07407 2.67404 2.07110 2.67108 2.07082 2.07153 2.07101 2.67309 2.06961 2.06870 1.90563 2.03999 2.02721 1.90482 1.87161 1.91892 1.96657 1.89427 1.90752 1.97808 1.88411 1.89562 1.91390 1.89689 1.89357 2.10143 2.09913 2.08220 2.05582 2.10105 2.12622 2.09860 2.07739 2.10684 2.10330 2.09274 2.08710 2.09972 2.09066 2.09280 2.09459 2.09198 2.09658 2.14411 2.02586 2.11317 2.08789 2.09775 2.09751 2.13224 2.03389 2.11706 2.12149 2.03898 2.12270 -0.96027 -3.09548 1.11559 -3.11150 0.01499 0.00521 -3.13733 0.00858 -3.12412 0.01201 -3.13552 3.12129 0.99789 -1.05195 -1.08484 3.07495 1.02511 1.03015 -1.09325 3.14010 0.66200 -2.51121 -1.43430 1.67568 2.74146 -0.43174 1.93092 -1.19533 -2.24563 0.91130 -0.17831 2.97862 3.10581 -0.06436 -0.00448 3.10854 -3.09991 0.05124 0.01041 -3.12162 -0.02296 3.10932 3.10291 -0.04800 -0.00502 3.13366 -3.11755 0.02114 -0.00685 -3.13977 3.12522 -0.00770 0.00862 -3.14155 -3.13006 0.00295 -0.00271 -3.13572 3.13019 -0.00282 -0.01972 3.12809 3.12286 -0.01251 0.00002 -0.00001 0.00005 0.00003 0.00004 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 -0.00012 0.00006 0.00000 0.00001 0.00002 0.00005 0.00002 -0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00017 -0.00005 -0.00006 -0.00013 -0.00007 0.00011 -0.00002 0.00007 0.00005 0.00013 -0.00016 -0.00005 -0.00006 -0.00007 0.00021 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00027 -0.00012 -0.00020 -0.00001 0.00008 0.00005 0.00012 0.00005 0.00015 0.00009 -0.00004 0.00001 0.00011 -0.00003 -0.00019 -0.00009 -0.00022 -0.00009 0.00001 -0.00013 -0.00053 -0.00066 -0.00030 -0.00043 -0.00041 -0.00054 -0.00024 -0.00034 -0.00040 -0.00049 -0.00022 -0.00032 -0.00023 -0.00025 -0.00010 -0.00012 0.00026 0.00039 0.00013 0.00026 -0.00014 -0.00025 -0.00004 -0.00015 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00016 -0.00015 0.00011 0.00004 0.00008 0.00001 -0.00009 -0.00001 -0.00010 -0.00003 -0.00014 -0.00001 -0.00021 -0.00008 0.00008 -0.00005 0.00008 0.00004 0.00005 0.00006 0.00009 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00004 -0.00007 -0.00006 -0.00013 0.00013 -0.00012 0.00010 -0.00008 0.00011 0.00007 -0.00003 -0.00014 -0.00001 0.00005 0.00004 0.00005 -0.00001 -0.00004 -0.00010 0.00004 0.00007 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00007 0.00003 -0.00087 -0.00099 -0.00113 0.00003 0.00001 -0.00008 0.00043 -0.00008 -0.00002 0.00001 -0.00035 -0.00006 -0.00008 -0.00004 0.00007 0.00005 0.00009 0.00021 0.00020 0.00023 -0.00045 -0.00049 -0.00043 -0.00047 -0.00047 -0.00050 -0.00069 -0.00067 -0.00068 -0.00067 -0.00060 -0.00058 0.00002 0.00009 0.00005 0.00012 -0.00006 -0.00011 -0.00009 -0.00014 0.00007 0.00000 0.00005 -0.00002 0.00002 -0.00003 -0.00004 -0.00009 0.00006 0.00004 0.00010 0.00008 -0.00006 0.00004 -0.00001 0.00009 0.00002 -0.00009 0.00004 -0.00006 0.00007 0.00045 -0.00047 -0.00008 -0.00004 0.00000 0.00008 0.00005 0.00007 0.00011 0.00012 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00013 -0.00012 -0.00012 -0.00026 0.00005 -0.00001 0.00008 -0.00001 0.00016 0.00020 -0.00018 -0.00019 -0.00007 -0.00001 0.00025 0.00004 -0.00002 -0.00002 -0.00013 0.00007 0.00006 0.00001 -0.00007 0.00006 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00114 -0.00111 -0.00133 0.00002 0.00009 -0.00003 0.00055 -0.00003 0.00014 0.00010 -0.00040 -0.00005 0.00003 -0.00007 -0.00012 -0.00003 -0.00013 0.00012 0.00020 0.00011 -0.00098 -0.00115 -0.00074 -0.00090 -0.00088 -0.00104 -0.00093 -0.00101 -0.00108 -0.00116 -0.00082 -0.00090 -0.00021 -0.00017 -0.00005 -0.00001 0.00019 0.00028 0.00003 0.00012 -0.00007 -0.00025 0.00001 -0.00017 0.00001 -0.00002 -0.00004 -0.00006 0.00002 0.00002 -0.00006 -0.00007 0.00005 0.00008 0.00007 0.00011 -0.00007 -0.00010 -0.00006 -0.00009 -0.00007 0.00045 -0.00068 -0.00016 2.78457 1.87316 2.59251 2.58045 2.57799 2.58442 2.96172 2.87420 2.10129 2.85770 2.09754 2.08421 2.67635 2.67470 2.68922 2.66779 2.06835 2.67106 2.07406 2.67400 2.07111 2.67109 2.07082 2.07154 2.07100 2.67303 2.06961 2.06870 1.90550 