Gaussian 09 GINC-KIMIK2019 CBGUSER 000217307 EM64L-G09RevD.01 6-Dec-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 264.15939999999983 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27105.inp" -scrdir="/scratch/" chk=000217307.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 000217307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 16 16 17 17 18 19 9 9 4 11 12 14 20 15 20 14 25 26 15 27 28 13 20 29 30 14 15 16 17 18 19 18 21 19 22 23 24 1.2214 1.2216 1.2649 1.3851 1.4395 1.3792 1.3828 1.3728 1.3881 1.3659 1.011 1.0142 1.3699 1.0098 1.0091 1.4729 1.3732 1.0078 1.0078 1.4503 1.4546 1.4112 1.4095 1.4069 1.4053 1.3897 1.0909 1.3912 1.0903 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 14 15 14 14 25 15 15 27 1 1 2 20 20 29 3 3 14 4 4 16 9 9 18 5 5 7 6 6 8 12 12 18 12 12 19 13 13 16 13 13 17 5 5 6 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 20 20 25 26 26 27 28 28 2 13 13 29 30 30 14 15 15 16 17 17 18 19 19 7 11 11 8 11 11 18 21 21 19 22 22 16 23 23 17 24 24 6 10 10 120.4658 117.2776 117.1773 116.8903 120.0959 121.9345 117.968 120.4382 121.1947 118.3572 124.5188 117.7587 117.7225 120.4663 120.4426 119.0834 129.1534 115.2078 115.6377 116.6291 122.3999 120.6603 119.4167 119.4549 121.1283 114.78 122.1279 123.0921 115.4724 122.4976 122.0299 119.5896 119.8673 120.5432 119.6788 119.95 120.371 119.5118 119.5499 120.9383 119.4302 119.6301 120.9395 125.663 117.3108 117.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 3 3 20 20 14 14 20 20 15 15 25 25 26 26 27 27 28 28 1 1 2 2 29 29 30 30 3 3 15 15 3 3 14 14 4 4 17 17 4 4 16 16 9 9 19 19 9 9 18 18 12 12 21 21 12 12 22 22 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 11 11 12 12 14 14 20 20 15 15 20 20 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 14 15 16 17 7 11 6 10 8 11 5 10 5 11 5 11 6 11 6 11 18 19 18 19 5 6 5 6 5 7 5 7 6 8 6 8 18 21 18 21 19 22 19 22 16 23 16 23 17 24 17 24 13 23 13 23 13 24 13 24 177.8875 -3.2454 177.1618 131.8803 -54.4878 179.7032 -0.3814 -0.3221 179.739 -179.9634 0.0999 0.4615 -179.5994 0.3633 -179.5512 179.8912 -0.0233 0.5033 -179.5597 179.3416 -0.7213 0.2285 -179.8441 -179.7386 0.1887 179.4827 -0.4615 0.5032 -179.4411 -178.7308 1.1775 0.8605 -179.2312 178.9344 -0.9982 -0.7153 179.3521 173.5229 -6.4587 -0.227 179.7914 -173.0025 6.8043 0.3787 -179.8145 -179.9966 0.0711 0.0773 -179.855 -179.8521 0.0076 0.0739 179.9337 -0.0004 179.9309 179.981 -0.0876 -0.2986 179.8435 179.8954 0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8036 LenP2D= 26138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00726 0.01424 0.01558 0.01628 0.01734 0.01825 0.01845 0.01899 0.01911 0.01941 0.02033 0.02040 0.02042 0.02047 0.02061 0.02072 0.02092 0.02095 0.02106 0.02133 0.02140 0.02149 0.04892 0.05814 0.09208 0.10374 0.13323 0.14431 0.15885 0.16000 0.16001 0.16001 0.16004 0.16022 0.16052 0.16108 0.19897 0.22290 0.22582 0.24126 0.24732 0.24827 0.24993 0.25001 0.25005 0.25019 0.25045 0.25187 0.25935 0.27104 0.31714 0.33485 0.34097 0.34132 0.34560 0.34730 0.35009 0.36939 0.40302 0.41796 0.43220 0.43671 0.44496 0.45288 0.45402 0.45891 0.46081 0.46175 0.46301 0.46350 0.46478 0.46921 0.47602 0.48092 0.48470 0.50331 0.50697 0.51290 0.53035 0.67707 0.74902 0.94725 0.96041 RFO step: Lambda=-4.14079586D-08. 1 2 3 0.00183780 0.00000137 0.00000000 0.00000083 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D55 D56 D57 D58 D59 D60 D61 2.44728 2.44778 2.52951 2.59351 2.68117 2.58008 2.59120 2.56721 2.60417 2.56958 1.92759 1.97354 2.57809 1.92268 1.92639 2.78420 2.58808 1.92166 1.92174 2.76152 2.75545 2.69432 2.69946 2.67373 2.67782 2.65122 2.06842 2.64782 2.06475 2.06526 2.06609 2.05504 2.00202 2.02711 2.02474 2.07365 2.01357 2.19596 2.08279 2.06565 2.13474 2.15953 2.06203 2.06162 2.07892 2.07953 2.12474 2.23164 2.03809 2.01345 2.01972 2.18280 2.08065 2.08057 2.08043 2.12219 2.07798 2.13201 2.07320 2.06557 2.13885 2.07877 2.10924 2.06763 2.10631 2.10038 2.07470 2.10810 2.07280 2.08264 2.12775 2.08111 2.07645 2.12563 2.23020 2.03144 2.02155 -3.13432 0.00709 -3.13555 -3.11842 0.02732 -3.14047 0.00144 0.00172 -3.14061 3.14023 -0.00065 -0.00212 3.14021 -0.00201 3.13928 3.14002 -0.00189 0.00100 -3.14127 -3.13962 0.00130 0.00047 3.14101 -3.14125 -0.00072 -3.14089 0.00005 0.00033 3.14127 3.13682 -0.00445 -0.00374 3.13817 -3.13736 0.00495 0.00333 -3.13755 -3.13929 0.00301 -0.00158 3.14072 3.13857 -0.00120 0.00126 -3.13852 3.14061 -0.00080 0.00009 -3.14131 -3.14092 0.00008 -0.00041 3.14059 0.00091 -3.14087 -3.14140 0.00000 -0.00028 -3.14126 3.13946 -0.00152 0.00004 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00013 0.00033 0.00028 0.00102 0.00115 -0.00002 0.00008 0.00009 0.00001 -0.00003 -0.00005 -0.00010 -0.00003 -0.00005 -0.00015 0.00002 -0.00007 0.00002 0.00004 0.00005 0.00008 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00004 -0.00026 -0.00016 -0.00021 -0.00011 0.00024 0.00022 0.00020 0.00017 0.00005 0.00009 -0.00007 -0.00003 -0.00008 0.00000 0.00006 0.00014 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00009 -0.00006 0.00005 0.00006 -0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00001 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00001 0.00009 0.00000 0.00000 -0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00011 -0.00002 0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00004 -0.00010 0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00007 -0.00004 -0.00011 0.00015 -0.00004 0.00006 0.00005 -0.00011 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00008 0.00007 0.00005 -0.00003 -0.00002 0.00006 -0.00010 0.00004 -0.00002 0.00000 0.00002 0.00023 0.00012 0.00014 0.00090 0.00078 0.00001 0.00000 -0.00002 0.00008 0.00001 -0.00006 0.00004 -0.00006 0.00009 0.00009 -0.00016 -0.00016 -0.00005 0.00001 0.00004 0.00010 -0.00003 -0.00004 0.00005 0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 0.00008 0.00008 0.00002 0.00004 -0.00010 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00007 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00004 0.00000 0.00007 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00001 -0.00003 0.00015 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00009 0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00004 -0.00012 0.00017 -0.00005 0.00005 0.00003 -0.00009 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00004 -0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00002 0.00000 0.00002 0.00036 0.00045 0.00042 0.00191 0.00192 -0.00001 0.00008 0.00007 0.00010 -0.00002 -0.00011 -0.00006 -0.00008 0.00004 -0.00005 -0.00014 -0.00023 -0.00004 0.00005 0.00010 0.00018 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00026 -0.00016 -0.00023 -0.00013 0.00027 0.00018 0.00024 0.00015 0.00002 0.00006 0.00002 0.00005 -0.00005 0.00005 -0.00005 0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00010 -0.00006 0.00000 2.44732 2.44782 2.52948 2.59351 2.68121 2.58009 2.59121 2.56721 2.60417 2.56957 1.92759 1.97347 2.57809 1.92268 1.92638 2.78407 2.58808 1.92166 1.92174 2.76152 2.75549 2.69430 2.69950 2.67372 2.67789 2.65122 2.06842 2.64776 2.06473 2.06526 2.06609 2.05500 2.00217 2.02711 2.02477 2.07367 2.01358 2.19593 2.08280 2.06562 2.13476 2.15943 2.06210 2.06165 2.07893 2.07951 2.12474 2.23161 2.03816 2.01342 2.01960 2.18297 2.08060 2.08062 2.08046 2.12210 2.07796 2.13204 2.07318 2.06557 2.13885 2.07876 2.10928 2.06762 2.10628 2.10039 2.07465 2.10814 2.07283 2.08262 2.12773 2.08116 2.07637 2.12565 2.23018 2.03144 2.02157 -3.13397 0.00753 -3.13513 -3.11650 0.02924 -3.14049 0.00152 0.00179 -3.14051 3.14021 -0.00076 -0.00218 3.14012 -0.00197 3.13922 3.13988 -0.00212 0.00096 -3.14122 -3.13952 0.00148 0.00046 3.14098 -3.14122 -0.00071 -3.14088 0.00009 0.00030 3.14126 3.13657 -0.00461 -0.00397 3.13804 -3.13709 0.00513 0.00357 -3.13740 -3.13927 0.00306 -0.00157 3.14076 3.13852 -0.00116 0.00121 -3.13846 3.14056 -0.00084 0.00008 -3.14133 -3.14091 0.00004 -0.00042 3.14053 0.00093 -3.14086 -3.14142 -0.00003 -0.00024 -3.14117 3.13940 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.006494 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.566417e-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 R29 R30 R31 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 16 16 17 17 18 19 9 9 4 11 12 14 20 15 20 14 25 26 15 27 28 13 20 29 30 14 15 16 17 18 19 18 21 19 22 23 24 1.295 1.2953 1.3386 1.3724 1.4188 1.3653 1.3712 1.3585 1.3781 1.3598 1.02 1.0444 1.3643 1.0174 1.0194 1.4733 1.3696 1.0169 1.0169 1.4613 1.4581 1.4258 1.4285 1.4149 1.417 1.403 1.0946 1.4012 1.0926 1.0929 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 14 15 14 14 25 15 15 27 1 1 2 20 20 29 3 3 14 4 4 16 9 9 18 5 5 7 6 6 8 12 12 18 12 12 19 13 13 16 13 13 17 5 5 6 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 20 20 25 26 26 27 28 28 2 13 13 29 30 30 14 15 15 16 17 17 18 19 19 7 11 11 8 11 11 18 21 21 19 22 22 16 23 23 17 24 24 6 10 10 117.745 114.7071 116.1449 116.0089 118.8116 115.369 125.8194 119.3353 118.3529 122.3118 123.7318 118.1458 118.1224 119.1131 119.1482 121.7386 127.8635 116.774 115.3625 115.7217 125.0654 119.2125 119.208 119.1997 121.5923 119.0595 122.1551 118.7854 118.3485 122.547 119.1045 120.8508 118.4665 120.6827 120.3429 118.8716 120.7854 118.7625 119.3267 121.9108 119.2389 118.9717 121.7894 127.7813 116.3927 115.826 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 3 3 20 20 14 14 20 20 15 15 