Gaussian 09 GINC-KIMIK2071 CBGUSER 000295903 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24701.inp" -scrdir="/scratch/" chk=000295903.chk nprocshared=4 mem=3GB #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 000295903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 9 4 8 9 9 14 5 15 16 6 7 10 17 11 18 12 19 13 20 13 21 14 22 23 24 1.209 1.4914 1.3803 1.4787 1.4047 1.3256 1.5088 1.1238 1.1116 1.4011 1.403 1.3985 1.0875 1.3965 1.0939 1.3779 1.0976 1.3982 1.0889 1.3994 1.0896 1.4281 1.0847 1.0887 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 9 2 2 2 5 5 15 4 4 6 5 5 10 5 5 11 2 2 12 1 1 2 6 6 13 7 7 13 8 8 14 10 10 11 3 3 12 2 2 2 3 4 4 4 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 8 9 9 14 5 15 16 15 16 16 6 7 7 10 17 17 11 18 18 12 19 19 2 3 3 13 20 20 13 21 21 14 22 22 11 23 23 12 24 24 120.0662 118.7461 121.0662 121.079 110.77 107.8311 109.8385 109.8795 112.1202 106.2149 120.4762 119.4464 120.0768 119.7793 120.5211 119.6984 119.8621 119.7422 120.3957 119.867 118.3424 121.7901 117.2029 126.5647 116.2312 120.1886 119.8423 119.9691 120.1244 119.8356 120.04 118.5841 121.1987 120.2155 119.9685 120.0426 119.9888 123.119 116.8046 120.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 9 9 4 4 8 8 14 14 9 9 2 2 15 15 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 2 2 19 19 6 6 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 5 15 16 5 15 16 12 19 12 19 1 3 1 3 1 2 12 24 6 7 6 7 6 7 10 17 10 17 11 18 11 18 13 20 13 20 13 21 13 21 14 22 14 22 11 23 11 23 10 23 10 23 3 24 3 24 -78.9088 160.8246 45.491 97.1279 -23.1387 -138.4723 178.615 -1.632 2.6719 -177.5752 1.7414 -178.6315 177.7369 -2.636 -179.1061 1.3068 -0.0539 179.7533 108.2873 -71.9876 -132.6749 47.0502 -14.8026 164.9224 179.5865 -0.0252 -0.1369 -179.7485 -179.7365 0.3272 -0.0103 -179.9466 0.1948 -179.7823 179.8097 -0.1674 0.1003 -179.9646 -179.9639 -0.0288 -1.3285 179.1383 178.9273 -0.6059 -0.1054 179.9584 179.8717 -0.0645 -0.0428 179.8934 -179.9778 -0.0416 -0.0048 -179.8059 179.5332 -0.2679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5117 LenP2D= 17788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.44D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00541 0.00966 0.01060 0.01502 0.01894 0.01979 0.02068 0.02084 0.02095 0.02103 0.02107 0.02110 0.02111 0.02119 0.02121 0.02199 0.02243 0.05610 0.06116 0.06268 0.10440 0.13430 0.15829 0.15992 0.15999 0.16000 0.16001 0.16002 0.16034 0.16395 0.21364 0.21988 0.22010 0.22295 0.22489 0.23209 0.23817 0.24167 0.25071 0.25797 0.31344 0.31947 0.32481 0.33506 0.33705 0.34163 0.34269 0.34865 0.34948 0.34988 0.35106 0.35366 0.35832 0.40387 0.40864 0.41711 0.41972 0.45435 0.45784 0.45866 0.46289 0.47595 0.48493 0.59193 0.81364 RFO step: Lambda=-3.16365501D-07. 1 2 3 0.00319233 0.00000427 0.00000000 0.00000267 0.00000012 0.00000012 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 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 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 2.38383 2.83031 2.59459 2.76778 2.65721 2.53406 2.87870 2.08456 2.08720 2.67707 2.68282 2.67253 2.07458 2.66689 2.07136 2.62592 2.06891 2.67041 2.07058 2.67515 2.07035 2.70695 2.06126 2.07057 2.07468 2.10522 2.05253 2.12465 2.09076 1.97087 1.83630 1.87994 1.93203 1.93356 1.90756 2.10381 2.09685 2.08253 2.10300 2.09038 2.08974 2.09704 2.08100 2.10513 2.10462 2.03578 2.14278 2.07748 2.17140 2.03431 2.09356 2.09399 2.09562 2.09967 2.08999 2.09350 2.03594 2.11647 2.13070 2.09054 2.09580 2.09683 2.17301 2.01926 2.09090 -1.37099 2.80313 0.76968 1.72857 -0.38051 -2.41395 -3.13932 0.00534 0.04608 -3.09245 -0.04297 3.09722 3.05608 -0.08691 -3.07261 0.07046 -0.01663 3.13067 1.92269 -1.22104 -2.30683 0.83262 -0.18775 2.95171 -3.13899 0.01555 0.00472 -3.12392 3.13490 -0.01308 -0.00880 3.12640 0.00225 -3.13580 3.13090 -0.00715 0.00595 3.14056 -3.12917 0.00544 0.01075 3.13928 -3.13410 -0.00557 -0.00517 -3.14141 3.13288 -0.00336 0.00108 3.13732 -3.13352 0.00272 -0.02687 3.10880 3.12790 -0.01961 -0.00012 -0.00011 0.00000 0.00004 0.00018 -0.00014 -0.00005 -0.00004 0.00002 0.00003 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00005 0.00002 0.00005 0.00002 0.00015 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00007 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00010 0.00021 -0.00052 0.00035 -0.00006 -0.00005 -0.00009 -0.00005 