2.03987 2.02709 1.90456 1.87167 1.91891 1.96664 1.89425 1.90767 1.97828 1.88393 1.89543 1.91384 1.89688 1.89382 2.10146 2.09911 2.08219 2.05569 2.10111 2.12628 2.09861 2.07732 2.10690 2.10330 2.09278 2.08707 2.09972 2.09062 2.09284 2.09461 2.09195 2.09659 2.14417 2.02586 2.11313 2.08788 2.09778 2.09750 2.13229 2.03387 2.11702 2.12155 2.03893 2.12269 -0.96141 -3.09659 1.11426 -3.11148 0.01509 0.00518 -3.13678 0.00855 -3.12399 0.01211 -3.13591 3.12124 0.99792 -1.05201 -1.08496 3.07491 1.02497 1.03027 -1.09305 3.14020 0.66101 -2.51236 -1.43503 1.67478 2.74059 -0.43278 1.92999 -1.19635 -2.24671 0.91014 -0.17913 2.97772 3.10560 -0.06453 -0.00453 3.10853 -3.09972 0.05152 0.01045 -3.12150 -0.02303 3.10907 3.10292 -0.04817 -0.00502 3.13365 -3.11758 0.02108 -0.00682 -3.13975 3.12515 -0.00777 0.00868 -3.14147 -3.12998 0.00306 -0.00278 -3.13582 3.13013 -0.00291 -0.01980 3.12854 3.12218 -0.01267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.002943 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.103542e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 21 7 14 12 15 5 6 16 7 17 18 8 9 12 10 19 11 20 13 22 13 23 24 25 15 26 27 1.4736 0.9912 1.3719 1.3655 1.3642 1.3676 1.5672 1.521 1.112 1.5122 1.11 1.1029 1.4163 1.4154 1.4231 1.4117 1.0945 1.4135 1.0975 1.415 1.096 1.4135 1.0958 1.0962 1.0959 1.4145 1.0952 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 12 1 1 1 5 5 6 4 4 4 7 7 17 4 4 8 2 2 5 6 6 10 6 6 11 8 8 13 9 9 13 3 3 7 10 10 11 2 2 15 3 3 14 1 2 3 4 4 4 4 4 4 5 5 5 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 21 14 15 5 6 16 6 16 16 7 17 18 17 18 18 8 9 9 5 12 12 10 19 19 11 20 20 13 22 22 13 23 23 7 24 24 11 25 25 15 26 26 14 27 27 109.1848 116.8827 116.1505 109.1382 107.2356 109.9459 112.6761 108.5335 109.2926 113.3358 107.9516 108.6108 109.6586 108.6836 108.4936 120.4029 120.2713 119.3014 117.7898 120.3811 121.8232 120.2411 119.0254 120.7129 120.5104 119.9052 119.5822 120.3048 119.7861 119.9089 120.0114 119.8615 120.1252 122.8486 116.0735 121.076 119.6274 120.1923 120.1784 122.1683 116.5333 121.2984 121.5522 116.8249 121.6219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 21 21 21 14 14 7 7 15 15 12 12 1 1 1 6 6 6 16 16 16 1 1 5 5 16 16 4 4 17 17 18 18 4 4 9 9 4 4 8 8 2 2 5 5 6 6 19 19 6 6 20 20 8 8 22 22 9 9 23 23 2 2 26 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 4 4 4 7 7 14 14 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 5 6 16 5 12 15 26 7 24 14 27 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 2 12 2 12 2 12 10 19 10 19 11 20 11 20 3 24 3 24 13 22 13 22 13 23 13 23 11 25 11 25 10 25 10 25 3 27 3 -55.0192 -177.3578 63.9187 -178.2757 0.8589 0.2986 -179.7558 0.4918 -178.9991 0.6882 -179.6519 178.8369 57.175 -60.2721 -62.1567 176.1814 58.7343 59.0233 -62.6386 179.9143 37.9295 -143.8819 -82.1791 96.0095 157.0744 -24.737 110.6337 -68.4876 -128.665 52.2136 -10.2162 170.6625 177.9496 -3.6878 -0.2565 178.1061 -177.612 2.9359 0.5965 -178.8556 -1.3153 178.1508 177.7836 -2.7503 -0.2877 179.5457 -178.6224 1.2111 -0.3922 -179.8954 179.0617 -0.4415 0.4941 -179.9978 -179.3392 0.169 -0.1552 -179.6634 179.3467 -0.1616 -1.13 179.2264 178.9269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744662 0.000000 5.738589 2.823422 0.000000 1.442323 3.598994 4.381476 0.000000 2.414121 2.442275 3.798986 1.543752 0.000000 2.354681 3.805908 4.798549 1.512378 2.537422 0.000000 3.763672 1.361469 2.423565 2.536480 1.496823 3.125364 0.000000 2.684445 4.609085 6.070700 2.528960 3.378487 1.400879 4.186545 0.000000 3.629205 3.889444 4.320957 2.518076 3.353758 1.402360 3.329641 2.428947 0.000000 4.057653 5.349227 6.803588 3.811454 4.600733 2.422075 5.154800 1.397725 2.800379 0.000000 4.733954 4.740756 5.303432 3.803188 4.580195 2.421513 4.485533 2.798337 1.397323 2.422180 0.000000 4.415931 2.415729 1.353461 3.105463 2.554671 3.761378 1.421039 5.047982 3.598117 5.964805 4.801450 0.000000 4.906646 5.406237 6.475852 4.309339 5.094369 2.797002 5.279450 2.422841 2.424259 