25 25 26 26 27 27 28 28 1 1 2 2 29 29 30 30 3 3 15 15 3 3 14 14 4 4 17 17 4 4 16 16 9 9 19 19 9 9 18 18 12 12 21 21 12 12 22 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 11 11 12 12 14 14 20 20 15 15 20 20 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 14 15 16 17 7 11 6 10 8 11 5 10 5 11 5 11 6 11 6 11 18 19 18 19 5 6 5 6 5 7 5 7 6 8 6 8 18 21 18 21 19 22 19 22 16 23 16 23 17 24 17 24 13 23 13 23 13 24 13 -179.5835 0.406 -179.6535 -178.6721 1.5653 -179.9359 0.0824 0.0986 -179.9438 179.9222 -0.0373 -0.1215 179.9207 -0.115 179.8673 179.9096 -0.108 0.0573 -179.9818 -179.8867 0.0742 0.027 179.9666 -179.9806 -0.041 -179.96 0.0027 0.0189 179.9817 179.7268 -0.255 -0.2144 179.8039 -179.7572 0.2836 0.1908 -179.7684 -179.8681 0.1724 -0.0908 179.9497 179.827 -0.0689 0.0721 -179.8238 179.9435 -0.0457 0.0054 -179.9839 -179.9615 0.0045 -0.0234 179.9426 0.0523 -179.9587 -179.9891 -0.0002 -0.0161 -179.9811 179.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15939999999983 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162218 0.000000 7.182859 6.999158 0.000000 6.333771 6.358852 1.264949 0.000000 10.628114 10.605000 3.792122 4.313789 0.000000 10.829955 10.524609 3.681387 4.766425 2.465106 0.000000 8.816382 9.005538 3.071523 2.858062 2.312392 4.186863 0.000000 9.279864 8.797539 2.772713 4.035060 4.185164 2.319228 4.932765 0.000000 1.221414 1.221593 6.445254 5.685192 9.993300 10.068052 8.287716 8.450550 0.000000 12.657085 12.483881 5.532307 6.355892 2.353755 2.354724 4.666024 4.673915 11.958307 0.000000 8.521183 8.363617 1.385096 2.301147 2.476579 2.479164 2.476344 2.471118 7.807718 4.155329 0.000000 4.940685 4.941002 2.311119 1.439494 5.747765 5.991555 4.207021 4.824303 4.252542 7.737996 3.607753 0.000000 2.310240 2.309952 4.990778 4.213079 8.521996 8.636780 6.850763 7.116289 1.472934 10.493529 6.345007 2.779608 0.000000 9.251306 9.255112 2.561005 2.943066 1.379249 2.823735 1.365879 3.739566 8.621936 3.601756 1.450336 4.380181 7.151292 0.000000 9.487823 9.168531 2.398065 3.576114 2.816942 1.372782 3.743502 1.369920 8.713902 3.594871 1.454644 4.699572 7.292846 2.458684 0.000000 4.125167 4.724692 3.432322 2.425835 6.581778 7.025402 4.816690 5.926341 3.759802 8.661214 4.627858 1.411209 2.415987 5.218498 5.771935 0.000000 4.723960 4.125881 2.970433 2.496612 6.537648 6.478126 5.195206 5.025316 3.759676 8.370594 4.288778 1.409476 2.414875 5.224171 5.154220 2.450871 0.000000 2.736640 3.575836 4.644053 3.705228 7.944657 8.288786 6.150139 6.986006 2.486863 10.006828 5.919591 2.420683 1.406891 6.573793 6.990399 1.389737 2.816204 0.000000 3.574804 2.735955 4.316416 3.753552 7.909624 7.832918 6.451530 6.243351 2.485989 9.758362 5.660661 2.421540 1.405306 6.579736 6.492504 2.817970 1.391201 2.449161 0.000000 11.288325 11.120165 4.160098 4.997407 1.382751 1.388064 3.574259 3.582053 10.586430 1.373221 2.782131 6.369395 9.122001 2.357223 2.352639 7.312181 7.013189 8.648157 8.398909 0.000000 4.800146 5.693264 3.643800 2.624846 6.318335 6.981533 4.493428 6.140806 4.643757 8.436304 4.627188 2.171358 3.411283 5.010899 5.828138 1.090876 3.435822 2.159221 3.908749 7.132965 0.000000 5.691085 4.798735 2.839779 2.741498 6.239214 5.975837 5.187418 4.504531 4.641888 7.903292 4.010905 2.170240 3.408581 5.023665 4.697074 3.436166 1.090339 3.906467 2.158273 6.583458 4.331778 0.000000 2.423601 3.903030 5.564250 4.590209 8.698971 9.147484 6.826949 7.900642 2.691182 10.794612 6.783826 3.423538 2.168423 7.346735 7.877179 2.167790 3.912115 1.096160 3.435231 9.454072 2.507659 5.002433 0.000000 3.903440 2.424303 5.075404 4.657833 8.640670 8.406160 7.300372 6.711367 2.691783 10.383147 6.379864 3.423777 2.167796 7.354510 7.082861 3.913823 2.169055 3.435974 1.096078 9.046601 5.004665 2.506004 4.328783 0.000000 9.562730 9.828846 4.080263 3.823854 2.479840 4.734064 1.010966 5.790753 9.087292 4.720348 3.386384 5.120102 7.678804 2.067011 4.525665 5.620708 6.115669 6.926360 7.334032 3.857120 5.206777 6.115592 7.530015 8.182141 0.000000 7.856831 8.112773 2.821840 2.212033 3.258352 4.839237 1.014158 5.154668 7.360392 5.602471 2.717392 3.411619 5.945539 2.087956 4.139790 3.917592 4.466457 5.216322 5.640555 4.430218 3.623051 4.612539 5.878823 6.533003 1.735579 0.000000 10.121895 9.565405 3.782478 5.044521 4.745147 2.499249 5.797148 1.009775 9.276576 4.745963 3.385881 5.797340 7.986979 4.531603 2.073143 6.886610 5.918594 7.906590 7.083017 3.880521 7.100733 5.341965 8.812872 7.472254 6.598565 6.098221 0.000000 8.390854 7.867039 2.454073 3.641369 4.816577 3.253579 5.131529 1.009111 7.546348 5.596476 2.689677 4.166729 6.256146 4.110624 2.080147 5.261991 4.248937 6.211008 5.383468 4.421299 5.594639 3.779931 7.139157 5.830989 6.071272 