Gaussian 09 GINC-KIMIK2023 CBGUSER 000278145 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4509.inp" -scrdir="/scratch/" chk=000278145.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 000278145 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 3 4 7 6 20 21 5 8 9 11 12 13 10 22 14 23 10 24 25 15 26 16 19 17 27 15 28 29 18 30 18 31 32 1.1569 1.5087 1.4389 1.3778 1.5049 1.1129 1.1148 1.4204 1.432 1.4307 1.4326 1.41 1.4052 1.4227 1.0905 1.3717 1.0915 1.3717 1.0886 1.0896 1.3715 1.0892 1.4083 1.4316 1.3944 1.0912 1.4254 1.0887 1.0888 1.3931 1.0911 1.4012 1.0906 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 6 6 20 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 6 6 16 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 6 20 21 20 21 21 5 8 8 9 11 11 12 13 13 10 22 22 14 23 23 10 24 24 9 25 25 15 26 26 16 19 19 17 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 120.7079 119.2678 120.0239 110.7728 109.5076 111.0964 111.8887 109.5561 103.8341 118.7884 122.7235 118.4878 119.72 119.4171 120.8629 121.7972 119.4717 118.731 120.7927 120.7292 118.4779 121.0073 118.4729 120.5177 120.247 118.769 120.9839 120.4254 118.5831 120.9915 120.6013 118.5151 120.8836 120.4248 121.1935 118.3802 120.6585 119.431 119.9046 120.3191 120.941 118.7397 120.1647 121.0246 118.8105 119.999 119.6795 120.3214 120.3482 119.8576 119.7941 119.8343 120.1057 120.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 19 19 12 12 7 7 -1 -2 180.1686 estimate D2E/DX2|estimate D2E/DX2 180.476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 20 20 21 21 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 22 22 4 4 23 23 5 5 24 24 5 5 26 26 6 6 19 19 6 6 27 27 8 8 28 28 12 12 30 30 13 13 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 20 21 6 20 21 5 8 5 8 10 22 10 22 12 13 12 13 12 13 9 11 9 11 14 23 14 23 10 24 10 24 15 26 15 26 16 19 16 19 17 27 17 27 9 25 9 25 15 28 15 28 7 25 7 25 14 29 14 29 18 30 18 30 18 31 18 31 11 29 11 29 17 32 17 32 16 32 16 32 -103.9582 132.1665 18.0513 75.8134 -48.0619 -162.177 179.184 -1.0135 -0.5859 179.2166 -179.4603 0.3761 0.3129 -179.8506 -107.2629 72.6818 15.2368 -164.8186 129.8304 -50.2249 0.4393 -179.6085 -179.3716 0.5806 179.6601 -0.8609 -0.5368 178.9422 -0.0196 179.9046 -179.9711 -0.0469 -0.2167 179.8386 179.7349 -0.2098 -179.3516 1.1041 0.7033 -178.841 179.4817 -1.4034 -0.5719 178.543 0.1182 -179.9473 -179.7219 0.2126 0.1171 179.9356 -179.3512 0.4672 -0.2652 179.8018 179.8123 -0.1207 -0.2113 179.9683 179.7321 -0.0882 -0.2892 179.825 179.2677 -0.6181 0.0246 179.8953 -179.0862 0.7845 0.2642 -179.9114 -179.5582 0.2661 -0.2677 179.9699 179.6174 -0.145 0.4015 -179.836 -179.4693 0.2933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 51159 LenC2= 8975 LenP2D= 29830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00461 0.01473 0.01633 0.01693 0.01728 0.01830 0.01867 0.01875 0.01957 0.01980 0.02005 0.02032 0.02067 0.02073 0.02090 0.02096 0.02112 0.02122 0.02128 0.02146 0.02150 0.02173 0.02253 0.02276 0.02346 0.05054 0.06021 0.06960 0.10397 0.10667 0.13642 0.14364 0.15031 0.15877 0.15975 0.15998 0.16001 0.16005 0.16015 0.16051 0.16053 0.16170 0.20539 0.21635 0.22009 0.22113 0.22363 0.22658 0.23318 0.23778 0.24114 0.24718 0.24960 0.26712 0.29088 0.31399 0.32350 0.32762 0.33278 0.34684 0.34708 0.34755 0.34768 0.34830 0.34882 0.34911 0.34926 0.34959 0.34975 0.35058 0.36044 0.38740 0.39200 0.39538 0.39795 0.40949 0.41124 0.41961 0.42493 0.42836 0.45645 0.45907 0.46859 0.47676 0.48472 0.49107 0.49515 0.51442 1.17368 RFO step: Lambda=-8.00018371D-09. 1 2 0.00048655 0.00000015 0.00000005 0.00000002 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 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.26179 2.87797 2.73431 2.64730 2.89495 2.09390 2.09244 2.74292 2.71348 2.71073 2.71055 2.70427 2.67304 2.70200 2.07268 2.64019 2.06839 2.63462 2.07218 2.06981 2.63785 2.07250 2.68961 2.72347 2.66852 2.06901 2.70274 2.07024 2.07015 2.66041 2.06855 2.67307 2.07017 2.06885 2.11448 2.08987 2.07882 2.01516 1.89324 1.92682 1.87981 1.90183 1.83813 2.07957 2.14035 2.06326 2.08708 2.08333 2.11277 2.10456 2.12123 2.05661 2.12448 2.08055 2.07815 2.11431 2.08712 2.08176 2.10129 2.07637 2.10552 2.09512 2.08595 2.10212 2.11082 2.07085 2.10151 2.10952 2.10002 2.07365 2.11794 2.07314 2.09207 2.10236 2.09352 2.08730 2.09229 2.10095 2.08994 2.09567 2.08078 2.10674 2.10065 2.08910 2.09344 2.08599 2.09512 2.10208 3.14454 3.14087 -1.26089 2.91141 0.90564 1.88742 -0.22346 -2.22924 -3.13780 -0.00153 -0.00288 3.13339 3.13844 0.00059 0.00342 -3.13443 2.72933 -0.45571 -1.43572 1.66242 0.54980 -2.63525 -0.00017 3.13729 -3.13667 0.00078 -3.13538 0.00754 0.00093 -3.13933 0.00280 3.14041 -3.13458 0.00303 -0.00087 -3.13998 3.13652 -0.00259 3.10070 -0.04074 0.00099 -3.14045 -3.09998 0.05075 -0.00069 -3.13314 -0.00081 -3.13992 3.13705 -0.00206 -0.00258 3.13808 3.13769 -0.00484 -0.00236 3.13673 -3.13990 -0.00082 -0.00074 -3.14030 3.13833 -0.00123 -0.00098 3.13948 3.14046 -0.00227 0.00040 -3.13913 3.13275 -0.00678 0.00248 -3.14114 -3.13818 0.00139 0.00066 3.13976 -3.13979 -0.00068 -0.00036 -3.13946 3.13916 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00009 -0.00002 -0.00052 -0.00049 -0.00051 -0.00055 -0.00052 -0.00054 0.00006 0.00007 0.00009 0.00010 0.00001 0.00006 -0.00001 0.00003 0.00066 0.00068 0.00064 0.00066 