1.398318 1.399130 5.863095 0.000000 5.972720 1.356623 2.413386 4.714794 3.685569 4.806170 2.326188 5.689092 4.537146 6.251960 5.224268 2.713063 6.045536 0.000000 6.394783 2.415158 1.357415 5.035365 4.222769 5.230239 2.725968 6.336549 4.725524 6.920192 5.484143 2.316722 6.546434 1.412205 0.000000 2.077052 4.056761 4.070473 1.113980 2.208904 2.180899 2.800811 3.385232 2.708248 4.550711 4.073421 2.823635 4.826004 4.976856 4.982797 0.000000 2.611845 3.107020 4.180751 2.190117 1.109449 3.484556 2.142593 4.258905 4.356716 5.562154 5.635131 2.923319 6.144191 4.276843 4.715073 2.595344 0.000000 2.669320 2.517400 4.580474 2.175399 1.118267 2.729337 2.157606 3.121077 3.704181 4.274909 4.713367 3.470728 4.950774 3.872024 4.725277 3.117175 1.763162 0.000000 2.335030 5.000818 6.665834 2.726198 3.447300 2.158254 4.552052 1.092097 3.414381 2.169165 3.890347 5.531738 3.416978 6.212416 6.949634 3.689162 4.123720 3.017799 0.000000 4.021465 3.761131 3.490957 2.725270 3.416037 2.168099 3.055049 3.418080 1.088433 3.888796 2.155619 2.900105 3.408349 4.200555 4.079428 2.530400 4.315720 4.028543 4.315490 0.000000 0.975665 5.116856 5.897472 2.006293 2.678247 3.223138 4.031050 3.659331 4.399905 5.032899 5.592885 4.545738 5.855426 6.326268 6.658937 2.295755 2.463245 3.084494 3.250281 4.618561 0.000000 4.687546 6.173155 7.827551 4.684213 5.409462 3.408155 6.069253 2.156981 3.889032 1.088655 3.409302 6.972692 2.159941 7.108738 7.878889 5.489736 6.310654 4.928257 2.496939 4.977447 5.646058 0.000000 5.706304 5.213740 5.382136 4.673248 5.378912 3.408071 5.036066 3.886899 2.156532 3.408506 1.088563 5.132825 2.159678 5.435840 5.512543 4.777945 6.425526 5.594609 4.978907 2.478908 6.517572 4.308333 0.000000 4.157292 3.413105 2.086769 2.973570 2.814234 3.853525 2.203060 5.202618 3.763292 6.209664 5.067131 1.094615 6.154727 3.807556 3.295629 2.334311 2.972193 3.888831 5.634604 2.990808 4.140111 7.230505 5.419804 0.000000 5.959554 6.259603 7.315234 5.397593 6.145747 3.885264 6.256080 3.408873 3.409550 2.159486 2.159694 6.816700 1.088262 6.782150 7.287142 5.893205 7.206971 5.947538 4.317099 4.305001 6.914883 2.488434 2.486974 7.145964 0.000000 6.804321 2.091204 3.411557 5.606826 4.533158 5.554375 3.305661 6.265762 5.276555 6.680524 5.760866 3.808917 6.448708 1.095906 2.198577 5.974536 5.131222 4.503386 6.775680 5.055978 7.205964 7.444176 5.920390 4.903414 7.069422 0.000000 7.468450 3.411534 2.093105 6.091162 5.317442 6.209796 3.820629 7.306993 5.565325 7.784537 6.180267 3.296789 7.280511 2.197696 1.094712 5.981302 5.788300 5.798999 7.971118 4.867716 7.731324 8.739072 6.042815 4.172602 7.927115 2.571945 0.000000 0.9713306 0.4253418 0.3487318 -9.95443 -9.95411 -9.95305 -9.91174 -9.90756 -9.89916 -9.89880 -9.89779 -9.89735 -9.89375 -0.95051 -0.91737 -0.84598 -0.78189 -0.74621 -0.70333 -0.67420 -0.66589 -0.61227 -0.60401 -0.56803 -0.54807 -0.52190 -0.48616 -0.47320 -0.46358 -0.46241 -0.43791 -0.42421 -0.40515 -0.39982 -0.39015 -0.37991 -0.37096 -0.36787 -0.35560 -0.33797 -0.31987 -0.30484 -0.30372 -0.29553 -0.28446 -0.25577 -0.24938 -0.23152 -0.22236 -0.21748 -0.20022 -0.09059 -0.07133 -0.03183 -0.02976 0.03564 0.05541 0.08333 0.09298 0.10067 0.11234 0.11378 0.13020 0.13147 0.13507 0.14087 0.14927 0.15373 0.16234 0.16895 0.17839 0.18318 0.19878 0.20274 0.21873 0.22299 0.23276 0.24923 0.25879 0.26583 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-242.4711 31.4274 -9.9163 14.6298 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737429 0.000000 5.881511 2.857252 0.000000 1.473554 3.530161 4.495425 0.000000 2.478258 2.470485 3.830385 1.567212 0.000000 2.411012 3.589791 4.868376 1.520997 2.570513 0.000000 3.840603 1.371851 2.447920 2.573059 1.512241 3.107124 0.000000 2.813001 4.202989 6.033300 2.549418 3.343503 1.416260 4.050148 0.000000 3.659129 3.798291 4.497827 2.546994 3.466061 1.415386 3.428730 2.443600 0.000000 4.186649 4.889702 6.745521 3.846937 4.589106 2.452091 5.015540 1.411740 2.820007 0.000000 4.800818 4.543658 5.413603 