5.154964 1.733756 0.000000 13.251417 12.997291 6.079950 7.020255 3.277477 2.541703 5.578295 4.756961 12.519132 1.007781 4.745656 8.352619 11.068499 4.424745 3.904775 9.318935 8.903661 10.640248 10.280764 2.074783 9.137814 8.376553 11.450348 10.852835 5.698562 6.478994 4.612581 5.741027 0.000000 13.138022 13.045624 6.130063 6.813163 2.543876 3.279595 4.748908 5.586087 12.479181 1.007839 4.747051 8.233327 11.007948 3.913828 4.419345 9.090049 8.936653 10.455859 10.324446 2.074593 8.793223 8.513208 11.203499 10.984253 4.585923 5.742877 5.723838 6.471148 1.737461 0.000000 1.1856402 0.1165293 0.1094906 -14.03008 -14.02835 -14.02698 -13.99667 -13.99614 -10.01963 -10.00683 -10.00459 -9.96211 -9.95842 -9.94788 -9.93246 -9.93123 -9.92691 -9.92608 -1.16390 -0.99287 -0.97522 -0.92833 -0.88047 -0.86992 -0.82123 -0.81653 -0.78638 -0.76952 -0.72527 -0.70747 -0.66479 -0.62308 -0.60365 -0.57968 -0.57255 -0.54480 -0.53139 -0.53091 -0.49919 -0.49460 -0.49120 -0.48503 -0.47810 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0.19760 -0.15948 1.17435 0.81401 0.76761 0.35164 0.78314 0.85706 0.95302 -0.03896 0.21945 -0.22414 1.17447 0.81411 0.78143 0.25049 0.88406 0.82826 0.81671 0.00688 0.12034 0.12224 1.17448 0.81407 0.78166 0.27573 0.89130 0.82248 0.81030 0.01482 0.10820 0.12784 1.17435 0.81405 0.75252 0.55145 0.92140 0.77265 0.93712 0.04927 0.23507 0.15524 1.17434 0.81407 0.75247 0.53626 0.93004 0.77929 0.92554 0.08630 0.23818 0.10597 1.17437 0.81406 0.75560 0.54454 0.94259 0.74923 0.93307 0.10704 0.21682 0.10480 1.17437 0.81404 0.75575 0.54787 0.93060 0.74606 0.94633 0.07965 0.21511 0.13386 1.17449 0.81438 0.78575 0.24145 0.86127 0.82857 0.81922 -0.00001 0.23768 0.23055 0.51300 0.22896 0.51288 0.22650 0.50668 0.21001 0.50646 0.21115 0.49183 0.18096 0.47861 0.15678 0.49133 0.17848 0.48877 0.16829 0.49239 0.17403 0.49256 0.17487 -7.8063 -0.0890 0.2599 7.8111 -135.2037 -108.1933 -105.7354 -0.5627 2.6820 -8.3915 -18.8262 8.1842 10.6421 -0.5627 2.6820 -8.3915 -560.5435 4.2798 -5.7580 -5.6198 -12.8068 11.7691 -4.0193 1.0696 -7.8205 22.3067 -10608.6489 -462.0180 -711.3593 20.8441 70.5352 18.3349 81.0694 17.2777 108.9101 -1772.4403 -1926.4104 -146.4366 -28.4558 1.9369 3.5993 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 0 264.15939999999983 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284296 0.000000 7.308482 6.970464 0.000000 6.397001 6.435994 1.338560 0.000000 10.622034 10.635626 3.768003 4.254349 0.000000 10.976982 10.466164 3.674169 4.786754 2.468725 0.000000 8.634625 8.995460 2.960457 2.649799 2.348730 4.180155 0.000000 9.488497 8.618239 2.740158 4.078682 4.181435 2.338131 4.855725 0.000000 1.295046 1.295309 6.446400 5.703433 9.956582 10.069513 8.140248 8.430928 0.000000 12.687274 12.449116 5.484131 6.297046 2.329256 2.327902 4.677488 4.665811 11.909578 0.000000 8.616759 8.342669 1.372429 2.320723 2.474534 2.470434 2.428603 2.433624 7.797701 4.116808 0.000000 5.031784 5.029013 2.322154 1.418814 5.668589 5.989780 3.985762 4.842810 4.288298 7.660811 3.588217 0.000000 2.376546 2.376477 4.998792 4.230468 8.483302 8.645629 6.693483 7.112159 1.473336 10.446422 6.339847 2.814964 0.000000 9.257454 9.296972 2.545786 2.892696 1.365320 2.820397 1.359762 3.723200 8.596037 3.560776 1.461333 4.309535 7.123031 0.000000 9.668945 9.109553 2.410938 3.635624 2.817197 1.358508 3.715907 1.364268 8.733206 3.553538 1.458121 4.730005 7.322103 2.467193 0.000000 4.178394 4.800989 3.605084 2.408680 6.494082 7.191362 4.456842 6.234226 3.770893 8.649892 4.728948 1.425772 2.424971 5.138894 6.001212 0.000000 4.807132 4.177459 2.799570 2.526346 6.521998 6.321512 5.173685 4.682788 3.774586 8.271948 4.171250 1.428493 2.431241 5.219873 4.974026 2.462001 0.000000 2.776224 3.653592 4.780203 3.713048 7.880034 8.437825 5.858572 7.246589 2.491399 10.002532 6.005410 2.460217 1.414875 6.519730 7.189707 1.402965 2.842712 0.000000 3.655503 2.776812 4.198671 3.785556 7.899712 7.703348 6.419253 5.954938 2.493150 9.673075 5.570891 2.454817 1.417043 6.580243 6.350107 2.832393 1.401166 2.471951 0.000000 11.328597 11.082578 4.115367 4.947616 1.371204 1.378066 3.573627 3.572782 10.540997 1.369550 2.747278 6.298880 9.078890 2.322538 2.320883 7.320084 6.906110 8.659084 8.307259 0.000000 4.851669 5.780087 3.912338 2.582662 6.189747 7.257161 3.962886 6.644509 4.663460 8.450155 4.800706 2.172233 3.426568 4.889518 6.189894 1.094563 3.445882 2.175682 3.926701 7.177741 0.000000 5.782557 4.846662 2.500605 2.778722 6.247963 5.660180 5.284570 3.789637 4.663676 7.761770 3.788899 2.177538 3.430356 5.044935 4.302906 3.446464 1.092620 3.935158 2.173530 6.421367 4.338008 0.000000 2.430974 3.976193 5.753451 4.595148 8.623349 9.372889 6.473260 8.291366 