0.00065 0.00067 -0.00009 -0.00007 -0.00010 -0.00008 0.00008 0.00004 0.00009 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00006 0.00003 0.00008 0.00000 -0.00005 -0.00002 -0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00007 -0.00002 -0.00011 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00007 0.00002 0.00005 0.00000 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00001 0.00006 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 2.26178 2.87796 2.73431 2.64730 2.89500 2.09389 2.09244 2.74291 2.71349 2.71073 2.71057 2.70437 2.67298 2.70200 2.07268 2.64018 2.06839 2.63463 2.07218 2.06982 2.63784 2.07250 2.68954 2.72347 2.66858 2.06900 2.70275 2.07024 2.07015 2.66046 2.06855 2.67302 2.07016 2.06885 2.11445 2.08990 2.07882 2.01511 1.89324 1.92683 1.87981 1.90185 1.83814 2.07959 2.14032 2.06326 2.08707 2.08332 2.11279 2.10444 2.12136 2.05660 2.12447 2.08055 2.07816 2.11431 2.08709 2.08178 2.10129 2.07639 2.10550 2.09513 2.08595 2.10210 2.11082 2.07084 2.10152 2.10952 2.09994 2.07373 2.11794 2.07321 2.09201 2.10235 2.09353 2.08730 2.09230 2.10095 2.08993 2.09568 2.08082 2.10668 2.10065 2.08906 2.09347 2.08598 2.09509 2.10211 3.14462 3.14085 -1.26141 2.91092 0.90513 1.88687 -0.22398 -2.22977 -3.13774 -0.00146 -0.00279 3.13349 3.13845 0.00064 0.00341 -3.13440 2.72999 -0.45503 -1.43508 1.66308 0.55045 -2.63457 -0.00026 3.13722 -3.13677 0.00071 -3.13531 0.00758 0.00102 -3.13928 0.00281 3.14045 -3.13459 0.00304 -0.00086 -3.13992 3.13656 -0.00251 3.10070 -0.04079 0.00097 -3.14052 -3.09999 0.05072 -0.00069 -3.13316 -0.00088 -3.13994 3.13694 -0.00213 -0.00261 3.13805 3.13770 -0.00483 -0.00229 3.13675 -3.13986 -0.00082 -0.00070 -3.14026 3.13832 -0.00123 -0.00099 3.13945 3.14050 -0.00224 0.00042 -3.13910 3.13280 -0.00673 0.00244 -3.14117 -3.13822 0.00135 0.00070 3.13977 -3.13973 -0.00065 -0.00042 -3.13949 3.13911 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001726 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194199e-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 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 3 4 7 6 20 21 5 8 9 11 12 13 10 22 14 23 10 24 25 15 26 16 19 17 27 15 28 29 18 30 18 31 32 1.1969 1.523 1.4469 1.4009 1.5319 1.108 1.1073 1.4515 1.4359 1.4345 1.4344 1.431 1.4145 1.4298 1.0968 1.3971 1.0945 1.3942 1.0966 1.0953 1.3959 1.0967 1.4233 1.4412 1.4121 1.0949 1.4302 1.0955 1.0955 1.4078 1.0946 1.4145 1.0955 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 6 6 20 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 6 6 16 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 7 6 20 21 20 21 21 5 8 8 9 11 11 12 13 13 10 22 22 14 23 23 10 24 24 9 25 25 15 26 26 16 19 19 17 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 121.1507 119.7405 119.1078 115.4599 108.4744 110.3986 107.7055 108.9669 105.3172 119.1507 122.6328 118.2159 119.5808 119.3661 121.0527 120.5823 121.5378 117.8351 121.7239 119.2068 119.069 121.1409 119.5833 119.2758 120.395 118.9674 120.6372 120.0414 119.5159 120.4425 120.9411 118.6509 120.4078 120.8666 120.3222 118.8111 121.3488 118.7823 119.8669 120.4565 119.9498 119.5937 119.8794 120.3756 119.7449 120.0731 119.2196 120.7073 120.3582 119.6967 119.945 119.5183 120.0414 120.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 19 12 7 -1 180.1686 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 20 20 21 21 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 22 22 4 4 23 23 5 5 24 24 5 5 26 26 6 6 19 19 6 6 27 27 8 8 28 28 12 12 30 30 13 13 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 20 21 6 20 21 5 8 5 8 10 22 10 22 12 13 12 13 12 13 9 11 9 11 14 23 14 23 10 24 10 24 15 26 15 26 16 19 16 19 17 27 17 27 9 25 9 25 15 28 15 28 7 25 7 25 14 29 14 29 18 30 18 30 18 31 18 31 11 29 11 29 17 32 17 32 16 32 16 -72.2438 166.8118 51.8894 108.141 -12.8034 -127.7258 -179.7827 -0.0877 -0.1651 179.5298 179.8192 0.0336 0.1962 -179.5894 156.3793 -26.1103 -82.2607 95.2496 31.5011 -150.9885 -0.0096 179.7533 -179.718 0.0448 -179.6442 0.4321 0.0535 -179.8703 0.1607 179.9325 -179.5981 0.1737 -0.0498 -179.9077 179.7095 -0.1484 177.657 -2.3342 0.0565 -179.9347 -177.616 2.9078 -0.0398 -179.516 -0.0462 -179.904 179.7396 -0.1182 -0.1477 179.7987 179.7763 -0.2773 -0.1352 179.7212 -179.9032 -0.0468 -0.0426 -179.9259 179.8129 -0.0705 -0.0564 179.8788 179.935 -0.1298 0.0227 -179.859 179.4933 -0.3883 0.1421 -179.9738 -179.8045 0.0796 0.0376 179.8952 -179.8967 -0.039 -0.0209 -179.8779 179.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440633 0.000000 3.671183 1.508712 0.000000 5.865889 1.438886 2.561983 0.000000 6.788915 2.460952 3.851334 1.420369 0.000000 3.534141 2.480247 1.504948 3.473235 4.665509 0.000000 4.146411 1.377839 2.491432 2.439840 2.812825 3.157963 0.000000 6.620647 2.519636 2.984938 1.431957 2.451159 3.827986 3.764620 0.000000 6.565477 2.822664 4.330980 2.465609 1.430695 5.052069 2.425263 3.763803 0.000000 5.384948 2.435043 3.811741 2.826223 2.430102 4.444710 1.422672 4.257427 1.371658 0.000000 8.176186 3.772243 5.025345 2.463458 1.432595 5.812940 4.245393 2.807058 2.490392 3.740374 0.000000 2.588505 3.489199 2.547411 4.695684 5.772069 1.410031 3.714357 5.204224 5.891190 5.017323 7.019752 0.000000 4.861608 3.149534 2.514034 3.653730 4.778709 1.405205 3.984629 3.698935 5.370691 5.043453 5.690631 2.422330 0.000000 7.985427 3.768256 