3.848831 4.680045 2.456147 4.527543 2.826207 1.413482 2.444958 0.000000 4.575785 2.425277 1.364178 3.251312 2.565485 3.890273 1.423112 5.082918 3.838368 6.000890 4.989855 0.000000 5.015654 5.040448 6.479278 4.359517 5.144070 2.839063 5.218292 2.451817 2.448359 1.415042 1.413477 5.964773 0.000000 5.976901 1.365489 2.428095 4.660766 3.713462 4.592306 2.332503 5.278764 4.424031 5.748698 4.971139 2.709094 5.609568 0.000000 6.462613 2.433558 1.367559 5.056895 4.250849 5.140346 2.739035 6.092121 4.732850 6.609017 5.378085 2.318544 6.292019 1.414537 0.000000 2.127377 3.972324 4.168495 1.111961 2.190995 2.160432 2.807392 3.426611 2.652368 4.594191 4.053589 2.963449 4.848806 4.899415 4.980719 0.000000 2.680112 3.244621 4.135737 2.181866 1.109984 3.502918 2.155998 4.276029 4.404513 5.593759 5.693743 2.820409 6.197506 4.389224 4.752249 2.514628 0.000000 2.712645 2.518828 4.583664 2.185376 1.102925 2.795952 2.138202 3.086405 3.874492 4.283506 4.882408 3.448225 5.053144 3.879811 4.727876 3.094024 1.795872 0.000000 2.499152 4.575161 6.595148 2.741078 3.365746 2.169800 4.377640 1.094528 3.430809 2.183889 3.920455 5.523576 3.447409 5.791810 6.686426 3.757316 4.133763 2.885651 0.000000 4.011576 3.895033 3.848755 2.753836 3.588872 2.181038 3.308997 3.439910 1.097548 3.917450 2.175838 3.294338 3.439930 4.333561 4.308353 2.423703 4.378224 4.256249 4.338069 0.000000 0.991232 5.058625 6.002873 2.028270 2.613368 3.281186 4.032166 3.762253 4.459156 5.153825 5.686644 4.647122 5.977013 6.296452 6.698243 2.419697 2.383705 2.942053 3.360053 4.648808 0.000000 4.836537 5.651830 7.724505 4.722988 5.373809 3.443162 5.889720 2.175179 3.915954 1.095981 3.438557 6.971645 2.179473 6.531013 7.504421 5.553882 6.340839 4.894336 2.515298 5.013356 5.779993 0.000000 5.759875 5.110663 5.553872 4.722983 5.508665 3.446419 5.136258 3.922014 2.177437 3.440129 1.095833 5.367993 2.180266 5.274193 5.482783 4.743914 6.494013 5.804001 5.016187 2.500946 6.606011 4.346936 0.000000 4.389282 3.420586 2.092174 3.216835 2.808251 4.131423 2.199410 5.421597 4.139384 6.452730 5.420570 1.096207 6.456391 3.805101 3.299961 2.627794 2.750144 3.852046 5.800823 3.461009 4.308985 7.447566 5.799941 0.000000 6.076958 5.879571 7.305738 5.455408 6.200359 3.934991 6.192089 3.444792 3.442535 2.182476 2.180917 6.913757 1.095930 6.309562 7.000864 5.924385 7.267574 6.057354 4.354429 4.345484 7.047323 2.512673 2.514385 7.450772 0.000000 6.773094 2.097643 3.420488 5.514899 4.566937 5.263754 3.313746 5.735539 5.075787 6.007091 5.375591 3.804237 5.836562 1.095189 2.193158 5.860841 5.288827 4.525091 6.242103 5.120546 7.148275 6.669673 5.629643 4.900172 6.392200 0.000000 7.532065 3.425448 2.102325 6.108585 5.345393 6.104894 3.833713 7.037739 5.548199 7.429633 6.033101 3.303288 6.973550 2.196158 1.094710 5.978078 5.827865 5.801562 7.685583 5.073191 7.777246 8.310999 5.968808 4.184039 7.573727 2.557482 0.000000 0.9059781 0.4450462 0.3551061 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= 173 173 173 173 173 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 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= 6555 NPrTT= 33762 LenC2= 6130 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.113163444815 -648.171886781426 -0.058723336611 -648.294145818165 -0.122259036739 -648.303947257656 -0.009801439492 -648.309263281045 -0.005316023388 -648.310119658836 -0.000856377791 -648.310145451711 -0.000025792875 -648.310151245343 -0.000005793632 -648.310290768970 -0.000139523627 -648.310291022146 -0.000000253176 -648.310291085831 -0.000000063685 -648.310291317027 -0.000000231196 -648.310291330567 -0.000000013540 -648.310291331041 -0.000000000474 -648.310291331095 -0.000000000054 -648.310291331133 -0.000000000038 -648.310291331121 0.000000000012 -648.310291331 17 6.456379826524e+02 -3.359743138192e+03 1.140790501390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34433340e-01 2.59476270e-01 2.15486717e-02 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 7 