2.689835 10.817787 6.914398 3.461783 2.170483 7.282816 8.161942 2.187166 3.935159 1.092888 3.451750 9.497523 2.539237 5.027720 0.000000 3.972014 2.425162 4.898815 4.701956 8.660492 8.195450 7.351275 6.238911 2.685702 10.285186 6.249734 3.458057 2.168930 7.382963 6.838671 3.925160 2.184644 3.449259 1.093327 8.935567 5.019627 2.536376 4.333062 0.000000 9.295739 9.824955 3.979995 3.601206 2.532307 4.757777 1.020038 5.743644 8.902832 4.771824 3.355100 4.871089 7.484988 2.055801 4.521281 5.152745 6.124181 6.533145 7.323346 3.890744 4.490981 6.287855 7.029636 8.287846 0.000000 7.591051 8.001177 2.533696 1.813505 3.266477 4.721443 1.044351 4.904136 7.114987 5.565965 2.533417 3.033468 5.677956 2.038741 3.974275 3.413869 4.311761 4.814950 5.486776 4.360971 2.943461 4.575039 5.436844 6.461281 1.837938 0.000000 10.357785 9.350455 3.757498 5.095993 4.759066 2.526715 5.743484 1.017440 9.257341 4.760500 3.359295 5.825624 7.986499 4.528698 2.063126 7.228331 5.558699 8.201494 6.766141 3.892902 7.659525 4.594755 9.258383 6.937764 6.580007 5.871634 0.000000 8.573945 7.621803 2.342117 3.620196 4.755201 3.255255 4.957104 1.019401 7.481426 5.560942 2.585241 4.130932 6.202408 4.025686 2.054588 5.552397 3.775258 6.451533 4.993606 4.373424 6.093088 2.821257 7.520559 5.230974 5.923547 4.787557 1.784142 0.000000 13.309557 12.920617 6.020697 6.967030 3.255814 2.489659 5.582092 4.731361 12.465431 1.016900 4.692925 8.280543 11.019049 4.381155 3.839721 9.358681 8.754827 10.678583 10.148281 2.065175 9.242054 8.139879 11.541791 10.676245 5.749532 6.415944 4.605724 5.704635 0.000000 13.107382 13.026493 6.068405 6.720146 2.497668 3.257013 4.754785 5.575539 12.406681 1.016939 4.700293 8.122660 10.934519 3.854226 4.378370 8.990790 8.866452 10.373944 10.262868 2.065567 8.671554 8.449827 11.119878 10.943695 4.628944 5.733115 5.741248 6.423137 1.776582 0.000000 1.1849848 0.1189797 0.1081298 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8053 LenP2D= 26197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -973.834232287503 -973.977401424280 -0.143169136777 -974.183974688493 -0.206573264212 -974.182577941955 0.001396746537 -974.225216868133 -0.042638926177 -974.234183256957 -0.008966388825 -974.235232794134 -0.001049537177 -974.235344755722 -0.000111961587 -974.235362479858 -0.000017724136 -974.235377486224 -0.000015006366 -974.235398147123 -0.000020660900 -974.235398141148 0.000000005975 -974.235398279853 -0.000000138705 -974.235398353730 -0.000000073876 -974.235398451617 -0.000000097887 -974.235398455883 -0.000000004266 -974.235398456360 -0.000000000477 -974.235398456381 -0.000000000021 -974.235398456398 -0.000000000018 -974.235398456 19 9.705894697196e+02 -5.081996351300e+03 1.733974322624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07122607e+00 -3.50164674e-02 1.02248782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.050982044 0.014621039 0.081487988 0.034539613 -0.010050872 -0.090294876 -0.031402576 0.030295981 -0.035875102 0.037043947 -0.028284602 0.037173476 -0.002440588 0.004973093 -0.004481159 -0.003533389 -0.005434608 0.004912457 0.007665033 0.000542331 -0.000764559 0.003775791 -0.003883829 0.003907648 -0.069767074 -0.004096311 0.007054419 0.007368189 0.000356783 0.000235371 -0.001213962 0.002196048 -0.003725541 -0.019140343 -0.003355019 0.005217486 -0.009888582 -0.000696756 0.000823549 -0.014552143 -0.002650199 0.002397873 -0.014752925 0.000440539 -0.001530323 -0.003812668 -0.002543678 0.003258631 -0.007512086 0.000957623 -0.004526320 0.012992995 0.003327620 0.008888686 0.011023497 0.000032089 -0.010463569 0.018385472 0.002099876 -0.001182355 -0.002171398 -0.000754571 0.001250189 -0.002674289 -0.000778930 -0.001311282 -0.000085372 0.000090369 -0.002154847 0.000428885 0.000241640 0.001945003 -0.010503964 -0.001987105 0.001343664 0.009680107 0.007047587 -0.005587893 -0.009168710 0.001149722 -0.001492875 0.009709804 -0.003780886 0.003654552 -0.000801195 0.006747258 -0.006308151 -0.000174111 -0.006822231 0.006147861 0.090294876 0.019282292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.263122701686 -974.263165576459 -0.000042874773 -974.263165421567 0.000000154892 -974.263165754718 -0.000000333151 -974.263165813931 -0.000000059213 -974.263165901389 -0.000000087457 -974.263165907123 -0.000000005734 -974.263165907330 -0.000000000207 -974.263165907363 -0.000000000033 -974.263165907368 -0.000000000005 -974.263165907 10 9.699887794915e+02 -5.079560172203e+03 1.733121233817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13276 0.85884 0.99007 0.93049 1.20716 1.04375 1.03585 0.36917 0.35203 0.30125 1.13276 0.85884 0.99005 0.93038 1.31434 1.01537 0.95712 0.42714 0.33685 0.25872 1.15983 0.83012 0.89178 