4.356602 2.440482 2.817040 5.125781 4.880197 1.371741 4.247712 5.075974 2.424360 6.516606 4.791091 0.000000 8.687378 4.267398 5.223823 2.828981 2.435935 5.999418 5.077672 2.426437 3.742706 4.865860 1.371507 7.330623 5.696084 1.425412 0.000000 3.482470 4.682088 3.836834 5.764794 6.771530 2.445962 4.850787 6.196888 6.868705 6.023650 7.951719 1.408310 2.798786 7.426691 8.231598 0.000000 5.381909 4.422076 3.802468 4.941401 5.936321 2.432513 5.048272 4.989693 6.416427 6.033566 6.797041 2.794293 1.394371 5.961371 6.807588 2.417894 0.000000 4.820540 5.060157 4.323598 5.866331 6.842340 2.818886 5.419321 6.107659 7.100365 6.472987 7.854787 2.426050 2.425294 7.189648 8.004173 1.393052 1.401223 0.000000 1.156922 3.829798 2.945084 5.214958 6.220377 2.475617 3.742293 5.886221 6.137923 5.061590 7.569622 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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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.16034 0.82966 0.94398 0.74863 0.83460 1.05919 0.85301 0.20351 0.15873 0.20984 1.17435 0.81383 0.75633 0.36110 0.88383 0.87309 0.84334 -0.17855 -0.00522 0.03709 1.17415 0.81410 0.71136 0.78260 0.88874 0.93058 0.89804 0.12741 0.28848 0.16276 1.17431 0.81372 0.75146 0.47674 0.90567 0.86881 0.85188 -0.06484 0.05280 0.02955 1.17432 0.81378 0.75621 0.42932 0.90637 0.86961 0.84610 -0.18481 0.00431 -0.02129 1.17440 0.81381 0.76052 0.38473 0.88284 0.90134 0.79995 -0.12818 -0.08785 0.08275 1.17434 0.81399 0.75076 0.56059 0.92066 0.87303 0.84204 0.20692 0.13636 0.13555 1.17433 0.81395 0.75224 0.52654 0.92627 0.86170 0.84814 0.12554 0.13846 0.19767 1.17434 0.81397 0.75220 0.55673 0.92629 0.86091 0.84521 0.19315 0.15326 0.19391 1.17437 0.81409 0.75422 0.51775 0.90699 0.87742 0.84144 -0.00506 0.18336 0.17675 1.17436 0.81396 0.75367 0.54349 0.90547 0.86940 0.85297 0.13606 0.17206 0.21673 1.17426 0.81389 0.75239 0.42280 0.92696 0.86297 0.86178 -0.14428 -0.00496 0.12945 1.17434 0.81397 0.75289 0.54493 0.92644 0.90025 0.80873 0.18848 0.08529 0.18218 1.17437 0.81407 0.75269 0.53305 0.90494 0.87567 0.84494 0.01722 0.20300 0.17448 1.17437 0.81412 0.75408 0.52357 0.91499 0.87100 0.83903 0.14299 0.10584 0.10076 1.17438 0.81397 0.75574 0.54844 0.91730 0.90794 0.79434 0.17485 0.10103 0.18378 1.17440 0.81408 0.75833 0.51953 0.90001 0.92259 0.79326 0.00232 0.16485 0.18453 1.17437 0.81414 0.75488 0.52716 0.91132 0.90386 0.81179 0.08160 0.04464 0.21069 1.17454 0.81348 0.78319 0.32838 0.80573 0.94769 0.81497 0.25134 0.16778 0.21728 0.50721 0.22692 0.51070 0.25838 0.51798 0.22814 0.52060 0.25626 0.51925 0.23730 0.51872 0.24944 0.51907 0.23786 0.51738 0.22119 0.51945 0.24745 0.51914 0.24770 0.51558 0.22476 0.51752 0.24548 0.51750 0.24080 -1.5287 -3.8708 1.3023 4.3607 -104.2195 -111.1151 -108.3277 -10.4009 4.4754 6.5130 3.6679 -3.2276 -0.4403 -10.4009 4.4754 6.5130 -31.4884 -44.8533 -18.6253 -32.7907 -61.3187 46.4347 -3.9615 -1.2878 18.6920 -12.9311 -4634.5083 -1607.5224 -636.6402 -131.8693 67.4302 -153.5583 -7.7527 -17.0137 -33.6361 -1177.5427 -930.4050 -340.1357 37.6555 75.5675 -36.6642 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 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089745 0.000000 3.672782 1.522958 0.000000 5.662676 1.446933 2.587052 0.000000 7.097548 2.499298 3.906931 1.451489 0.000000 3.581592 2.583048 1.531942 3.314622 4.639393 0.000000 6.139695 1.400891 2.529552 2.455237 2.835772 3.565720 0.000000 5.188859 2.529076 3.010535 1.435910 2.477794 3.382280 3.787637 0.000000 7.874764 2.864466 4.386993 2.494021 1.434457 5.240673 2.446245 3.790921 0.000000 7.469413 2.472536 3.860325 2.857009 2.454614 4.811720 1.429836 4.291949 1.394180 0.000000 7.918230 3.807443 5.078213 2.491216 1.434363 5.657950 4.270058 2.833816 2.497544 3.768869 0.000000 2.638086 3.874054 2.573996 4.474677 5.871781 1.431037 4.916664 4.176051 6.596742 6.202487 6.758353 0.000000 4.916776 2.988561 2.571881 3.557308 4.612430 1.414509 3.699888 3.789457 5.093567 4.715676 5.584166 2.437012 0.000000 6.265303 3.803262 4.407639 2.467537 2.845901 4.671537 4.922310 1.397127 4.280333 5.125071 2.446063 5.348006 4.913612 0.000000 7.572254 4.311227 5.282266 2.864663 2.462684 5.677489 5.121703 2.454228 3.774889 4.917226 1.395891 6.548023 5.714791 1.430228 0.000000 3.549029 5.041678 3.885756 5.524877 6.846232 2.482638 6.027661 5.122864 7.592692 7.245110 7.627578 1.423281 2.821864 6.128976 7.328144 0.000000 5.455684 4.387076 3.874379 4.802117 5.792622 2.464398 5.073106 4.804671 6.320342 6.010765 6.601052 2.817979 1.412120 5.746855 6.586828 2.438279 0.000000 4.900170 5.249404 4.394225 5.662441 6.813994 2.862948 6.093637 5.393244 7.475607 7.165210 7.559895 2.452727 2.452354 6.308646 7.347090 1.407828 1.414527 0.000000 1.196888 4.384392 2.939474 4.986419 6.435930 2.491464 5.460550 4.570348 7.202412 6.796067 7.296208 1.441200 3.764558 5.717409 7.002971 2.465738 4.258941 3.758582 0.000000 3.816944 2.148635 1.108043 3.471282 4.640448 2.146411 2.586656 4.075557 4.835048 4.011797 5.923339 3.004354 3.099407 5.468757 6.266820 4.283899 4.341362 4.824755 3.212101 0.000000 3.000356 2.172782 1.107270 2.843557 4.223008 2.162301 3.298710 2.883293 4.893831 4.532606 5.230335 2.697832 3.418165 4.211875 5.232930 4.100836 4.597747 4.874734 2.546823 1.761252 0.000000 6.109081 2.159868 2.716226 3.450318 3.932461 3.709345 1.096816 4.682490 3.430582 2.184344 