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 -0.018750914 0.010095904 -0.004694914 -0.003247291 -0.001731154 -0.008102197 0.006056508 -0.000554348 0.010851046 -0.000184394 0.004145896 0.002300657 -0.000676421 0.003620457 -0.012258270 0.009602817 0.004640251 0.006754989 0.002376423 0.001997753 -0.000345268 -0.002286482 0.007818294 -0.007454961 0.003174612 -0.000676866 0.001696353 -0.006390224 0.000657177 -0.005622557 0.002127376 -0.009006654 0.005364500 -0.002557564 0.001915240 -0.003050853 -0.005864519 -0.008940454 0.000153022 0.003508406 -0.004633662 -0.000072517 0.002369853 -0.005583080 -0.003458083 0.002031587 -0.006477392 -0.001540319 0.000455293 0.001591149 0.004640741 0.003867385 -0.002833805 0.008831513 -0.000049534 0.001225887 0.000585325 0.003664744 0.000511821 0.003830575 0.006393492 0.010503915 0.000684586 -0.004078631 -0.000041569 -0.002756161 0.000861946 -0.004098558 0.002892590 0.000245197 0.000438501 0.000356849 -0.003230953 -0.004252668 0.000073773 0.000537291 -0.000054371 0.000769370 0.000043996 -0.000277663 -0.000429791 0.018750914 0.005018255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.316008072914 -648.316075417626 -0.000067344712 -648.316075473078 -0.000000055452 -648.316075872431 -0.000000399353 -648.316076031821 -0.000000159390 -648.316076041997 -0.000000010176 -648.316076042179 -0.000000000182 -648.316076042239 -0.000000000060 -648.316076042256 -0.000000000018 -648.316076042 9 6.451401270009e+02 -3.349625381531e+03 1.136037976149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.769348 -14.026315 -14.022726 -9.969353 -9.966505 -9.955327 -9.955030 -9.954241 -9.916686 -9.912080 -9.904391 -9.904071 -9.903259 -9.902409 -9.898879 -0.938266 -0.912347 -0.842946 -0.775819 -0.742822 -0.700811 -0.670901 -0.664198 -0.608229 -0.604664 -0.567797 -0.545485 -0.519717 -0.482733 -0.470222 -0.459364 -0.458767 -0.437539 -0.420251 -0.405580 -0.397755 -0.387188 -0.379804 -0.369421 -0.365209 -0.352418 -0.340440 -0.316446 -0.305579 -0.302372 -0.296968 -0.287642 -0.255988 -0.252125 -0.232197 -0.222190 -0.216962 -0.203005 -0.093610 -0.071560 -0.037271 -0.033896 0.033490 0.051404 0.081666 0.093195 0.099794 0.106570 0.110122 0.124677 0.129258 0.133786 0.134867 0.144656 0.149480 0.157784 0.163117 0.173067 0.177012 0.191403 0.201898 0.205852 0.220499 0.223236 0.244759 0.254607 0.263387 0.275575 0.283182 0.288643 0.294883 0.309037 0.311880 0.317935 0.328945 0.338922 0.347255 0.350163 0.354126 0.359854 0.364431 0.370539 0.384571 0.387481 0.394119 0.397124 0.409410 0.416488 0.421759 0.429696 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85943 0.94558 0.93042 1.13008 0.96050 1.34050 0.41812 0.21188 0.52517 1.15984 0.83020 0.89724 0.76176 0.94570 0.89898 1.05525 0.21923 -0.02601 0.25891 1.15984 0.83025 0.89741 0.75465 0.94253 0.90051 1.05452 0.22880 -0.03114 0.25279 1.17447 0.81399 0.74190 0.62582 0.83415 0.78448 0.91847 0.09112 0.07050 0.16696 1.17427 0.81410 0.72558 0.69201 0.87276 0.88882 0.91933 0.12208 0.17667 0.16791 1.17438 0.81395 0.75757 0.38719 0.85005 0.88189 0.86013 -0.01308 -0.13033 -0.08097 1.17445 0.81405 0.77268 0.36329 0.84034 0.85750 0.84851 0.08637 -0.06843 0.08197 1.17438 0.81402 0.75277 0.55710 0.84490 0.91651 0.85084 0.12254 0.14097 0.19826 1.17439 0.81404 0.75152 0.55720 0.85743 0.89520 0.86122 0.21800 0.08749 0.21585 1.17442 0.81414 0.75565 0.52215 0.85840 0.88963 0.85535 0.19085 -0.00237 0.16392 1.17442 0.81415 0.75589 0.51654 0.84360 0.90351 0.85668 0.08542 0.12821 0.14436 1.17440 0.81413 0.76612 0.50439 0.81727 0.87939 0.89443 0.17361 0.16725 0.20879 1.17442 0.81417 0.75565 0.53345 0.85072 0.90662 0.84385 0.14420 0.12920 0.08663 1.17444 0.81421 0.77613 0.46551 0.80617 0.87428 0.90167 0.15489 0.14980 0.17666 1.17443 0.81425 0.77370 0.46306 0.85178 0.88091 0.85098 0.19546 0.11461 0.13278 0.51816 0.26720 0.51039 0.28243 0.50680 0.23037 0.51282 0.22756 0.51616 0.25474 0.48972 0.17077 0.51618 0.26035 0.51625 0.25815 0.51609 0.23613 0.51608 0.25732 0.51394 0.24231 0.51390 0.23997 