0.00012 0.00012 0.00014 0.00007 0.00011 0.00003 -0.00004 -0.00008 0.00014 0.00007 0.00016 0.00006 0.00023 0.00011 0.00006 -0.00005 -0.00009 -0.00003 0.00011 0.00000 0.00022 0.00004 0.00003 -0.00008 -0.00001 -0.00020 -0.00008 0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00009 0.00008 -0.00001 0.00008 -0.00008 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00081 0.00076 0.00096 0.00066 0.00061 0.00081 0.00040 0.00013 0.00055 0.00028 -0.00054 -0.00095 -0.00069 -0.00110 0.00051 0.00095 -0.00028 -0.00003 0.00123 0.00123 0.00136 0.00137 0.00105 0.00105 -0.00003 -0.00005 -0.00004 -0.00006 0.00001 -0.00007 0.00002 -0.00006 0.00004 0.00005 0.00006 0.00007 0.00001 -0.00003 0.00009 0.00005 0.00016 0.00006 0.00044 0.00035 -0.00001 0.00008 -0.00002 0.00007 -0.00001 -0.00010 0.00003 -0.00006 -0.00030 -0.00056 -0.00020 -0.00046 -0.00021 -0.00034 0.00003 0.00013 0.00037 -0.00028 -0.00013 -0.00001 0.00010 -0.00006 -0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00011 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00027 -0.00006 0.00001 0.00006 -0.00025 0.00009 0.00016 -0.00012 0.00008 -0.00026 0.00034 -0.00011 0.00000 -0.00005 0.00013 -0.00008 -0.00005 0.00002 -0.00006 0.00004 0.00007 0.00007 -0.00013 -0.00002 -0.00037 0.00039 0.00050 -0.00032 -0.00017 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00015 0.00016 -0.00001 -0.00001 0.00002 -0.00001 0.00026 -0.00002 -0.00024 0.00101 0.00127 0.00130 0.00084 0.00110 0.00113 -0.00009 0.00025 0.00010 0.00043 -0.00001 -0.00025 -0.00019 -0.00044 0.00001 0.00027 0.00023 -0.00036 0.00263 0.00244 0.00228 0.00209 0.00215 0.00196 -0.00039 -0.00022 -0.00020 -0.00003 0.00030 0.00010 0.00011 -0.00009 0.00017 0.00006 0.00000 -0.00011 0.00000 0.00003 0.00021 0.00023 0.00039 0.00035 0.00003 0.00000 -0.00005 -0.00016 0.00006 -0.00005 -0.00003 0.00007 -0.00006 0.00005 -0.00057 0.00004 -0.00054 0.00007 -0.00024 -0.00024 0.00025 -0.00039 0.00072 -0.00034 -0.00019 -0.00010 0.00004 0.00006 0.00006 0.00014 0.00009 0.00007 0.00005 -0.00015 -0.00003 0.00010 0.00007 0.00014 0.00007 0.00050 0.00005 0.00006 0.00001 -0.00034 0.00006 0.00027 -0.00012 0.00029 -0.00022 0.00036 -0.00018 -0.00001 -0.00025 0.00005 -0.00007 0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00009 -0.00012 -0.00001 -0.00046 0.00047 0.00049 -0.00024 -0.00025 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00025 0.00021 0.00004 0.00000 0.00002 -0.00002 0.00025 -0.00003 -0.00022 0.00182 0.00203 0.00226 0.00151 0.00171 0.00194 0.00031 0.00038 0.00065 0.00071 -0.00054 -0.00120 -0.00088 -0.00154 0.00052 0.00121 -0.00006 -0.00040 0.00386 0.00368 0.00364 0.00346 0.00319 0.00301 -0.00042 -0.00027 -0.00024 -0.00009 0.00031 0.00003 0.00013 -0.00015 0.00021 0.00010 0.00006 -0.00005 0.00001 0.00000 0.00029 0.00028 0.00055 0.00042 0.00048 0.00035 -0.00007 -0.00008 0.00004 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00087 -0.00052 -0.00074 -0.00039 2.38359 2.83006 2.59484 2.76739 2.65792 2.53372 2.87852 2.08446 2.08724 2.67713 2.68288 2.67267 2.07467 2.66696 2.07141 2.62577 2.06888 2.67051 2.07065 2.67528 2.07041 2.70745 2.06131 2.07063 2.07469 2.10487 2.05259 2.12492 2.09064 1.97116 1.83607 1.88030 1.93185 1.93356 1.90731 2.10386 2.09678 2.08254 2.10298 2.09035 2.08978 2.09706 2.08110 2.10501 2.10461 2.03532 2.14326 2.07797 2.17116 2.03406 2.09355 2.09398 2.09565 2.09965 2.09000 2.09351 2.03569 2.11668 2.13074 2.09054 2.09582 2.09681 2.17326 2.01923 2.09068 -1.36917 2.80516 0.77194 1.73007 -0.37879 -2.41201 -3.13901 0.00571 0.04673 -3.09174 -0.04352 3.09602 3.05520 -0.08845 -3.07210 0.07167 -0.01669 3.13027 1.92656 -1.21736 -2.30319 0.83608 -0.18455 2.95472 -3.13941 0.01528 0.00449 -3.12401 3.13521 -0.01305 -0.00867 3.12625 0.00246 -3.13570 3.13096 -0.00720 0.00596 3.14056 -3.12888 0.00572 0.01130 3.13969 -3.13362 -0.00522 -0.00524 -3.14149 3.13292 -0.00334 0.00104 3.13729 -3.13354 0.00271 -0.02774 3.10828 3.12716 -0.02000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000037 0.009645 0.003192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.716450e-07 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 9 4 8 9 9 14 5 15 16 6 7 10 17 11 18 12 19 13 20 13 21 14 22 23 24 1.2615 1.4977 1.373 1.4646 1.4061 1.341 1.5233 1.1031 1.1045 1.4166 1.4197 1.4142 1.0978 1.4113 1.0961 1.3896 1.0948 1.4131 1.0957 1.4156 1.0956 1.4325 1.0908 1.0957 1.0979 