5.366778 4.969246 3.898356 5.905256 6.195915 6.066534 5.214869 6.170145 5.463316 2.312268 3.551974 0.000000 4.179880 2.769417 2.647390 2.193558 3.473594 2.806565 4.158700 1.094545 4.681064 4.949600 3.928224 3.301206 3.499180 2.155368 3.441962 4.272502 4.419784 4.753139 3.571984 3.731292 2.311339 4.874305 0.000000 8.953335 3.961008 5.483532 3.482708 2.187167 6.306091 3.446780 4.662539 1.096553 2.168942 2.718799 7.666003 6.066650 4.909133 4.109963 8.621112 7.226161 8.430314 8.288944 5.908836 5.970376 4.342299 5.628461 0.000000 8.305170 3.452933 4.717368 3.952117 3.451742 5.657858 2.187975 5.387217 2.165834 1.095298 4.660118 7.049384 5.489840 6.195934 5.894840 8.065534 6.734655 7.931127 7.647030 4.670131 5.433040 2.502360 6.027538 2.507941 0.000000 8.990413 4.680028 6.044089 3.478644 2.183736 6.652474 4.897998 3.930515 2.713258 4.101873 1.096720 7.803295 6.479003 3.445683 2.168189 8.650881 7.469729 8.503769 8.368944 6.818300 6.245229 5.975045 5.024942 2.472112 4.809096 0.000000 5.744811 2.617054 2.765298 3.163795 3.952631 2.165857 3.038764 3.744341 4.235621 3.849842 4.996275 3.429609 1.094873 4.814837 5.360246 3.916698 2.175476 3.442369 4.651150 3.249600 3.744097 3.341321 3.766868 5.151464 4.574604 5.785867 0.000000 6.276926 4.689600 5.041704 3.458702 3.941392 5.132471 5.901136 2.163422 5.375829 6.196616 3.433565 5.546187 5.445148 1.095523 2.189358 6.198198 6.102389 6.455968 5.809605 6.126394 4.699861 6.835440 2.479314 5.986241 7.274681 4.345661 5.520946 0.000000 8.437814 5.406692 6.349231 3.960064 3.457433 6.681105 6.191429 3.440754 4.661900 5.892124 2.166813 7.473414 6.678940 2.190959 1.095476 8.171955 7.445735 8.160803 7.905673 7.347810 6.248312 7.272823 4.336967 4.811894 6.819552 2.504944 6.342230 2.514758 0.000000 3.500086 5.999664 4.751097 6.452746 7.809031 3.466177 7.021225 5.919091 8.609756 8.270909 8.534222 2.178305 3.916358 6.852151 8.126827 1.094629 3.437061 2.180383 2.669946 5.090893 4.791429 7.026023 4.976784 9.646630 9.098153 9.579378 5.011202 6.782371 8.919773 0.000000 6.551161 5.011482 4.744918 5.334205 6.114435 3.450209 5.527366 5.431793 6.537340 6.277373 6.851226 3.913438 2.174147 6.242019 6.912249 3.431723 1.095484 2.178988 5.354425 5.187479 5.547199 5.690465 5.208958 7.337071 6.917059 7.614606 2.500073 6.632016 7.711457 4.345678 0.000000 5.713503 6.313871 5.488965 6.666152 7.762706 3.957731 7.126745 6.336523 8.429453 8.150466 8.429848 3.445868 3.445824 7.140116 8.160511 2.173417 2.183716 1.094788 4.637275 5.895479 5.949690 7.189859 5.704651 9.345389 8.889619 9.345226 4.348141 7.200978 8.904456 2.514890 2.516026 0.000000 0.6236887 0.2439163 0.2321050 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 51159 LenC2= 8967 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.11D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.191646077664 -747.263122220249 -0.071476142585 -747.338211282857 -0.075089062608 -747.026740550700 0.311470732156 -747.407541135018 -0.380800584318 -747.432703011514 -0.025161876496 -747.433378119327 -0.000675107813 -747.433422159759 -0.000044040432 -747.433432106824 -0.000009947065 -747.433451293811 -0.000019186987 -747.433451335448 -0.000000041637 -747.433451559936 -0.000000224489 -747.433451683906 -0.000000123970 -747.433451735334 -0.000000051428 -747.433451736379 -0.000000001045 -747.433451736469 -0.000000000090 -747.433451736471 -0.000000000001 -747.433451736459 0.000000000012 -747.433451736 18 7.443248086118e+02 -4.218903525959e+03 1.485212579857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.01420644e-01 -1.52287124e+00 5.12383846e-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 31 32 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019937275 0.082394704 -0.025154918 -0.004845657 -0.008179021 -0.011588776 -0.000008538 0.004129802 -0.020817099 0.010711192 -0.002676474 -0.007410587 -0.013542028 0.005199629 0.011323983 -0.003433193 -0.000394787 -0.007599810 0.000422345 0.011123044 0.010100495 0.015448292 0.006261408 -0.001229180 -0.014046956 -0.008345129 -0.000143808 0.014075051 0.010486052 0.002742385 0.003296303 0.012787204 0.009269296 0.004008565 0.004320152 0.000046976 -0.005985527 -0.001477600 -0.001210139 -0.013538008 -0.009226757 -0.001812677 -0.005763352 -0.013434424 -0.008627737 0.010037875 0.002927295 0.003689139 -0.001764744 -0.010904004 0.004369976 0.007313474 -0.005202242 0.005404017 -0.018854102 -0.074889411 0.021611067 0.001084691 -0.003053179 0.005719987 0.003288636 0.003547323 0.006367090 0.003485429 0.001234838 -0.001549361 -0.001350594 -0.003205379 -0.001977236 -0.003914386 0.001549057 0.003160259 -0.000395578 0.003129112 0.002733151 -0.003644931 0.001537288 0.002990988 -0.002081816 -0.000809653 -0.001044167 0.000145949 -0.003519317 -0.003293499 -0.004374970 -0.001659307 0.000684615 0.001962143 0.001369666 0.000243008 -0.000586915 -0.003226755 0.001022152 0.002914075 -0.001793134 0.001980410 0.082394704 0.013753864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.445276174307 -747.445317319775 -0.000041145467 -747.445317181492 0.000000138283 -747.445317528151 -0.000000346659 -747.445317599957 -0.000000071806 -747.445317608138 -0.000000008180 -747.445317608245 -0.000000000107 -747.445317608285 -0.000000000040 -747.445317608292 -0.000000000006 -747.445317608 9 7.434358052580e+02 -4.195710846972e+03 