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 N 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 -0.454058 -0.001121 0.009834 -0.221839 -0.553515 0.499214 0.229272 -0.372290 -0.432344 -0.222154 -0.222780 -0.399779 -0.238920 -0.293756 -0.251971 0.214640 0.207177 0.262830 0.259615 0.229102 0.339516 0.223465 0.225603 0.247775 0.226602 0.243750 0.246132 0.00000 4.71959480e-01 1.40563588e-01 -9.10369526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1996 0.3573 -0.2314 1.2729 -93.3470 -72.9888 -90.2599 4.4858 -0.2799 0.7413 -7.8151 12.5431 -4.7280 4.4858 -0.2799 0.7413 -17.8474 15.0215 1.6431 21.9573 -37.5731 -39.4534 -9.5798 -0.4352 0.8877 12.8130 -2820.1523 -967.4612 -481.5394 45.2896 11.0628 51.2886 13.4656 19.1243 16.6070 -590.8499 -564.3401 -258.0891 26.8845 -3.3808 13.4107 0 -648.316076 8.076E-9 2.816E-5 -5.8103384,9.3254913,-3.515153,3.3351142,-0.2080713,0.5511148 C01 [X(C12H12N2O1)] 0.4719595 0.1405636 -0.091037 @ -0.000016208 0.000024400 -0.000047959 -0.000040611 -0.000006465 -0.000066657 0.000045882 0.000022096 0.000070849 -0.000026590 -0.000081702 0.000030315 0.000014777 0.000026024 -0.000048598 0.000012884 0.000031609 0.000010446 0.000049141 0.000041937 0.000092618 -0.000024366 -0.000027126 -0.000014379 0.000001093 -0.000000509 -0.000004565 0.000014687 -0.000012703 0.000004684 -0.000000069 -0.000000166 -0.000006742 -0.000047665 0.000024555 -0.000051022 0.000004655 -0.000000578 -0.000000718 0.000029569 -0.000018150 0.000059040 -0.000038011 -0.000032585 -0.000055502 -0.000001775 0.000023056 -0.000013210 -0.000012096 -0.000007182 0.000016069 -0.000012349 -0.000014614 0.000004313 0.000004142 -0.000007628 -0.000003100 -0.000005645 0.000001236 -0.000000310 -0.000007104 -0.000013552 0.000010504 0.000004998 -0.000010018 -0.000003011 0.000005343 0.000002262 0.000004244 -0.000004298 0.000013212 0.000000351 0.000013517 -0.000008386 0.000000686 0.000018697 0.000008850 0.000002571 0.000017401 0.000022128 0.000009083 188.1411999999999 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000215978 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10386.inp" -scrdir="/scratch/" chk=000215978-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 000215978 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 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000158 0.000048 0.054284 0.016531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.342815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.1312195302 174 408 174 53 53 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737428 0.000000 5.881512 2.857252 0.000000 1.473554 3.530161 4.495425 0.000000 2.478258 2.470485 3.830385 1.567212 0.000000 2.411012 3.589791 4.868377 1.520997 2.570513 0.000000 3.840602 1.371850 2.447921 2.573059 1.512241 3.107125 0.000000 2.813001 4.202989 6.033300 2.549419 3.343502 1.416260 4.050147 0.000000 3.659129 3.798292 4.497828 2.546993 3.466060 1.415385 3.428730 2.443600 0.000000 4.186649 4.889701 6.745522 3.846938 4.589105 2.452090 5.015539 1.411740 2.820007 0.000000 4.800818 4.543658 5.413603 3.848831 4.680044 2.456146 4.527543 2.826206 1.413482 2.444958 0.000000 4.575784 2.425276 1.364178 3.251312 2.565484 3.890274 1.423111 5.082917 3.838369 6.000890 4.989855 0.000000 5.015654 5.040448 6.479279 4.359517 5.144070 2.839063 5.218292 2.451816 2.448358 1.415042 1.413477 5.964774 0.000000 5.976901 1.365490 2.428096 4.660767 3.713462 4.592307 2.332503 5.278764 4.424032 5.748698 4.971140 2.709095 5.609569 0.000000 6.462613 2.433558 1.367559 5.056895 4.250849 5.140346 2.739035 6.092121 4.732850 6.609016 5.378085 2.318545 6.292019 1.414537 0.000000 2.127377 3.972323 4.168495 1.111960 2.190994 2.160432 2.807392 3.426611 2.652368 4.594191 4.053589 2.963448 4.848806 4.899416 4.980718 0.000000 2.680112 3.244621 4.135738 2.181866 1.109984 3.502918 2.155998 4.276028 4.404513 5.593758 5.693742 2.820408 6.197505 4.389224 4.752249 2.514627 0.000000 2.712644 2.518828 4.583665 2.185376 1.102925 2.795952 2.138202 