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 8 9 2 2 2 5 5 15 4 4 6 5 5 10 5 5 11 2 2 12 1 1 2 6 6 13 7 7 13 8 8 14 10 10 11 3 3 12 2 2 2 3 4 4 4 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 8 9 9 14 5 15 16 15 16 16 6 7 7 10 17 17 11 18 18 12 19 19 2 3 3 13 20 20 13 21 21 14 22 22 11 23 23 12 24 24 120.62 117.6012 121.7334 119.7917 112.9226 105.2121 107.7124 110.6972 110.785 109.2954 120.5395 120.1404 119.32 120.4928 119.7698 119.7333 120.1513 119.2326 120.6151 120.5859 116.6413 122.7725 119.0307 124.4121 116.5572 119.9523 119.977 120.0705 120.3023 119.7476 119.9489 116.6507 121.265 122.0799 119.7793 120.0805 120.1395 124.5045 115.6949 119.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 8 9 9 9 4 4 9 9 4 4 8 8 14 14 9 9 2 2 15 15 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 2 2 19 19 6 6 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 5 15 16 5 15 16 12 19 12 19 1 3 1 3 1 2 12 24 6 7 6 7 6 7 10 17 10 17 11 18 11 18 13 20 13 20 13 21 13 21 14 22 14 22 11 23 11 23 10 23 10 23 3 24 3 -78.5518 160.6073 44.0992 99.0395 -21.8014 -138.3094 -179.8696 0.3057 2.6402 -177.1845 -2.4622 177.4575 175.1006 -4.9796 -176.0477 4.0373 -0.9528 179.3741 110.1623 -69.9602 -132.1719 47.7057 -10.7571 169.1205 -179.8509 0.8909 0.2705 -178.9877 179.6167 -0.7493 -0.5043 179.1298 0.129 -179.6681 179.3874 -0.4097 0.3407 179.9407 -179.2883 0.3118 0.6157 179.8672 -179.5707 -0.3191 -0.2961 -179.9896 179.5008 -0.1927 0.062 179.7553 -179.5372 0.1561 -1.5395 178.1211 179.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298416 0.000000 2.336311 2.448592 0.000000 2.758664 1.491426 3.811313 0.000000 3.523561 2.469135 4.583530 1.508759 0.000000 4.891708 3.465863 5.695350 2.526571 1.401065 0.000000 3.367357 3.134012 4.648741 2.515123 1.402957 2.429294 0.000000 3.552796 1.380283 2.813414 2.488422 3.186869 3.738795 4.012137 0.000000 1.209040 1.478656 1.404674 2.555771 3.408675 4.638662 3.528644 2.489578 0.000000 5.857978 4.649844 6.665605 3.808539 2.421759 1.398458 2.798733 4.870416 5.675120 0.000000 4.663597 4.406880 5.797060 3.800159 2.422749 2.800472 1.396539 5.080392 4.811207 2.422424 0.000000 4.036287 2.387090 2.421840 3.754268 4.410795 4.994195 5.003065 1.377941 2.830999 5.998849 6.003495 0.000000 5.766120 5.033296 6.710479 4.306125 2.797421 2.424299 2.422861 5.444148 5.747913 1.398227 1.399390 6.444998 0.000000 3.511179 2.749317 1.325586 4.239980 4.958130 5.825650 5.235361 2.412717 2.377542 6.789165 6.288633 1.428098 6.993293 0.000000 2.318344 2.124585 3.983229 1.123838 2.166221 3.327596 2.740369 3.372225 2.600020 4.497232 4.082783 4.498148 4.799791 4.699632 0.000000 3.680985 2.141337 4.522985 1.111617 2.185204 2.659472 3.439713 2.706232 3.385142 4.048957 4.597091 4.039213 4.840355 4.757895 1.787848 0.000000 5.392542 3.664019 6.025805 2.742780 2.166423 1.087542 3.418085 3.698075 5.019135 2.155325 3.887987 4.994289 3.407066 6.007418 3.629407 2.424226 0.000000 2.567440 3.071383 4.113064 2.711927 2.165122 3.418513 1.093936 4.163515 2.992928 3.892656 2.166328 4.996408 3.416807 4.932157 2.601029 3.776585 4.320241 0.000000 4.427454 2.132713 3.910775 2.668595 3.168467 3.299591 4.243931 1.097628 3.475838 4.437577 5.174428 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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 -18.74151 -14.07237 -14.00245 -10.02632 -9.97933 -9.96230 -9.95521 -9.92371 -9.92330 -9.91443 -9.91270 -9.91111 -9.91004 -9.90694 -0.99274 -0.90546 -0.85249 -0.79436 -0.73602 -0.70784 -0.68799 -0.65078 -0.60971 -0.59007 -0.55826 -0.54200 -0.49762 -0.49008 -0.47425 -0.44705 -0.42914 -0.42140 -0.40966 -0.40355 -0.38640 -0.38340 -0.37795 -0.36659 -0.35263 -0.33473 -0.32772 -0.31729 -0.30758 -0.29334 -0.23885 -0.23671 -0.22811 -0.21224 -0.21038 -0.09677 -0.04917 -0.04429 -0.03558 0.05775 0.07046 0.07873 0.08917 0.08988 0.10320 0.10739 0.12483 0.12703 0.13289 0.14085 0.14734 0.15647 0.17631 0.17823 0.20494 0.20955 0.22040 0.22424 0.22549 0.24576 0.25173 0.26621 0.27394 0.27910 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-78.6637 -11.0852 -0.3078 3.5291 1.1013 -2.8310 1.7297 -11.0852 -0.3078 3.5291 15.5298 28.9693 -5.7759 23.1881 37.2522 -36.7403 -3.1211 -0.7926 -8.1151 10.8303 -2710.3485 -706.5261 -392.0209 -109.1411 -17.7990 -109.1134 24.6857 8.9790 6.8147 -596.1628 -511.5971 -181.4209 -13.8205 9.7565 -33.3184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351533 