1.474161040172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019511 -9.955706 -9.952369 -9.944329 -9.933078 -9.927889 -9.925899 -9.924361 -9.922246 -9.921867 -9.921178 -9.918945 -9.912603 -9.911644 -9.911634 -9.911469 -9.911225 -9.910983 -9.909446 -0.842256 -0.807386 -0.798409 -0.754412 -0.733458 -0.713509 -0.699461 -0.676270 -0.666261 -0.630147 -0.591729 -0.570663 -0.560401 -0.556282 -0.525108 -0.502750 -0.467904 -0.462130 -0.448253 -0.444480 -0.435765 -0.412032 -0.403359 -0.396375 -0.391111 -0.381256 -0.372171 -0.370573 -0.357963 -0.351694 -0.343739 -0.336375 -0.333894 -0.324174 -0.313116 -0.303983 -0.300445 -0.298629 -0.293856 -0.292295 -0.258127 -0.243052 -0.236881 -0.227062 -0.199490 -0.085407 -0.076757 -0.056622 -0.047076 -0.019286 -0.012082 0.023355 0.041396 0.078925 0.083859 0.093193 0.102962 0.106405 0.116200 0.117958 0.120996 0.126714 0.128308 0.133465 0.137622 0.143460 0.145780 0.151047 0.158591 0.182310 0.186176 0.195622 0.206282 0.212923 0.218446 0.218469 0.233856 0.239174 0.245901 0.250572 0.260004 0.263632 0.274083 0.275197 0.285487 0.293284 0.303156 0.307763 0.311518 0.317201 0.321070 0.332742 0.338435 0.341350 0.347602 0.353220 0.355575 0.363282 0.366443 0.370451 0.373357 0.378475 0.383144 0.386045 0.387985 0.393678 0.400726 0.405437 0.410730 0.413633 0.417295 0.426813 0.428340 0.431680 0.447979 0.454245 0.462048 0.469131 0.480249 0.495390 0.502408 0.512531 0.520141 0.545978 0.559102 0.568939 0.575402 0.584077 0.592976 0.602642 0.604763 0.623531 0.627104 0.637870 0.652289 0.664245 0.676461 0.690649 0.709822 0.724219 0.726242 0.744712 0.774474 0.795684 0.801096 0.843449 0.857376 0.896249 0.904594 0.920577 0.928905 0.936342 0.951860 0.974642 0.975527 0.997922 1.003233 1.015024 1.030748 1.051808 1.082240 1.115161 1.126484 1.135482 1.162841 1.178234 1.189519 1.205353 1.225501 1.250635 1.267742 1.301120 1.320486 1.371168 1.436093 1.452094 1.475053 1.484708 22.255767 22.354676 22.470281 22.514919 22.561071 22.563769 22.572339 22.610569 22.621366 22.654266 22.664731 22.674569 22.686805 22.706792 22.723875 22.762493 22.768614 22.792516 31.490253 22.047985 15.954372 15.947129 15.955068 15.954675 15.955598 15.955710 15.954592 15.953155 15.953352 15.953948 15.955208 15.955225 15.954274 15.955476 15.954510 15.955174 15.954918 15.953995 2.152578 1.531149 1.511319 1.500273 1.507613 1.637691 1.634640 1.639608 1.620748 1.578726 1.548368 1.508287 1.471903 1.451087 1.357821 1.322037 1.193198 1.389527 1.202298 1.305574 1.306431 1.139732 1.309506 1.249771 1.229882 1.319176 1.234526 1.356364 1.268215 1.033548 1.173084 1.348077 1.408697 1.406493 1.207893 1.906004 1.492944 1.386852 1.194265 1.423335 1.134074 1.222296 1.273571 1.179975 1.224381 1.507740 1.388915 1.409534 1.431236 1.769179 1.555814 1.737305 1.576876 1.404268 1.260585 1.357361 1.475204 1.178595 1.212513 1.151758 1.273025 1.520801 1.285400 1.225150 1.197722 1.139802 1.346178 1.326382 1.339144 1.562925 1.325527 1.307268 1.155184 1.070396 1.101917 0.990761 1.194322 1.322610 1.201454 1.260092 1.470046 1.427501 1.350261 1.548189 1.317231 1.459811 1.630499 1.582330 1.740256 1.454482 1.428976 2.013372 1.747724 1.864012 1.506156 1.801653 1.822180 1.824148 1.754617 1.697111 1.591154 1.510840 1.621169 1.869105 1.470609 1.614056 2.101671 1.731483 1.946427 1.798813 2.071398 2.243484 2.010645 1.748679 1.885864 1.894116 1.885024 1.913304 1.641182 1.978875 1.961726 1.920264 1.896499 1.996574 2.038258 2.103571 2.137012 1.793620 2.341588 2.989450 2.162287 2.396866 2.157509 3.003347 2.460612 2.305690 2.472442 2.468367 2.357094 2.262745 2.539851 2.218135 2.005271 2.140144 2.164722 3.894147 2.747157 2.881900 2.706321 2.905669 2.981632 2.970392 2.917596 3.014290 3.004072 3.052047 2.950160 2.965557 3.009738 2.978559 3.126189 2.654348 2.637997 2.739835 2.575394 2.674646 2.754220 2.904807 3.036813 3.145972 2.730149 2.730197 2.863029 3.723726 2.872888 2.895336 2.940211 2.896826 57.411874 57.407450 57.406690 57.413420 57.403738 57.407299 57.399386 57.407877 57.409342 57.410217 57.396968 57.398480 57.397843 57.393737 57.401484 57.384651 57.387889 57.378095 80.058732 7.434358052580D+02 PT8793S 2018-03-25T19:12:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.001491 0.440811 -0.778232 0.139901 0.406090 0.415700 -0.414246 -0.364843 -0.469970 -0.241330 -0.438172 0.204749 -0.377502 -0.294439 -0.240763 -0.371762 -0.233916 -0.234442 -0.304390 0.265875 0.230920 0.253885 0.223140 0.243452 0.231845 0.243073 0.261430 0.233107 0.233160 0.259668 0.236993 0.241696 0.00000 -9.92789 -9.92590 -9.92436 -9.92225 -9.92187 -9.92118 -9.91895 -9.91260 -9.91164 -9.91163 -9.91147 -9.91122 -9.91098 -9.90945 -0.84226 -0.80739 -0.79841 -0.75441 -0.73346 -0.71351 -0.69946 -0.67627 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0.81408 0.71526 0.75321 0.87245 0.89387 0.93681 0.11043 0.18660 0.25179 1.17434 0.81371 0.74934 0.50640 0.89872 0.85630 0.85128 -0.14586 0.06645 0.05061 1.17436 0.81379 0.75451 0.45448 0.90238 0.85461 0.84855 -0.25421 0.04638 0.01970 1.17444 0.81382 0.75749 0.42740 0.83427 0.84367 0.88182 0.01510 0.00953 -0.08736 1.17439 0.81404 0.75165 0.56119 0.91122 0.85774 0.84479 0.18849 0.19608 0.16323 1.17436 0.81395 0.75185 0.56390 0.93024 0.84344 0.84300 0.16293 0.12746 0.16545 1.17438 0.81399 0.75173 0.57679 0.92511 0.84598 0.84212 0.19677 0.16136 0.17393 1.17440 0.81413 0.75318 0.52758 0.89868 0.85852 0.85236 -0.00104 0.17383 0.19451 1.17438 0.81399 0.75226 0.56120 0.91384 0.84615 0.85184 0.16037 0.16630 0.19622 1.17429 0.81394 0.75034 0.43956 0.89395 0.88039 0.85651 -0.03347 0.01393 -0.00459 1.17437 0.81398 0.75203 0.56866 0.87474 0.85344 0.89090 0.17732 0.10931 0.15593 1.17441 0.81411 0.75425 0.53563 0.89762 0.85525 0.85202 -0.00315 0.18903 0.19368 1.17441 0.81414 0.75414 0.53759 0.90880 0.85401 0.84279 0.08873 0.15947 0.10897 1.17441 0.81399 0.75584 0.55960 0.86022 0.84120 0.90042 0.18824 0.13220 0.13647 1.17443 0.81410 0.75830 0.53165 0.84403 0.85162 0.90198 0.07879 0.12476 0.15091 1.17440 0.81416 0.75477 0.53877 0.86055 0.86894 0.88029 0.13963 0.17981 0.02226 1.17460 0.81354 0.78663 0.35261 0.78847 0.82205 0.91613 0.24794 0.21778 0.15703 0.50885 0.23776 0.50809 0.24187 0.51666 0.24330 0.51731 0.23512 0.51557 0.24412 0.51599 0.25515 0.51582 0.24556 0.51335 0.22642 0.51585 0.25433 0.51590 0.25422 0.51361 0.22792 0.51499 0.25012 0.51466 0.24670 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 31 32 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.027258 0.440468 -0.708699 0.178702 0.385464 0.329811 -0.462830 -0.376587 -0.462159 -0.246152 -0.436546 0.215138 -0.370682 -0.262836 -0.243047 -0.362589 -0.230582 -0.233586 -0.276784 0.253395 0.250040 0.240043 0.247577 0.240307 0.228855 0.238621 0.260231 0.229824 0.229872 0.258467 0.234888 0.238634 0.00000 -4.97184192e-01 -7.37576843e-01 1.52632878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2637 -1.8747 3.8795 4.4903 -103.8314 -103.5396 -117.7207 -6.4885 8.2484 7.9054 4.5325 4.8243 -9.3568 -6.4885 8.2484 7.9054 -37.1568 29.1985 81.9028 18.5823 -40.5183 51.2418 -41.3857 -7.8997 22.4528 -7.1483 -4250.2310 -1290.4999 -1517.1762 189.5438 274.9411 264.4197 -102.1147 428.4158 -65.5597 -879.8244 -1099.3129 -390.6403 51.6223 126.3508 24.3042 0 -747.4453176 7.36E-9 1.107E-5 3.3697889,3.5867435,-6.9565325,-4.8240145,6.1324787,5.877448 C01 [X(C18H13N1)] -0.4971842 -0.7375768 1.5263288 @ 0.000000267 -0.000021321 0.000005985 0.000001181 0.000008240 0.000002744 0.000004144 0.000002963 -0.000024392 0.000001309 0.000002924 -0.000003756 0.000004415 0.000006729 -0.000000183 -0.000024452 -0.000007033 0.000036674 0.000004511 0.000000956 -0.000002233 -0.000002863 -0.000007574 0.000000828 -0.000002312 0.000007243 -0.000001583 0.000004381 0.000004942 -0.000002838 -0.000003627 -0.000002556 0.000000047 0.000041804 -0.000035999 -0.000015743 -0.000008848 0.000023384 -0.000019052 0.000005277 -0.000000594 0.000000181 -0.000007194 0.000003620 0.000008810 -0.000017646 0.000021719 -0.000013569 0.000019129 -0.000019112 0.000000709 -0.000010032 -0.000007590 0.000027968 -0.000010954 0.000011993 -0.000008166 0.000000920 -0.000002797 -0.000006589 -0.000001687 -0.000004642 -0.000003659 0.000003168 0.000004753 -0.000007900 0.000001979 -0.000000620 0.000004139 0.000002708 0.000009365 -0.000001187 0.000002935 0.000008087 -0.000004714 -0.000000363 0.000007266 0.000002249 0.000004610 -0.000002668 0.000004754 -0.000003333 -0.000003053 0.000005638 -0.000003128 0.000001822 0.000004733 -0.000000344 -0.000013017 0.000004557 -0.000005406 0.000004483 0.000004055 -0.000000552 -0.000001913 0.000001493 230.19929999999988 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278145 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5874.inp" -scrdir="/scratch/" chk=000278145-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 000278145 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000157 0.000044 0.097852 0.030365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.6686883429 216 508 216 64 64 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 32 32 32 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 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089745 0.000000 3.672782 1.522958 0.000000 5.662676 1.446933 2.587052 0.000000 7.097547 2.499298 3.906931 1.451488 0.000000 3.581591 2.583048 1.531942 3.314622 4.639393 0.000000 6.139695 1.400891 2.529551 2.455237 2.835772 3.565720 0.000000 5.188859 2.529076 3.010535 1.435911 2.477794 3.382280 3.787637 0.000000 7.874764 2.864466 4.386993 2.494020 1.434457 5.240673 2.446245 3.790921 0.000000 7.469413 2.472536 3.860325 2.857009 2.454614 4.811720 1.429837 4.291949 1.394179 0.000000 7.918230 3.807443 5.078212 2.491215 1.434363 5.657950 4.270058 2.833816 2.497544 3.768869 0.000000 2.638086 3.874054 2.573996 4.474677 5.871781 1.431037 4.916664 4.176051 6.596742 6.202487 6.758353 0.000000 4.916776 2.988562 2.571881 3.557308 4.612431 1.414510 3.699888 3.789457 5.093567 4.715676 5.584166 2.437012 0.000000 6.265302 3.803261 4.407638 2.467537 2.845900 4.671536 4.922309 1.397126 4.280333 5.125070 2.446063 5.348005 4.913612 0.000000 7.572254 4.311228 5.282266 2.864664 2.462684 5.677489 5.121704 2.454228 3.774890 4.917226 1.395892 6.548023 5.714792 1.430228 0.000000 3.549029 5.041679 3.885757 5.524878 6.846233 2.482638 6.027662 5.122864 7.592692 7.245110 7.627579 1.423281 2.821865 6.128976 7.328145 0.000000 5.455684 4.387076 3.874379 4.802117 5.792623 2.464398 5.073106 4.804671 6.320342 6.010765 6.601052 2.817978 1.412119 5.746855 6.586828 2.438280 0.000000 4.900169 5.249404 4.394225 5.662442 6.813994 2.862948 6.093636 5.393244 7.475607 7.165210 7.559895 2.452726 2.452354 6.308646 7.347090 1.407828 1.414527 0.000000 1.196888 4.384392 2.939475 4.986420 6.435930 