0.80035 0.95273 0.88410 1.03897 0.05339 0.25934 0.20760 1.15981 0.83016 0.87961 0.86709 0.92290 0.93812 1.02057 0.09640 0.30582 0.23353 1.15963 0.83047 0.87616 0.71802 0.94652 0.98084 1.03990 0.01207 0.30237 0.23557 1.15963 0.83047 0.87549 0.72476 0.97418 0.97309 1.02000 0.05683 0.29407 0.20177 1.15915 0.83116 0.82880 0.76884 1.03922 1.09169 1.00232 0.21805 0.42397 0.24809 1.15906 0.83131 0.82239 0.74516 1.01049 1.13195 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0.51229 0.24184 0.51176 0.23308 0.50686 0.20740 0.50685 0.21028 0.48784 0.19059 0.45216 0.16250 0.48674 0.18030 0.48220 0.17102 0.48732 0.17514 0.48734 0.17545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.221351 -0.221553 -0.078227 -0.254003 -0.101563 -0.110294 -0.611290 -0.604978 0.019319 -0.573380 -0.083255 0.267023 0.380618 0.186452 0.174875 -0.345853 -0.288410 -0.341240 -0.338657 0.014749 0.245865 0.255155 0.285736 0.282872 0.321572 0.385342 0.332954 0.346784 0.337534 0.337208 0.00000 -3.67097827e+00 -1.42205658e-02 -1.00992825e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3307 -0.0361 -0.0257 9.3308 -137.8223 -113.9978 -101.8683 -2.4367 3.3976 -9.3456 -19.9261 3.8983 16.0278 -2.4367 3.3976 -9.3456 -603.2454 -0.5280 -15.9754 6.8343 -13.2043 14.6389 -18.4599 0.5852 -5.0217 19.3561 -10805.1921 -374.7288 -783.7724 -43.0850 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0.000001589 -0.000002899 -0.000002293 0.000001934 -0.000004497 0.000011646 0.000000707 -0.000001605 -0.000001573 0.000008132 0.000004998 0.000002477 0.000007211 -0.000008843 0.000000202 -0.000041578 -0.000014555 0.000013272 -0.000001780 0.000005017 -0.000000205 -0.000003619 0.000001276 0.000005731 -0.000003397 -0.000000422 -0.000000425 -0.000001757 -0.000005030 0.000002855 264.15939999999983 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000217307 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H10N8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15939999999983 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30544.inp" -scrdir="/scratch/" chk=000217307-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000035 0.090115 0.031641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.539475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.1869833943 220 520 220 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15939999999983 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284296 0.000000 7.308482 6.970464 0.000000 6.397000 6.435994 1.338560 0.000000 10.622034 10.635626 3.768003 4.254349 0.000000 10.976982 10.466163 3.674169 4.786754 2.468725 0.000000 8.634625 8.995461 2.960457 2.649799 2.348729 4.180155 0.000000 9.488497 8.618239 2.740158 4.078682 4.181435 2.338131 4.855726 0.000000 1.295045 1.295310 6.446401 5.703432 9.956582 10.069513 8.140248 8.430928 0.000000 12.687274 12.449115 5.484130 6.297046 2.329255 2.327902 4.677487 4.665811 11.909578 0.000000 8.616758 8.342669 1.372428 2.320724 2.474534 2.470434 2.428603 2.433624 7.797701 4.116807 0.000000 5.031784 5.029013 2.322154 1.418814 5.668589 5.989780 3.985763 4.842810 4.288299 7.660811 3.588217 0.000000 2.376546 2.376477 4.998792 4.230468 8.483302 8.645629 6.693484 7.112159 1.473336 10.446422 6.339848 2.814964 0.000000 9.257453 9.296972 2.545786 2.892696 1.365320 2.820398 1.359762 3.723201 8.596037 3.560776 1.461333 4.309534 7.123031 0.000000 9.668945 9.109553 2.410937 3.635625 2.817197 1.358508 3.715907 1.364269 8.733206 3.553537 1.458122 4.730005 7.322103 2.467193 0.000000 4.178394 4.800989 3.605084 2.408680 6.494082 7.191362 4.456842 6.234226 3.770893 8.649892 4.728948 1.425772 2.424971 5.138894 6.001211 0.000000 4.807132 4.177458 2.799570 2.526346 6.521998 6.321512 5.173685 4.682788 3.774586 8.271948 4.171250 1.428493 2.431241 5.219873 4.974026 2.462001 0.000000 2.776224 3.653592 4.780203 3.713048 7.880034 8.437825 5.858572 7.246589 2.491399 10.002532 6.005410 2.460217 1.414875 6.519730 7.189707 1.402965 2.842711 0.000000 3.655503 2.776812 4.198671 3.785556 7.899711 7.703348 6.419254 5.954938 2.493151 9.673074 5.570891 2.454817 1.417043 6.580242 6.350107 2.832393 1.401166 2.471951 0.000000 11.328597 11.082577 4.115366 4.947616 1.371204 1.378067 3.573627 3.572783 10.540997 1.369550 2.747278 6.298880 9.078890 2.322538 2.320883 7.320084 6.906110 8.659084 8.307258 0.000000 4.851669 5.780087 3.912337 2.582661 6.189746 7.257161 3.962886 6.644509 4.663460 8.450154 4.800705 2.172232 3.426568 4.889517 6.189893 1.094563 3.445882 2.175682 3.926701 7.177741 0.000000 5.782557 4.846662 2.500605 2.778722 6.247963 5.660180 5.284570 3.789637 4.663677 7.761769 3.788899 2.177538 3.430357 5.044935 4.302906 3.446464 1.092620 3.935158 2.173529 6.421367 4.338007 