3.086404 3.874491 4.283505 4.882408 3.448224 5.053143 3.879811 4.727876 3.094024 1.795872 0.000000 2.499152 4.575161 6.595148 2.741078 3.365746 2.169800 4.377640 1.094529 3.430809 2.183889 3.920455 5.523575 3.447409 5.791811 6.686426 3.757316 4.133762 2.885650 0.000000 4.011576 3.895033 3.848755 2.753836 3.588872 2.181038 3.308997 3.439910 1.097548 3.917450 2.175838 3.294339 3.439930 4.333561 4.308353 2.423704 4.378223 4.256248 4.338069 0.000000 0.991232 5.058625 6.002874 2.028270 2.613369 3.281186 4.032166 3.762254 4.459156 5.153826 5.686644 4.647122 5.977013 6.296453 6.698243 2.419697 2.383705 2.942054 3.360053 4.648808 0.000000 4.836537 5.651830 7.724505 4.722989 5.373809 3.443162 5.889720 2.175179 3.915954 1.095981 3.438557 6.971645 2.179473 6.531014 7.504421 5.553883 6.340839 4.894336 2.515298 5.013356 5.779994 0.000000 5.759875 5.110663 5.553872 4.722983 5.508665 3.446419 5.136258 3.922014 2.177437 3.440130 1.095833 5.367993 2.180266 5.274193 5.482783 4.743914 6.494012 5.804000 5.016187 2.500945 6.606012 4.346936 0.000000 4.389281 3.420586 2.092175 3.216834 2.808250 4.131423 2.199410 5.421597 4.139383 6.452729 5.420570 1.096207 6.456391 3.805101 3.299962 2.627794 2.750144 3.852045 5.800823 3.461009 4.308985 7.447566 5.799941 0.000000 6.076958 5.879571 7.305738 5.455408 6.200358 3.934990 6.192088 3.444791 3.442534 2.182475 2.180916 6.913757 1.095930 6.309561 7.000863 5.924384 7.267573 6.057353 4.354429 4.345483 7.047323 2.512673 2.514385 7.450771 0.000000 6.773094 2.097643 3.420488 5.514899 4.566937 5.263754 3.313745 5.735539 5.075787 6.007090 5.375591 3.804237 5.836563 1.095189 2.193158 5.860841 5.288826 4.525091 6.242102 5.120546 7.148276 6.669672 5.629643 4.900172 6.392199 0.000000 7.532064 3.425448 2.102325 6.108585 5.345392 6.104894 3.833713 7.037739 5.548199 7.429632 6.033101 3.303288 6.973550 2.196157 1.094710 5.978078 5.827865 5.801561 7.685582 5.073191 7.777247 8.310998 5.968808 4.184040 7.573726 2.557481 0.000000 C12H12N2O 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,11,8,9,15,14,5,12,6,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2,14.2/rA:27ON2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s5;s6;s6;s8;s9;s3s7;s10s11;s2;s3s14;s4;s5;s5;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9059781 0.4450462 0.3551061 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= 6555 NPrTT= 33762 LenC2= 6130 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.130276372285 -648.182725271523 -0.052448899238 -648.297650569341 -0.114925297818 -648.309482948887 -0.011832379546 -648.314843597042 -0.005360648155 -648.315727801581 -0.000884204539 -648.315755951638 -0.000028150057 -648.315761920461 -0.000005968823 -648.316114690306 -0.000352769845 -648.316115007844 -0.000000317538 -648.316115081131 -0.000000073288 -648.316115367333 -0.000000286202 -648.316115388367 -0.000000021034 -648.316115389387 -0.000000001020 -648.316115389508 -0.000000000121 -648.316115389540 -0.000000000032 -648.316115389546 -0.000000000006 -648.316115390 17 6.451398836728e+02 -3.349624687590e+03 1.136037468998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 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= 7.63D-15 1.19D-09 XBig12= 2.86D+02 6.95D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 6.56D+01 1.19D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 2.82D-01 6.70D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 1.41D-04 1.14D-03. 58 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 2.94D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 4.25D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.41D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.884 5.950 151.767 23.757 -1.394 111.242 234.470 20.367 301.741 76.442 -5.474 237.