2.491463 5.460550 4.570348 7.202412 6.796067 7.296208 1.441200 3.764557 5.717408 7.002972 2.465738 4.258941 3.758582 0.000000 3.816944 2.148636 1.108043 3.471282 4.640449 2.146412 2.586656 4.075557 4.835048 4.011797 5.923339 3.004354 3.099407 5.468757 6.266820 4.283899 4.341363 4.824756 3.212101 0.000000 3.000356 2.172782 1.107270 2.843557 4.223008 2.162301 3.298710 2.883293 4.893831 4.532606 5.230334 2.697832 3.418165 4.211874 5.232929 4.100836 4.597747 4.874734 2.546823 1.761252 0.000000 6.109081 2.159867 2.716226 3.450318 3.932462 3.709346 1.096816 4.682489 3.430582 2.184344 5.366778 4.969246 3.898357 5.905255 6.195915 6.066535 5.214870 6.170146 5.463316 2.312269 3.551973 0.000000 4.179880 2.769417 2.647390 2.193559 3.473594 2.806565 4.158701 1.094546 4.681064 4.949600 3.928224 3.301206 3.499179 2.155368 3.441962 4.272502 4.419783 4.753139 3.571984 3.731292 2.311338 4.874305 0.000000 8.953335 3.961008 5.483532 3.482707 2.187166 6.306091 3.446780 4.662539 1.096553 2.168942 2.718799 7.666003 6.066650 4.909132 4.109963 8.621112 7.226161 8.430314 8.288944 5.908836 5.970376 4.342300 5.628461 0.000000 8.305170 3.452933 4.717368 3.952116 3.451742 5.657858 2.187975 5.387217 2.165834 1.095299 4.660117 7.049384 5.489840 6.195933 5.894841 8.065535 6.734655 7.931128 7.647030 4.670131 5.433040 2.502360 6.027538 2.507941 0.000000 8.990412 4.680028 6.044089 3.478644 2.183736 6.652475 4.897998 3.930515 2.713258 4.101873 1.096720 7.803296 6.479003 3.445683 2.168189 8.650882 7.469729 8.503769 8.368944 6.818300 6.245229 5.975046 5.024943 2.472112 4.809097 0.000000 5.744810 2.617054 2.765297 3.163795 3.952632 2.165857 3.038764 3.744341 4.235621 3.849841 4.996274 3.429609 1.094873 4.814836 5.360246 3.916698 2.175476 3.442369 4.651150 3.249600 3.744097 3.341321 3.766867 5.151463 4.574604 5.785867 0.000000 6.276926 4.689601 5.041704 3.458702 3.941393 5.132471 5.901136 2.163422 5.375829 6.196616 3.433565 5.546188 5.445148 1.095523 2.189358 6.198199 6.102389 6.455968 5.809605 6.126394 4.699861 6.835440 2.479315 5.986240 7.274681 4.345661 5.520946 0.000000 8.437813 5.406692 6.349231 3.960064 3.457433 6.681105 6.191429 3.440753 4.661900 5.892124 2.166813 7.473414 6.678939 2.190959 1.095475 8.171955 7.445735 8.160802 7.905672 7.347810 6.248312 7.272822 4.336966 4.811893 6.819552 2.504944 6.342229 2.514757 0.000000 3.500085 5.999664 4.751097 6.452746 7.809031 3.466176 7.021224 5.919091 8.609756 8.270909 8.534222 2.178304 3.916358 6.852151 8.126827 1.094628 3.437062 2.180383 2.669945 5.090893 4.791428 7.026023 4.976783 9.646630 9.098153 9.579378 5.011202 6.782371 8.919773 0.000000 6.551161 5.011482 4.744917 5.334205 6.114435 3.450209 5.527365 5.431793 6.537340 6.277373 6.851226 3.913437 2.174147 6.242019 6.912250 3.431723 1.095484 2.178988 5.354424 5.187479 5.547199 5.690466 5.208957 7.337071 6.917060 7.614606 2.500073 6.632017 7.711457 4.345678 0.000000 5.713502 6.313870 5.488965 6.666153 7.762706 3.957731 7.126745 6.336523 8.429453 8.150466 8.429848 3.445867 3.445824 7.140115 8.160511 2.173416 2.183716 1.094788 4.637275 5.895479 5.949689 7.189859 5.704650 9.345388 8.889619 9.345226 4.348141 7.200978 8.904455 2.514890 2.516026 0.000000 C18H13N 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 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,15,14,10,11,13,16,9,7,8,3,19,5,6,2,12,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.1/rA:32N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s1s12;s3;s3;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236888 0.2439163 0.2321050 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= 51159 LenC2= 8967 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.11D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.222189225008 -747.276078188388 -0.053888963380 -747.323174180631 -0.047095992242 -747.145631850688 0.177542329943 -747.434730060353 -0.289098209665 -747.444172155041 -0.009442094688 -747.445136868976 -0.000964713935 -747.445215716403 -0.000078847427 -747.445223020928 -0.000007304525 -747.445225079273 -0.000002058345 -747.445329592493 -0.000104513220 -747.445329839876 -0.000000247383 -747.445329694697 0.000000145179 -747.445329964105 -0.000000269409 -747.445329991469 -0.000000027364 -747.445329991723 -0.000000000254 -747.445329991788 -0.000000000065 -747.445329991794 -0.000000000005 -747.445329991798 -0.000000000004 -747.445329992 19 7.434357712367e+02 -4.195710685577e+03 1.474160896005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753336. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.83D-15 1.01D-09 XBig12= 5.14D+02 1.40D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.83D-15 1.01D-09 XBig12= 1.50D+02 2.88D+00. 96 vectors produced by pass 2 Test12= 9.83D-15 1.01D-09 XBig12= 1.22D+00 1.20D-01. 96 vectors produced by pass 3 Test12= 9.83D-15 1.01D-09 XBig12= 6.77D-04 3.22D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.01D-09 XBig12= 2.02D-07 3.95D-05. 13 vectors produced by pass 5 Test12= 9.83D-15 1.01D-09 XBig12= 1.48D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 1.01D-09 XBig12= 3.17D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.135 -15.716 196.402 17.103 0.537 163.789 410.275 -50.491 431.422 61.955 -4.448 348.