0.000000 2.360807 2.442120 0.000000 2.780283 1.497733 3.801039 0.000000 3.565953 2.518146 4.661955 1.523344 0.000000 4.955274 3.541354 5.816395 2.553546 1.416645 0.000000 3.425440 3.193649 4.761654 2.551067 1.419689 2.447879 0.000000 3.602907 1.372996 2.818873 2.494618 3.239252 3.839256 4.060055 0.000000 1.261471 1.464646 1.406133 2.533988 3.449122 4.705605 3.603241 2.479052 0.000000 5.946686 4.745940 6.838179 3.855213 2.457685 1.414242 2.829549 4.987697 5.779331 0.000000 4.743356 4.486468 5.961029 3.848622 2.453544 2.822316 1.411259 5.153144 4.917976 2.447040 0.000000 4.109771 2.399506 2.454867 3.775985 4.492725 5.127458 5.086711 1.389579 2.851396 6.160978 6.120503 0.000000 5.860995 5.131254 6.900609 4.361972 2.838635 2.447979 2.451877 5.549020 5.868056 1.413121 1.415628 6.598767 0.000000 3.551300 2.732529 1.340969 4.229593 5.033495 5.952878 5.333015 2.401780 2.376784 6.965025 6.436925 1.432455 7.177139 0.000000 2.279453 2.080157 3.895845 1.103099 2.173755 3.343213 2.786269 3.329338 2.516383 4.541490 4.144841 4.463212 4.863175 4.619522 0.000000 3.702356 2.114164 4.471764 1.104497 2.175919 2.650163 3.459883 2.670971 3.338144 4.059260 4.624364 4.012501 4.866379 4.698278 1.800537 0.000000 5.449147 3.734342 6.129091 2.759310 2.180934 1.097819 3.443597 3.811183 5.070596 2.178378 3.920079 5.134336 3.440987 6.125855 3.625602 2.397877 0.000000 2.618487 3.115927 4.202162 2.743762 2.176442 3.437853 1.096117 4.187449 3.060336 3.925589 2.183736 5.051834 3.448466 4.999861 2.649383 3.802811 4.344693 0.000000 4.453280 2.105186 3.912352 2.645046 3.167974 3.352575 4.234241 1.094819 3.447294 4.498710 5.182960 2.185537 5.296952 3.425316 3.656206 2.474945 3.087962 4.618409 0.000000 6.986413 5.621722 7.772727 4.731428 3.448708 2.179258 3.925233 5.696421 6.754023 1.095706 3.441269 6.853907 2.179253 7.786176 5.466474 4.743860 2.506203 5.021241 5.044992 0.000000 5.097042 5.231320 6.363534 4.723650 3.444589 3.917886 2.174001 5.953751 5.410127 3.439930 1.095580 6.790596 2.180099 6.933525 4.876643 5.589334 5.015631 2.513098 6.102095 4.347005 0.000000 5.200004 3.393484 3.434878 4.659781 5.272515 5.690897 5.930701 2.166566 3.941710 6.648085 6.847841 1.090770 7.172684 2.213906 5.438186 4.746035 5.583861 6.001598 2.548348 7.214053 7.539898 0.000000 6.856284 6.193409 7.869062 5.457666 3.934330 3.441572 3.444194 6.553190 6.887945 2.179352 2.182243 7.541862 1.095696 8.119825 5.938268 5.942015 4.346268 4.354307 6.271614 2.511323 2.512730 8.055950 0.000000 4.423814 3.830038 2.068858 5.326719 6.103145 6.998477 6.329725 3.403277 3.348217 7.960676 7.373329 2.195538 8.127910 1.097875 5.684409 5.773786 7.164624 5.948782 4.353886 8.760807 7.795908 2.557602 9.027919 0.000000 1.4662878 0.4208881 0.3800546 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.824207555409 -608.879816931385 -0.055609375977 -608.944843022325 -0.065026090939 -608.610209085755 0.334633936569 -609.064888420652 -0.454679334897 -609.082008516459 -0.017120095807 -609.085230903122 -0.003222386663 -609.085473461218 -0.000242558096 -609.085506126891 -0.000032665674 -609.085513027174 -0.000006900283 -609.085497739527 0.000015287647 -609.085497145805 0.000000593721 -609.085498166697 -0.000001020891 -609.085498222206 -0.000000055509 -609.085498284472 -0.000000062266 -609.085498286816 -0.000000002345 -609.085498286919 -0.000000000103 -609.085498286960 -0.000000000041 -609.085498286960 0.000000000000 -609.085498287 19 6.065977746126e+02 -3.055448342438e+03 1.021119738002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81329576e-01 2.23712013e+00 8.24688783e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021279341 -0.067400932 0.022212293 -0.005660519 0.012699177 -0.001205383 -0.001714181 -0.015736000 0.001501499 -0.003296093 -0.010616353 0.013692046 -0.005699244 0.001223180 0.009183060 -0.000079815 0.003625612 0.001834529 -0.004880791 -0.009540996 -0.001721965 0.005648446 -0.005668956 0.006821289 -0.016655251 0.061492533 -0.016989402 0.006772273 0.009064343 -0.000690423 0.001438285 -0.008277879 -0.006059043 -0.008930141 0.006930565 -0.008369166 0.008914148 0.000539000 -0.005870175 0.000474579 0.006722061 -0.000745272 -0.003692766 0.009136470 -0.009087601 -0.001638762 0.000056198 -0.006239279 -0.001936761 0.004543652 0.004384940 -0.000645031 -0.000928814 0.000919126 0.000640214 -0.003210391 0.001127323 