Gaussian 09 GINC-KIMIK2072 CBGUSER 000218260 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10802.inp" -scrdir="/scratch/" chk=000218260.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 000218260 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 4 6 14 3 6 4 5 7 8 9 10 15 16 17 11 18 12 19 20 21 22 13 23 13 24 25 1.41 1.4184 1.001 1.4044 1.3502 1.4009 1.4664 1.4734 1.4036 1.4036 1.4764 1.1033 1.097 1.1033 1.3973 1.0884 1.3973 1.0884 1.0995 1.0995 1.1065 1.3988 1.0883 1.3988 1.0883 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 2 2 4 1 1 3 3 3 8 1 1 2 4 4 4 15 15 16 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 14 14 6 4 5 5 3 7 7 8 9 9 2 10 10 15 16 17 16 17 17 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 107.032 125.6965 127.2715 106.5864 110.2199 121.9622 127.8178 105.8722 123.5292 130.5987 119.9603 119.9611 120.0769 110.2895 122.5705 127.1401 110.7779 113.6014 110.7772 107.3918 106.5768 107.3887 119.764 119.7777 120.454 119.7641 119.7776 120.4541 112.1217 112.1156 110.1956 108.4415 106.847 106.8444 120.2094 119.8286 119.9614 120.2095 119.8285 119.9615 119.9739 120.0126 120.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 4 4 14 14 6 6 3 3 2 2 5 5 2 2 4 4 1 1 1 3 3 3 3 3 9 9 3 3 8 8 1 1 1 2 2 2 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 6 6 6 6 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 7 3 7 2 10 2 10 4 5 1 10 1 7 1 7 8 9 8 9 15 16 17 15 16 17 11 18 11 18 12 19 12 19 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -0.0052 179.9876 179.9786 -0.0285 -0.0065 -179.996 -179.99 0.0205 -0.019 179.9869 0.0155 -179.9957 0.0149 -179.9773 -179.9914 0.0164 -90.2341 90.2399 89.7729 -89.753 -120.8802 0.0944 121.0643 59.1108 -179.9147 -58.9447 -179.054 1.6945 0.4714 -178.7801 179.0539 -1.6938 -0.4715 178.7808 -61.068 61.1935 -179.9409 118.9444 -118.7941 0.0715 -0.0935 -179.8227 179.1528 -0.5764 0.0939 179.8228 -179.1533 0.5756 -0.2835 -179.9259 179.4454 -0.197 0.2833 179.9257 -179.4453 0.1971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4923 LenP2D= 17027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01078 0.01118 0.01210 0.01391 0.01469 0.01505 0.01586 0.01785 0.01794 0.01935 0.02057 0.02079 0.02087 0.02103 0.02104 0.02111 0.02115 0.02116 0.07214 0.07298 0.07317 0.07656 0.12809 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16322 0.19647 0.22000 0.22017 0.23545 0.24823 0.25000 0.25002 0.25036 0.29615 0.32956 0.33304 0.33323 0.33740 0.33752 0.34060 0.34998 0.35007 0.35020 0.35025 0.35096 0.35333 0.35657 0.36439 0.38618 0.41481 0.41623 0.41625 0.43706 0.45229 0.45631 0.45877 0.46753 0.48499 0.50109 0.52728 RFO step: Lambda=-1.59454231D-06. 