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.100S 2017-11-23T04:16:02.000+01:00 -18.76935 -14.02633 -14.02274 -9.96935 -9.96651 -9.95534 -9.95504 -9.95425 -9.91668 -9.91208 -9.90440 -9.90408 -9.90326 -9.90242 -9.89890 -0.93826 -0.91236 -0.84295 -0.77582 -0.74282 -0.70081 -0.67091 -0.66420 -0.60824 -0.60467 -0.56780 -0.54549 -0.51972 -0.48274 -0.47024 -0.45937 -0.45877 -0.43754 -0.42025 -0.40559 -0.39776 -0.38719 -0.37981 -0.36942 -0.36521 -0.35242 -0.34044 -0.31646 -0.30558 -0.30238 -0.29697 -0.28764 -0.25599 -0.25213 -0.23220 -0.22220 -0.21696 -0.20302 -0.09362 -0.07156 -0.03728 -0.03390 0.03349 0.05140 0.08167 0.09318 0.09979 0.10652 0.11012 0.12468 0.12925 0.13378 0.13486 0.14465 0.14947 0.15778 0.16311 0.17306 0.17701 0.19140 0.20188 0.20584 0.22046 0.22322 0.24470 0.25456 0.26338 0.27557 0.28319 0.28859 0.29482 0.30901 0.31187 0.31792 0.32891 0.33885 0.34725 0.35012 0.35411 0.35983 0.36439 0.37054 0.38456 0.38744 0.39410 0.39711 0.40937 0.41650 0.42174 0.42968 0.43310 0.44537 0.45470 0.46495 0.48548 0.49452 0.50815 0.52284 0.53399 0.55275 0.56073 0.57115 0.59093 0.61434 0.62595 0.62764 0.63970 0.64731 0.66280 0.67330 0.68895 0.70126 0.73266 0.74624 0.78742 0.79670 0.82082 0.83978 0.87777 0.89992 0.90827 0.92142 0.93092 0.94712 0.96784 0.98179 1.03433 1.04300 1.06745 1.08923 1.10872 1.12551 1.15374 1.17712 1.21036 1.24276 1.28519 1.30224 1.32717 1.36981 1.40898 1.50913 1.53203 1.71722 22.29817 22.36208 22.41100 22.53541 22.55988 22.59417 22.60076 22.62256 22.65108 22.66810 22.68804 22.78354 31.47188 31.53399 41.50824 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 N 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 -0.454025 -0.001019 0.009889 -0.221963 -0.553586 0.499316 0.229322 -0.372243 -0.432402 -0.222117 -0.222769 -0.399843 -0.238892 -0.293879 -0.251924 0.214632 0.207155 0.262805 0.259634 0.229062 0.339517 0.223447 0.225599 0.247793 0.226597 0.243765 0.246128 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 O N N C C C C C C C C C C C C -0.114507 -0.001019 0.009889 -0.007331 -0.083626 0.499316 0.229322 -0.112609 -0.203340 0.001330 0.002830 -0.152050 -0.012294 -0.050114 -0.005796 0.00000 -4.61956564e-01 1.76097867e-01 7.97021561e-02 1.39883899e+02 5.95027726e+00 1.51766961e+02 2.37568255e+01 -1.39434115e+00 1.11242185e+02 -2.1617 0.0011 0.0012 0.0012 7.4471 17.8040 30.6434 37.7450 38.7793 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 29.0463 37.5576 38.7469 96.2464 112.5484 195.5032 213.0085 274.9488 309.1721 331.7596 347.6359 402.5420 402.9887 425.9214 494.7458 551.6099 579.9129 599.4102 616.5981 650.9388 703.0321 750.0984 766.8611 772.0940 826.9721 850.2864 854.1200 918.4375 925.7886 942.5146 960.0466 971.8880 978.2451 982.7187 990.5659 994.6928 1006.3416 1027.2497 1036.5202 1082.5379 1128.7143 1158.0070 1172.2488 1174.2960 1186.5832 1218.0840 1241.9601 1245.1282 1281.8971 1298.8147 1319.3083 1323.9895 1379.4880 1387.8549 1399.3566 1441.6258 1443.6604 1447.8360 1486.2296 1505.7710 1535.2059 1597.1080 1617.3566 2946.2016 2973.9049 3083.6032 3114.5795 3123.9431 3126.3140 3135.3082 3140.0496 3155.6454 3161.5973 3167.4795 3553.2814 4.7009 5.0712 4.6457 5.0857 4.4060 3.9389 4.3794 2.7238 1.4221 3.6389 2.1895 3.7729 3.2493 5.8833 4.3932 3.1320 3.8225 8.2606 6.4042 5.7197 1.7432 3.4959 1.9336 2.4844 2.2759 2.3325 1.2600 1.4338 1.4291 2.0845 1.5107 5.2258 1.4075 5.3721 5.9403 1.4119 3.2541 2.1603 2.8551 1.5916 1.6367 1.4661 1.0787 1.5223 1.1228 1.5520 1.9881 4.3917 1.3924 1.4241 1.3131 1.2757 3.0687 2.1546 1.9792 1.7087 1.8872 1.3391 2.4160 7.3173 4.8174 6.1805 6.1464 1.0845 1.0659 1.0958 1.0870 1.0922 1.0869 1.0881 1.0924 1.0963 1.0994 1.0994 1.0660 0.0023 0.0042 0.0041 0.0278 0.0329 0.0887 0.1171 0.1213 0.0801 0.2360 0.1559 0.3602 0.3109 0.6288 0.6336 0.5615 0.7574 1.7487 1.4346 1.4279 0.5076 1.1589 0.6699 0.8726 0.9170 0.9936 0.5416 0.7126 0.7217 1.0910 0.8204 2.9083 0.7936 3.0567 3.4342 0.8230 1.9417 1.3431 1.8073 1.0989 1.2286 1.1583 0.8734 1.2368 0.9314 1.3567 1.8068 4.0115 1.3481 1.4154 1.3466 1.3175 3.4407 2.4452 2.2835 2.0923 2.3173 1.6538 3.1443 9.7751 6.6896 9.2884 9.4729 5.5465 5.5540 6.1389 6.2126 6.2801 6.2588 6.3022 6.3459 6.4322 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