0.003079222 0.003739728 -0.000168135 0.001074445 -0.003245907 -0.002230301 -0.000217684 0.005032063 -0.001119599 0.004057404 0.000198160 -0.002558787 0.001668681 -0.000376515 0.001378426 0.067400932 0.012869969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.092800082756 -609.092854170972 -0.000054088216 -609.092850270682 0.000003900290 -609.092855216076 -0.000004945394 -609.092855300062 -0.000000083987 -609.092855319798 -0.000000019736 -609.092855320879 -0.000000001081 -609.092855321008 -0.000000000129 -609.092855321010 -0.000000000002 -609.092855321020 -0.000000000010 -609.092855321 10 6.061299488240e+02 -3.038211312020e+03 1.012760449328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.738856 -14.079788 -14.007528 -10.026941 -9.983999 -9.964991 -9.956709 -9.930434 -9.929164 -9.919662 -9.917696 -9.916313 -9.914733 -9.911323 -0.970148 -0.901928 -0.851272 -0.788150 -0.737364 -0.707866 -0.684353 -0.651950 -0.615141 -0.591727 -0.556610 -0.542166 -0.497243 -0.490198 -0.471994 -0.446386 -0.431151 -0.420709 -0.410768 -0.405750 -0.384074 -0.382409 -0.375285 -0.368700 -0.350998 -0.331925 -0.324538 -0.315112 -0.308135 -0.294831 -0.237636 -0.235362 -0.221805 -0.213726 -0.212991 -0.100165 -0.053672 -0.048253 -0.044207 0.050113 0.065482 0.075431 0.088189 0.089732 0.098389 0.107532 0.121727 0.123566 0.128454 0.140203 0.144422 0.153913 0.171562 0.176090 0.199603 0.208345 0.216359 0.221021 0.223840 0.242064 0.250970 0.263297 0.269718 0.275536 0.293131 0.298147 0.307016 0.315075 0.317884 0.326902 0.328880 0.339543 0.343288 0.355575 0.356874 0.366471 0.371848 0.379476 0.387669 0.389531 0.397730 0.403302 0.412678 0.419497 0.450416 0.459229 0.472525 0.477458 0.498044 0.520081 0.532965 0.542598 0.560349 0.571724 0.598582 0.606568 0.616879 0.626292 0.644543 0.665662 0.683828 0.690005 0.699312 0.757552 0.773832 0.787274 0.811444 0.850050 0.851849 0.877620 0.895258 0.917305 0.929283 0.954503 0.959364 0.981973 1.002001 1.021822 1.045255 1.077483 1.100917 1.129747 1.167465 1.187157 1.239998 1.262742 1.312017 1.368425 1.408583 1.458351 1.501968 1.713795 22.280006 22.336509 22.405236 22.503676 22.519333 22.546474 22.598623 22.644221 22.656793 22.666832 22.766357 31.451045 31.506052 41.562242 29.117252 22.045229 22.045564 15.958607 15.955761 15.956002 15.956773 15.954743 15.955650 15.955049 15.955974 15.956222 15.955802 15.954599 2.248052 2.233363 1.976870 1.512038 1.724901 1.659912 1.606368 1.651179 1.640011 1.742221 1.441728 1.501521 1.481931 1.249982 1.040877 1.417405 1.374793 1.305575 1.372274 1.311782 1.281776 1.479037 1.284625 1.380714 2.056816 1.143219 1.371449 1.384843 1.374486 1.506323 1.195926 1.222157 2.242747 1.948670 1.976176 1.710567 1.489345 1.415594 1.814750 1.995454 1.618408 1.533788 1.380583 1.361460 1.704845 1.512721 1.273844 1.146644 1.331949 1.261886 1.255716 1.362531 1.363825 1.364803 1.341072 1.302302 1.339873 1.278834 1.789392 1.396152 1.308151 1.278222 1.545128 1.354717 1.570308 1.490291 1.456866 1.580584 1.480291 2.068064 2.166381 1.758375 1.830243 2.027055 1.526384 1.844757 1.829048 1.814087 2.028385 1.549401 1.901150 1.811709 2.035032 2.090205 1.944493 2.042210 2.047102 1.949542 2.210591 2.783097 2.815955 2.223453 2.487664 1.919451 1.992066 2.429166 3.017766 2.098706 2.076694 2.140710 2.050860 2.548949 2.239133 2.415744 2.517109 2.808169 2.644890 2.711670 2.873211 2.870703 2.856901 2.847258 2.481020 2.753506 2.889863 2.997527 2.875284 2.976286 3.031012 2.692088 2.683384 2.659888 2.631657 2.647719 3.111098 2.728916 2.800207 2.891070 3.741595 3.372379 3.236213 5.135987 57.408060 57.402809 57.399456 57.399770 57.410563 57.406495 57.400424 57.386117 57.390812 57.395940 57.381648 80.074401 80.070631 105.844358 6.061299488240D+02 PT1133S 2018-04-18T02:11:26.000+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 O N N C C C C C C C C C C C H H H H H H H H H H -0.212747 -0.171535 0.002289 -0.603189 0.520797 -0.440052 -0.368197 -0.059048 0.079119 -0.225808 -0.230938 -0.224799 -0.238486 -0.292395 0.271210 0.235167 0.235564 0.281369 0.256549 0.231059 0.235506 0.239436 0.235662 0.243466 0.00000 -9.96499 -9.95671 -9.93043 -9.92916 -9.91966 -9.91770 -9.91631 -9.91473 -9.91132 -0.97015 -0.90193 -0.85127 -0.78815 -0.73736 -0.70787 -0.68435 -0.65195 -0.61514 -0.59173 -0.55661 -0.54217 -0.49724 -0.49020 -0.47199 -0.44639 -0.43115 -0.42071 -0.41077 -0.40575 -0.38407 -0.38241 -0.37529 -0.36870 -0.35100 -0.33192 -0.32454 -0.31511 -0.30813 -0.29483 -0.23764 -0.23536 -0.22181 -0.21373 -0.21299 -0.10016 -0.05367 -0.04825 -0.04421 0.05011 0.06548 0.07543 0.08819 0.08973 0.09839 0.10753 0.12173 0.12357 0.12845 0.14020 0.14442 0.15391 0.17156 0.17609 0.19960 0.20834 0.21636 0.22102 0.22384 0.24206 0.25097 0.26330 0.26972 0.27554 0.29313 0.29815 0.30702 0.31507 0.31788 0.32690 0.32888 0.33954 0.34329 0.35557 0.35687 0.36647 0.37185 0.37948 0.38767 0.38953 0.39773 0.40330 0.41268 0.41950 0.45042 0.45923 0.47253 0.47746 0.49804 0.52008 0.53297 0.54260 0.56035 0.57172 0.59858 0.60657 0.61688 0.62629 0.64454 0.66566 0.68383 0.69001 0.69931 0.75755 0.77383 0.78727 0.81144 0.85005 0.85185 0.87762 0.89526 0.91731 0.92928 0.95450 0.95936 0.98197 1.00200 1.02182 1.04525 1.07748 1.10092 1.12975 1.16746 1.18716 1.24000 1.26274 1.31202 1.36843 1.40858 1.45835 1.50197 1.71379 22.28001 22.33651 22.40524 22.50368 22.51933 22.54647 22.59862 22.64422 22.65679 22.66683 22.76636 31.45105 31.50605 41.56224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73886 -14.07979 -14.00753 -10.02694 -9.98400 -9.96499 -9.95671 -9.93043 -9.92916 -9.91966 -9.91770 -9.91631 -9.91473 -9.91132 -0.97015 -0.90193 -0.85127 -0.78815 -0.73736 -0.70787 -0.68435 -0.65195 -0.61514 -0.59173 -0.55661 -0.54217 -0.49724 -0.49020 -0.47199 -0.44639 -0.43115 -0.42071 -0.41077 -0.40575 -0.38407 -0.38241 -0.37529 -0.36870 -0.35100 -0.33192 -0.32454 -0.31511 -0.30813 -0.29483 -0.23764 -0.23536 -0.22181 -0.21373 -0.21299 -0.10016 -0.05367 -0.04825 -0.04421 0.05011 0.06548 0.07543 0.08819 0.08973 0.09839 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6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85918 0.97266 0.86324 1.20304 1.09188 1.08437 0.39380 0.27877 0.37773 1.15932 0.83092 0.83805 0.70450 1.00918 0.98837 1.05341 0.22240 0.04126 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0.25573 0.51645 0.25661 0.51084 0.20877 0.51319 0.22773 0.51584 0.25620 0.51536 0.25276 0.51012 0.24820 0.51553 0.25241 0.51447 0.23986 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.257182 -0.158013 0.000630 -0.587859 0.512837 -0.430178 -0.365024 -0.065659 0.088116 -0.222419 -0.224431 -0.219425 -0.235133 -0.289813 0.277133 0.230749 0.226939 0.280396 0.259081 0.227962 0.231885 0.241678 0.232057 0.245671 0.00000 7.89806237e-01 2.38311404e+00 -9.11499713e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0075 6.0573 -0.2317 6.3855 -78.7256 -84.0639 -79.1745 -11.8132 0.0977 4.1437 1.9290 -3.4092 1.4802 -11.8132 0.0977 4.1437 19.4706 31.6546 -7.3121 24.4086 40.9783 -39.2615 -3.0532 -0.6933 -10.0264 10.9091 -2820.6116 -717.9008 -382.2044 -117.9374 -8.7930 -117.4512 26.7325 11.9535 8.8729 -622.4567 -535.4027 -179.0545 -7.6319 16.1937 -34.1537 0 -609.0928553 3.429E-9 7.822E-5 1.4341917,-2.5346672,1.1004755,-8.7827883,0.0726731,3.0807532 C01 [X(C11H10N2O1)] 0.7898062 2.383114 -0.09115 @ -0.000077571 0.000098447 -0.000025960 0.000058367 0.000030139 0.000054390 -0.000242884 0.000130820 -0.000151421 -0.000090888 -0.000003403 -0.000107093 -0.000046001 0.000018283 0.000077354 0.000002133 -0.000015485 -0.000014199 -0.000032775 0.000030756 0.000005030 -0.000070294 0.000019809 -0.000046212 0.000282735 -0.000191210 0.000134631 0.000023431 0.000016595 -0.000000672 -0.000009581 -0.000045636 -0.000012252 0.000045908 0.000175466 -0.000011163 0.000018198 0.000007044 -0.000010005 0.000046710 -0.000281821 0.000121214 0.000010687 0.000035239 -0.000027234 0.000027731 0.000008573 0.000018499 -0.000012108 0.000029149 0.000022582 0.000000617 -0.000025242 -0.000004021 0.000046133 -0.000038372 0.000033701 0.000010728 0.000019640 -0.000004361 0.000002429 -0.000018790 -0.000013067 -0.000007990 -0.000003638 -0.000010981 0.000015805 -0.000002779 -0.000018199 -0.000001517 0.000006417 -0.000010562 176.13049999999993 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295903 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25216.inp" -scrdir="/scratch/" chk=000295903-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 000295903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000086 0.063774 0.026205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.733277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.2281074715 160 376 160 49 49 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 24 24 24 