0.000000 2.430973 3.976194 5.753451 4.595148 8.623350 9.372889 6.473261 8.291366 2.689834 10.817787 6.914398 3.461783 2.170483 7.282816 8.161943 2.187167 3.935160 1.092889 3.451751 9.497524 2.539237 5.027721 0.000000 3.972015 2.425162 4.898816 4.701956 8.660492 8.195449 7.351276 6.238911 2.685703 10.285186 6.249734 3.458057 2.168930 7.382963 6.838671 3.925161 2.184644 3.449260 1.093327 8.935567 5.019628 2.536376 4.333063 0.000000 9.295738 9.824954 3.979994 3.601206 2.532307 4.757777 1.020037 5.743644 8.902831 4.771824 3.355100 4.871089 7.484988 2.055800 4.521280 5.152744 6.124181 6.533145 7.323346 3.890743 4.490980 6.287855 7.029636 8.287846 0.000000 7.591051 8.001177 2.533696 1.813505 3.266477 4.721443 1.044351 4.904136 7.114988 5.565965 2.533417 3.033468 5.677957 2.038741 3.974275 3.413869 4.311761 4.814950 5.486776 4.360970 2.943461 4.575039 5.436845 6.461281 1.837937 0.000000 10.357785 9.350455 3.757499 5.095994 4.759066 2.526714 5.743484 1.017440 9.257342 4.760499 3.359296 5.825624 7.986500 4.528699 2.063126 7.228331 5.558699 8.201494 6.766141 3.892902 7.659525 4.594755 9.258384 6.937764 6.580007 5.871634 0.000000 8.573945 7.621803 2.342117 3.620196 4.755200 3.255254 4.957104 1.019400 7.481427 5.560941 2.585241 4.130932 6.202408 4.025686 2.054587 5.552397 3.775259 6.451533 4.993606 4.373423 6.093087 2.821258 7.520559 5.230975 5.923546 4.787557 1.784142 0.000000 13.309557 12.920617 6.020697 6.967030 3.255814 2.489659 5.582092 4.731361 12.465431 1.016901 4.692925 8.280543 11.019049 4.381156 3.839721 9.358681 8.754827 10.678583 10.148281 2.065175 9.242054 8.139879 11.541791 10.676245 5.749532 6.415944 4.605723 5.704634 0.000000 13.107382 13.026493 6.068405 6.720146 2.497668 3.257014 4.754785 5.575540 12.406682 1.016939 4.700293 8.122661 10.934519 3.854227 4.378371 8.990791 8.866452 10.373944 10.262869 2.065567 8.671554 8.449828 11.119878 10.943696 4.628944 5.733115 5.741248 6.423137 1.776582 0.000000 C10H10N8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15939999999983 AuxInfo=1/0/N:16,17,18,19,12,13,11,14,15,20,7,8,10,5,6,4,3,9,1,2/E:(1,2)(3,4)(8,9)(11,12)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,19.1,20.1/rA:30O1O1N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;;;s1s2;;s3;s4;s9;s5s7s11;s6s8s11;s12;s12;s13s16;s13s17;s5s6s10;s16;s17;s18;s19;s7;s7;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1849846 0.1189797 0.1081298 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= 9870 NPrTT= 51810 LenC2= 8053 LenP2D= 26197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -973.847530110677 -973.991258028136 -0.143727917458 -974.205860440893 -0.214602412757 -974.215080519079 -0.009220078186 -974.247494444758 -0.032413925680 -974.256713324500 -0.009218879742 -974.261101931381 -0.004388606881 -974.263059262004 -0.001957330623 -974.263138930295 -0.000079668291 -974.263156826523 -0.000017896229 -974.263164350649 -0.000007524126 -974.263164050834 0.000000299815 -974.263164603888 -0.000000553054 -974.263164608037 -0.000000004150 -974.263164690179 -0.000000082142 -974.263164707481 -0.000000017302 -974.263164707847 -0.000000000367 -974.263164708037 -0.000000000190 -974.263164707974 0.000000000063 -974.263164708 19 9.699888080318e+02 -5.079560101088e+03 1.733121144954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906155. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 3.89D+03 4.76D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 6.57D+02 5.92D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 2.85D+00 2.38D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.90D-03 7.40D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 8.67D-07 8.35D-05. 24 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 1.58D-10 2.30D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 2.87D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.463 4.062 190.145 -0.423 -0.483 66.654 1284.032 38.995 479.697 -1.539 -2.839 99.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1789.400S Wed Dec 6 18:49:13 2017 -18.78756 -18.78754 -14.19884 -14.05964 -14.04443 -14.03734 -14.03703 -14.02789 -14.00568 -14.00356 -10.02582 -10.01097 -10.00858 -9.96869 -9.96218 -9.95710 -9.93479 -9.93446 -9.92952 -9.92765 -1.09544 -0.95632 -0.93986 -0.93754 -0.88944 -0.87564 -0.82432 -0.81580 -0.80081 -0.77324 -0.72056 -0.70419 -0.66549 -0.62280 -0.60652 -0.58610 -0.57368 -0.55555 -0.53099 -0.52876 -0.49891 -0.49589 -0.48927 -0.47401 -0.45672 -0.44786 -0.44027 -0.43242 -0.42493 -0.42048 -0.41661 -0.41248 -0.40024 -0.38628 -0.37932 -0.35204 -0.35015 -0.34463 -0.32568 -0.32337 -0.27682 -0.26511 -0.25902 -0.25038 -0.24606 -0.23770 -0.22688 -0.22489 -0.22437 -0.20289 -0.20234 -0.13679 -0.10750 -0.05973 -0.04306 -0.03331 -0.01380 0.04632 0.05551 0.06601 0.07266 0.08696 0.09088 0.09361 0.09915 0.10801 0.11058 0.14120 0.14233 0.14847 0.15408 0.16183 0.17267 0.17610 0.18115 0.19198 0.19636 0.21093 0.23063 0.23382 0.23552 0.23961 0.25280 0.25647 0.25664 0.27332 0.28716 0.30377 0.30907 0.31323 0.31338 0.32202 0.32502 0.32842 0.33298 0.33437 0.34387 0.34541 0.36037 0.36248 0.37113 0.37741 0.38858 0.39072 0.39790 0.40808 0.40944 0.41346 0.41615 0.43000 0.43085 0.44637 0.44847 0.45440 0.46690 0.47187 0.48819 0.50029 0.50372 0.52788 0.53120 0.54066 0.54544 0.55871 0.56469 0.59118 0.59994 0.60945 0.61719 0.61995 0.62836 0.63637 0.64044 0.66432 0.67291 0.67772 0.68619 0.68815 0.70718 0.72121 0.74448 0.76644 0.77811 0.79688 0.82451 0.83868 0.84164 0.85553 0.88614 0.89015 0.89587 0.90138 0.91542 0.92918 0.96673 0.97936 1.00942 1.01207 1.04073 1.05275 1.06217 1.06670 1.10265 1.14522 1.16650 1.19681 1.22213 1.25677 1.28809 1.32310 1.35640 1.37057 1.38495 1.43143 1.44544 1.50229 1.52943 1.54361 1.57977 1.75283 22.24787 22.30384 22.43346 22.53071 22.54538 22.55252 22.60498 22.65445 22.69236 22.75017 31.35516 31.42939 31.44981 31.47077 31.48413 31.53712 31.54849 31.58898 41.45936 41.56604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.221368 -0.221576 -0.078092 -0.253988 -0.101545 -0.110183 -0.611247 -0.604914 0.019336 -0.573367 -0.083398 0.267139 0.380681 0.186480 0.174832 -0.345888 -0.288466 -0.341195 -0.338744 0.014521 0.245898 0.255160 0.285702 0.282893 0.321564 0.385307 0.332951 0.346776 0.337531 0.337200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N N N C C C C C C C C C C -0.221368 -0.221576 -0.078092 -0.253988 -0.101545 -0.110183 0.095624 0.074813 0.019336 0.101364 -0.083398 0.267139 0.380681 0.186480 0.174832 -0.099990 -0.033306 -0.055493 -0.055851 0.014521 0.00000 3.67083619e+00 -2.91335953e-02 5.00888912e-03 5.36462860e+02 4.06163980e+00 1.90144821e+02 -4.22983580e-01 -4.82645788e-01 6.66536262e+01 -6.5486 -4.9827 -0.0005 -0.0004 0.0006 3.4974 13.7574 32.7833 56.9736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0218 32.7813 56.9712 70.9564 73.8896 146.7396 166.6219 192.0221 201.1315 205.9287 248.8400 270.6461 315.6180 336.0815 346.7409 389.8394 401.8202 415.5327 458.4045 510.0227 510.9123 514.1623 520.5048 537.2092 540.7952 561.6891 575.4264 619.7402 625.4736 626.1875 630.2361 665.3827 666.8309 680.5298 722.7232 743.3281 767.1087 795.0040 805.4166 838.4274 868.8797 883.2169 910.2439 922.1431 974.0819 988.7742 990.7220 997.4071 1093.4341 1102.4854 1125.9418 1143.4676 1161.2523 1181.0609 1198.8437 1215.5020 1266.7272 1286.1908 1345.9296 1351.8067 1377.5931 1402.2008 1426.3772 1432.6697 1447.2135 1466.4814 1488.7818 1504.7991 1557.7204 1576.7159 1582.5674 1595.8255 1605.1409 1625.6455 3122.2423 3155.8511 3168.9204 3185.5313 3188.5035 3522.9332 3552.4045 3597.9782 3686.1516 3712.4080 5.1708 7.1943 7.0210 7.4246 6.3597 7.8492 7.5852 7.8500 5.0890 7.7797 8.0047 5.1020 2.8292 3.1188 6.9983 4.1650 8.5147 3.0314 5.6800 5.0839 1.6938 1.9233 7.2764 1.2256 7.1395 1.0553 4.1409 1.3858 3.1651 1.3388 6.1848 4.5424 7.4841 6.0871 9.9630 4.7586 9.2627 8.6968 8.1861 1.2505 1.7016 7.2385 1.1200 2.7790 2.0125 1.3363 2.8133 1.3466 3.2581 1.3004 2.1383 2.4042 1.6745 2.5369 3.8692 5.3361 4.1957 1.4117 8.8396 8.6160 7.1968 7.1242 2.5240 4.7822 4.7270 2.4032 2.2679 2.1335 2.2743 4.9205 3.4966 1.8144 6.0430 2.3459 1.0685 1.0896 1.0876 1.0954 1.0966 1.0442 1.0443 1.0867 1.1050 1.1060 0.0005 0.0046 0.0134 0.0220 0.0205 0.0996 0.1241 0.1705 0.1213 0.1944 0.2920 0.2202 0.1660 0.2076 0.4957 0.3729 0.8100 0.3084 0.7032 0.7792 0.2605 0.2996 1.1615 0.2084 1.2302 0.1962 0.8078 0.3136 0.7295 0.3093 1.4474 1.1849 1.9607 1.6609 3.0661 1.5491 3.2115 3.2385 3.1287 0.5179 0.7569 3.3268 0.5467 1.3923 1.1251 0.7697 1.6269 0.7893 2.2951 0.9313 1.5972 1.8521 1.3304 2.0850 3.2764 4.6450 3.9667 1.3760 9.4346 9.2766 8.0470 8.2530 3.0256 5.7832 5.8331 3.0451 2.9616 2.8464 3.2514 7.2072 5.1597 2.7224 9.1734 3.6526 6.1372 6.3935 6.4350 6.5492 6.5685 7.6356 7.7648 8.2887 8.8465 8.9806 0.0208 0.0973 0.6764 0.2847 1.7922 4.0071 0.0595 0.1732 18.4647 0.2806 1.1716 9.7994 8.6620 6.7529 0.8968 11.0780 7.1861 0.0981 10.0460 1.0192 38.8960 184.9569 0.3327 160.8627 1.1129 10.1383 5.8882 259.8309 11.3178 44.2474 0.8161 35.2263 4.2953 0.5321 5.4839 3.1267 5.9659 25.8206 37.3831 0.0033 42.0260 0.6029 134.4510 22.7736 17.7780 0.2681 1.3310 0.2316 53.3040 23.9933 70.8031 46.5165 235.4870 105.8876 7.7561 1228.7097 260.4062 49.4464 451.3185 141.8403 190.1553 101.6312 65.4719 31.4966 74.6778 15.1952 86.5207 139.2982 823.8320 288.8359 447.6249 993.9262 27.2927 103.7383 88.8676 4.1887 1.6530 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