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.700S 2018-03-25T19:22:39.000+02:00 -14.01951 -9.95570 -9.95237 -9.94433 -9.93307 -9.92788 -9.92589 -9.92437 -9.92225 -9.92187 -9.92117 -9.91895 -9.91261 -9.91165 -9.91164 -9.91147 -9.91123 -9.91099 -9.90945 -0.84226 -0.80738 -0.79841 -0.75442 -0.73346 -0.71351 -0.69946 -0.67627 -0.66626 -0.63015 -0.59173 -0.57066 -0.56040 -0.55628 -0.52511 -0.50274 -0.46791 -0.46213 -0.44826 -0.44448 -0.43576 -0.41204 -0.40336 -0.39638 -0.39111 -0.38126 -0.37217 -0.37057 -0.35797 -0.35170 -0.34374 -0.33637 -0.33390 -0.32417 -0.31311 -0.30398 -0.30045 -0.29863 -0.29386 -0.29230 -0.25813 -0.24305 -0.23688 -0.22706 -0.19949 -0.08541 -0.07676 -0.05662 -0.04709 -0.01929 -0.01208 0.02335 0.04139 0.07894 0.08385 0.09320 0.10295 0.10639 0.11620 0.11795 0.12099 0.12670 0.12829 0.13347 0.13761 0.14345 0.14578 0.15105 0.15858 0.18232 0.18616 0.19561 0.20628 0.21289 0.21843 0.21846 0.23385 0.23917 0.24589 0.25057 0.26000 0.26364 0.27409 0.27517 0.28547 0.29329 0.30312 0.30776 0.31152 0.31720 0.32107 0.33272 0.33841 0.34134 0.34760 0.35324 0.35557 0.36328 0.36646 0.37044 0.37336 0.37847 0.38311 0.38609 0.38802 0.39368 0.40069 0.40542 0.41072 0.41365 0.41728 0.42684 0.42833 0.43169 0.44799 0.45425 0.46205 0.46914 0.48027 0.49538 0.50243 0.51255 0.52015 0.54598 0.55911 0.56894 0.57545 0.58404 0.59297 0.60264 0.60477 0.62353 0.62711 0.63788 0.65231 0.66425 0.67647 0.69066 0.70982 0.72418 0.72627 0.74470 0.77453 0.79570 0.80116 0.84345 0.85737 0.89623 0.90459 0.92057 0.92889 0.93635 0.95184 0.97463 0.97551 0.99792 1.00323 1.01503 1.03073 1.05188 1.08228 1.11515 1.12647 1.13547 1.16282 1.17821 1.18944 1.20533 1.22548 1.25065 1.26775 1.30113 1.32047 1.37117 1.43607 1.45212 1.47505 1.48472 22.25577 22.35468 22.47027 22.51492 22.56108 22.56377 22.57233 22.61056 22.62137 22.65426 22.66474 22.67457 22.68681 22.70679 22.72387 22.76249 22.76861 22.79251 31.49025 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 31 32 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.027260 0.440286 -0.708821 0.178657 0.385411 0.329850 -0.462696 -0.376621 -0.462095 -0.246176 -0.436543 0.215133 -0.370527 -0.262807 -0.243094 -0.362624 -0.230614 -0.233578 -0.276770 0.253399 0.250074 0.240033 0.247666 0.240298 0.228875 0.238609 0.260195 0.229846 0.229900 0.258465 0.234903 0.238624 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 N C C C C C C C C C C C C C C C C C C -0.027260 0.440286 -0.205347 0.178657 0.385411 0.329850 -0.222663 -0.128955 -0.221797 -0.017301 -0.197934 0.215133 -0.110332 -0.032961 -0.013194 -0.104158 0.004289 0.005045 -0.276770 0.00000 6.00289660e-01 -5.13188650e-01 1.58011873e+00 2.25134647e+02 -1.57155441e+01 1.96401969e+02 1.71033437e+01 5.37254721e-01 1.63789133e+02 -5.8311 -3.4691 -0.0007 -0.0003 0.0005 5.5662 12.5292 32.9314 54.4318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4925 32.9065 54.4035 113.2707 119.0911 139.8547 177.6650 189.8806 248.0982 278.0024 286.2448 382.7157 405.1430 421.0743 447.6632 463.2769 473.8494 496.3833 508.4400 533.7929 561.0550 571.7006 592.2806 612.9401 653.0993 699.3016 723.2157 740.2853 755.0501 777.9583 784.0404 793.7881 806.1922 820.9824 866.3288 881.3176 886.4564 918.7209 934.9427 963.3233 971.4749 986.0409 995.3736 1002.2615 1023.1147 1040.5306 1047.7699 1074.4878 1090.1591 1150.6142 1172.7485 1176.8769 1181.5818 1183.3173 1196.5127 1212.0905 1238.4713 1251.8157 1271.0902 1280.3066 1316.7226 1374.9160 1380.4392 1407.2170 1419.1592 1432.6935 1441.3554 1456.3787 1463.4493 1476.1948 1518.3558 1573.5867 1590.6764 1599.9457 1607.9579 1633.6940 2169.5674 2978.7028 3024.7534 3119.3138 3121.4444 3128.0904 3133.6836 3134.4228 3146.6933 3149.7941 3156.3177 3156.8431 3164.9997 3172.1497 6.1794 4.9732 4.8473 5.8030 6.2945 4.2692 4.1125 5.6118 4.2618 5.9783 2.4564 4.3414 3.8296 2.9141 4.4131 3.7063 3.3388 6.1411 6.1938 3.9873 6.6481 4.5156 6.3394 4.0004 4.1241 3.4979 3.9439 1.4962 2.7757 1.4430 4.2262 2.3334 2.4142 1.9943 2.9299 1.5878 1.7922 1.5608 1.8241 1.3774 1.4304 1.3654 1.3500 1.3506 3.0919 2.3878 2.6892 2.4536 2.3837 1.4263 1.2045 1.1435 1.2107 1.5449 1.2154 2.7785 1.8391 1.6524 1.5762 1.7435 1.7279 4.2978 2.2986 3.0018 5.2719 2.1253 2.2690 2.4626 1.3277 2.0639 3.8397 6.4883 7.5229 5.3272 6.0568 6.5594 12.6345 1.0606 1.0987 1.0867 1.0867 1.0910 1.0882 1.0859 1.0895 1.0944 1.0990 1.0953 1.1003 1.1009 0.0005 0.0032 0.0085 0.0439 0.0526 0.0492 0.0765 0.1192 0.1546 0.2722 0.1186 0.3747 0.3704 0.3044 0.5211 0.4687 0.4417 0.8915 0.9434 0.6694 1.2330 0.8696 1.3102 0.8855 1.0364 1.0078 1.2154 0.4831 0.9323 0.5146 1.5307 0.8663 0.9245 0.7920 1.2956 0.7266 0.8298 0.7762 0.9394 0.7531 0.7954 0.7822 0.7881 0.7994 1.9069 1.5232 1.7394 1.6690 1.6691 1.1126 0.9761 0.9331 0.9959 1.2745 1.0252 2.4051 1.6620 1.5256 1.5004 1.6839 1.7650 4.7869 2.5807 3.5023 6.2558 2.5702 2.7773 3.0775 1.6753 2.6499 5.2154 9.4659 11.2149 8.0345 9.2267 10.3147 35.0392 5.5443 5.9227 6.2300 6.2385 6.2899 6.2959 6.2858 6.3562 6.3971 6.4506 6.4311 6.4937 6.5269 1.3955 0.2669 0.7456 2.5830 2.6005 0.2180 2.2762 0.0759 1.7910 1.5471 1.1717 0.2034 1.4771 6.1769 4.5050 3.8210 0.3586 2.5225 0.3400 6.9602 1.3532 3.1914 1.5492 4.8715 2.7483 4.4107 5.5701 5.1121 1.5140 65.6926 7.6024 53.7554 53.2585 21.5352 0.6607 3.3688 3.2980 1.7239 1.1312 1.5664 1.6810 2.6496 0.6428 0.1015 8.3755 7.2508 0.2668 1.4862 11.3745 1.5173 3.3935 0.3620 0.4834 0.9087 1.4723 2.7524 3.7439 2.0932 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