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 0 176.13049999999993 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351533 0.000000 2.360807 2.442121 0.000000 2.780282 1.497733 3.801039 0.000000 3.565953 2.518146 4.661955 1.523344 0.000000 4.955274 3.541354 5.816395 2.553546 1.416645 0.000000 3.425440 3.193649 4.761655 2.551067 1.419688 2.447879 0.000000 3.602907 1.372996 2.818873 2.494619 3.239252 3.839256 4.060055 0.000000 1.261471 1.464646 1.406133 2.533987 3.449122 4.705604 3.603241 2.479052 0.000000 5.946685 4.745939 6.838179 3.855213 2.457684 1.414242 2.829548 4.987697 5.779330 0.000000 4.743356 4.486468 5.961029 3.848622 2.453543 2.822316 1.411259 5.153144 4.917975 2.447039 0.000000 4.109770 2.399505 2.454867 3.775984 4.492725 5.127457 5.086711 1.389579 2.851395 6.160977 6.120503 0.000000 5.860995 5.131253 6.900610 4.361972 2.838635 2.447979 2.451877 5.549020 5.868055 1.413121 1.415627 6.598767 0.000000 3.551300 2.732530 1.340969 4.229593 5.033496 5.952878 5.333015 2.401780 2.376784 6.965025 6.436926 1.432455 7.177140 0.000000 2.279453 2.080157 3.895845 1.103098 2.173754 3.343212 2.786269 3.329338 2.516383 4.541489 4.144841 4.463212 4.863175 4.619522 0.000000 3.702355 2.114164 4.471765 1.104497 2.175920 2.650162 3.459882 2.670972 3.338144 4.059260 4.624364 4.012502 4.866379 4.698278 1.800536 0.000000 5.449146 3.734341 6.129092 2.759310 2.180934 1.097818 3.443596 3.811183 5.070595 2.178378 3.920079 5.134335 3.440987 6.125855 3.625601 2.397876 0.000000 2.618486 3.115927 4.202163 2.743762 2.176441 3.437854 1.096118 4.187449 3.060335 3.925589 2.183736 5.051834 3.448465 4.999861 2.649384 3.802811 4.344693 0.000000 4.453280 2.105186 3.912352 2.645047 3.167974 3.352574 4.234240 1.094819 3.447293 4.498710 5.182959 2.185537 5.296952 3.425316 3.656206 2.474946 3.087962 4.618409 0.000000 6.986413 5.621721 7.772727 4.731428 3.448708 2.179258 3.925232 5.696420 6.754022 1.095706 3.441268 6.853906 2.179253 7.786176 5.466473 4.743860 2.506203 5.021241 5.044992 0.000000 5.097042 5.231320 6.363534 4.723651 3.444589 3.917886 2.174002 5.953751 5.410127 3.439930 1.095580 6.790596 2.180099 6.933526 4.876644 5.589334 5.015631 2.513099 6.102095 4.347004 0.000000 5.200003 3.393484 3.434878 4.659781 5.272516 5.690897 5.930701 2.166565 3.941710 6.648085 6.847841 1.090770 7.172684 2.213906 5.438185 4.746036 5.583861 6.001598 2.548348 7.214052 7.539898 0.000000 6.856284 6.193408 7.869062 5.457667 3.934330 3.441572 3.444194 6.553190 6.887944 2.179353 2.182243 7.541862 1.095696 8.119825 5.938267 5.942014 4.346268 4.354307 6.271614 2.511322 2.512729 8.055950 0.000000 4.423814 3.830039 2.068857 5.326719 6.103145 6.998477 6.329725 3.403277 3.348217 7.960676 7.373330 2.195538 8.127910 1.097875 5.684409 5.773787 7.164624 5.948783 4.353886 8.760807 7.795909 2.557602 9.027920 0.000000 C11H10N2O 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 0 176.13049999999993 AuxInfo=1/0/N:13,10,11,12,6,7,14,8,4,5,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1/rA:24O1NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s5;s2;s1s2s3;s6;s7;s8;s10s11;s3s12;s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4662882 0.4208881 0.3800546 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= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.834049665760 -608.845659755676 -0.011610089915 -608.857849511486 -0.012189755810 -608.072121291797 0.785728219689 -609.057790042650 -0.985668750852 -609.067452028767 -0.009661986117 -609.090765182491 -0.023313153725 -609.092574544013 -0.001809361521 -609.092845622637 -0.000271078624 -609.092850855120 -0.000005232484 -609.092854725064 -0.000003869944 -609.092849403033 0.000005322031 -609.092849726752 -0.000000323719 -609.092849701784 0.000000024968 -609.092849892505 -0.000000190720 -609.092849907436 -0.000000014932 -609.092849907868 -0.000000000431 -609.092849907933 -0.000000000065 -609.092849907943 -0.000000000010 -609.092849907945 -0.000000000002 -609.092849908 20 6.061299113765e+02 -3.038211239215e+03 1.012760370459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 3.36D+02 8.16D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.29D+02 1.62D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 6.18D-01 7.78D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 5.26D-04 2.22D-03. 55 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 7.41D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 5.52D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 1.40D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.384 3.915 132.410 -3.481 -4.994 90.315 271.764 19.438 316.090 -12.324 -10.962 172.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.800S 2018-04-18T02:15:45.000+02:00 -18.73885 -14.07979 -14.00753 -10.02694 -9.98400 -9.96500 -9.95671 -9.93044 -9.92916 -9.91966 -9.91770 -9.91632 -9.91474 -9.91132 -0.97015 -0.90193 -0.85127 -0.78815 -0.73737 -0.70787 -0.68435 -0.65195 -0.61514 -0.59173 -0.55661 -0.54217 -0.49724 -0.49020 -0.47200 -0.44639 -0.43115 -0.42071 -0.41077 -0.40575 -0.38407 -0.38241 -0.37529 -0.36870 -0.35100 -0.33193 -0.32454 -0.31511 -0.30814 -0.29483 -0.23764 -0.23536 -0.22181 -0.21373 -0.21299 -0.10017 -0.05367 -0.04825 -0.04421 0.05011 0.06548 0.07543 0.08818 0.08973 0.09839 0.10753 0.12173 0.12356 0.12845 0.14020 0.14442 0.15391 0.17156 0.17608 0.19961 0.20835 0.21635 0.22102 0.22384 0.24205 0.25098 0.26328 0.26971 0.27551 0.29314 0.29813 0.30700 0.31508 0.31787 0.32691 0.32888 0.33954 0.34328 0.35558 0.35688 0.36647 0.37185 0.37948 0.38766 0.38952 0.39774 0.40325 0.41268 0.41948 0.45039 0.45924 0.47251 0.47746 0.49805 0.52009 0.53297 0.54258 0.56038 0.57175 0.59860 0.60657 0.61688 0.62627 0.64460 0.66569 0.68383 0.69001 0.69931 0.75755 0.77384 0.78727 0.81145 0.85005 0.85185 0.87762 0.89526 0.91730 0.92929 0.95451 0.95936 0.98198 1.00201 1.02182 1.04529 1.07748 1.10091 1.12975 1.16746 1.18716 1.23999 1.26274 1.31202 1.36841 1.40859 1.45835 1.50198 1.71380 22.28001 22.33651 22.40524 22.50367 22.51933 22.54648 22.59862 22.64422 22.65679 22.66683 22.76636 31.45105 31.50604 41.56225 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.257214 -0.158025 0.000648 -0.587800 0.512780 -0.430088 -0.364993 -0.065682 0.088161 -0.222438 -0.224459 -0.219414 -0.235102 -0.289841 0.277090 0.230750 0.226917 0.280368 0.259087 0.227974 0.231882 0.241672 0.232035 0.245691 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 O N N C C C C C C C C C C C -0.257214 -0.158025 0.000648 -0.079959 0.512780 -0.203170 -0.084625 0.193405 0.088161 0.005536 0.007423 0.022258 -0.003067 -0.044150 0.00000 -9.26452857e-01 -2.33509506e+00 -8.99721920e-03 1.59383931e+02 3.91533833e+00 1.32409695e+02 -3.48136733e+00 -4.99363009e+00 9.03145434e+01 -11.2150 -3.1827 -0.0009 -0.0001 0.0004 13.0095 25.2180 47.2569 59.4025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6670 47.1463 59.3168 102.1630 197.5386 234.1564 272.0367 386.8815 404.2374 412.2128 452.5535 505.4466 512.0294 545.9706 579.2184 611.1120 617.6797 702.4358 711.8465 760.1958 764.5010 770.9919 820.5778 860.3716 868.9671 926.5223 939.5190 950.3728 954.3189 964.4326 984.1689 989.3500 1004.5441 1026.7803 1053.1484 1076.5701 1095.8888 1152.7326 1174.2329 1189.2372 1211.7700 1216.2507 1316.5522 1337.8077 1351.8775 1380.3300 1387.2992 1426.2173 1444.1458 1460.4532 1484.1413 1501.9426 1586.2102 1594.8958 1614.1528 1630.2123 3021.3741 3087.2940 3111.4704 3116.9454 3128.8757 3138.9643 3149.6277 3150.1805 3165.9047 3200.6844 4.8057 4.8153 5.1305 6.0715 4.8935 5.4232 5.3870 2.0239 2.8366 4.3829 3.7123 3.7634 3.7754 6.0111 7.3648 5.0077 6.2453 4.2200 1.8279 4.2949 1.8327 1.8350 3.4707 1.2655 4.0698 1.5695 1.3769 2.3914 1.4982 3.7217 1.3776 6.1722 1.3259 2.2523 2.6047 2.1700 1.6402 2.0416 1.0553 1.1147 1.8959 1.5460 1.5339 1.3487 1.2573 2.0002 3.6940 2.1084 2.1678 1.1935 2.2397 5.7389 5.9121 6.0833 6.0451 8.3647 1.0599 1.1037 1.0883 1.0915 1.0864 1.0916 1.0923 1.0961 1.1015 1.0986 0.0017 0.0063 0.0106 0.0373 0.1125 0.1752 0.2349 0.1785 0.2731 0.4388 0.4480 0.5665 0.5832 1.0557 1.4558 1.1019 1.4039 1.2268 0.5457 1.4624 0.6311 0.6427 1.3769 0.5519 1.8106 0.7938 0.7161 1.2726 0.8039 2.0396 0.7861 3.5595 0.7883 1.3990 1.7021 1.4818 1.1606 1.5984 0.8573 0.9289 1.6402 1.3474 1.5665 1.4222 1.3539 2.2453 4.1888 2.5268 2.6637 1.4998 2.9066 7.6276 8.7642 9.1170 9.2799 13.0976 5.7004 6.1983 6.2076 6.2476 6.2665 6.3369 6.3841 6.4089 6.5049 6.6311 4.9423 3.3496 2.3639 0.7835 1.8055 2.6503 0.8598 3.4700 0.1300 2.0321 1.7287 8.4728 3.2361 7.0551 2.4094 10.7384 0.3388 1.2253 84.9148 30.5068 42.2542 31.6206 5.6430 0.6832 16.5856 0.3551 0.1528 6.7255 1.3085 6.6494 0.2266 0.1717 0.8361 6.6130 2.7693 30.5282 5.2304 18.5570 0.2049 2.5766 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