1 2 3 0.00127215 0.00000137 0.00000000 0.00000087 0.00000019 0.00000019 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 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 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 2.65532 2.63904 1.92713 2.67378 2.54856 2.64904 2.81416 2.84229 2.68260 2.68260 2.83320 2.08842 2.08836 2.08839 2.67070 2.07130 2.67070 2.07130 2.09153 2.09154 2.08049 2.67252 2.07142 2.67252 2.07142 2.07144 1.89696 2.18581 2.20042 1.85221 1.92554 2.13709 2.22055 1.82784 2.15228 2.30306 2.10694 2.10697 2.06927 1.92223 2.15729 2.20367 1.94328 1.94879 1.94314 1.87856 1.86776 1.87857 2.10833 2.07814 2.09667 2.10833 2.07815 2.09666 1.95857 1.95861 1.88961 1.88136 1.88663 1.88659 2.09645 2.09184 2.09489 2.09645 2.09184 2.09489 2.08751 2.09783 2.09783 0.00005 3.14142 -3.14149 -0.00012 0.00034 -3.14143 -3.14130 0.00011 0.00062 -3.14127 -0.00058 3.14120 -0.00041 3.14144 3.14150 0.00016 -1.56919 1.57010 1.57205 -1.57185 -2.09806 0.00221 2.10239 1.04324 -3.13968 -1.03950 -3.13986 0.01214 0.00399 -3.12720 3.13987 -0.01213 -0.00398 3.12720 -1.05972 1.06197 -3.14048 2.08167 -2.07983 0.00090 -0.00047 -3.13861 3.13061 -0.00753 0.00045 3.13860 -3.13062 0.00753 -0.00313 -3.14040 3.13501 -0.00227 0.00314 3.14041 -3.13501 0.00227 0.00034 0.00005 -0.00017 0.00003 0.00030 -0.00010 -0.00009 0.00011 0.00003 0.00003 -0.00006 -0.00002 -0.00013 -0.00003 0.00017 -0.00010 0.00017 -0.00010 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 -0.00006 0.00007 -0.00007 0.00016 -0.00009 -0.00007 -0.00006 -0.00015 0.00021 0.00000 -0.00001 0.00000 -0.00002 0.00036 -0.00034 0.00006 0.00009 0.00005 -0.00008 -0.00007 -0.00008 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00006 0.00004 -0.00006 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00046 -0.00011 0.00020 0.00023 -0.00006 -0.00020 0.00012 -0.00011 -0.00011 0.00028 -0.00010 -0.00001 -0.00010 -0.00017 0.00001 -0.00017 0.00001 -0.00005 -0.00005 -0.00005 -0.00010 -0.00005 -0.00010 -0.00005 -0.00004 0.00028 -0.00004 -0.00024 0.00000 -0.00002 0.00012 -0.00011 -0.00015 -0.00023 0.00039 0.00003 0.00003 -0.00005 -0.00012 0.00060 -0.00048 -0.00011 -0.00046 -0.00011 0.00019 0.00035 0.00019 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00014 -0.00014 -0.00028 -0.00004 0.00032 0.00032 0.00001 -0.00007 0.00007 0.00001 -0.00007 0.00007 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00003 -0.00001 0.00010 0.00006 -0.00009 -0.00005 -0.00007 -0.00005 -0.00003 0.00000 0.00010 -0.00004 0.00006 -0.00008 0.00019 0.00004 -0.00011 0.00016 0.00001 -0.00014 -0.00016 -0.00021 -0.00002 -0.00007 0.00016 0.00021 0.00002 0.00007 0.00014 -0.00012 0.00002 0.00010 -0.00016 -0.00003 0.00000 0.00001 0.00005 0.00006 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00006 0.00001 0.00005 -0.00002 -0.00006 -0.00001 -0.00005 0.00069 0.00010 -0.00027 -0.00004 0.00060 -0.00018 -0.00020 0.00034 0.00013 0.00012 -0.00021 -0.00006 -0.00036 -0.00007 0.00042 -0.00027 0.00043 -0.00027 -0.00011 -0.00012 -0.00015 0.00000 -0.00005 0.00000 -0.00005 -0.00012 -0.00019 -0.00036 0.00055 -0.00052 0.00063 -0.00038 -0.00025 -0.00022 -0.00072 0.00094 0.00002 -0.00003 0.00001 0.00030 0.00131 -0.00161 0.00033 0.00062 0.00030 -0.00044 -0.00046 -0.00044 -0.00009 0.00000 0.00008 -0.00009 0.00000 0.00009 0.00044 0.00035 -0.00064 0.00020 -0.00019 -0.00020 0.00015 0.00007 -0.00021 0.00015 0.00006 -0.00022 -0.00014 0.00007 0.00007 -0.00005 0.00030 -0.00038 -0.00003 -0.00112 -0.00041 -0.00079 -0.00007 -0.00184 -0.00116 0.00179 0.00105 0.00115 0.00076 0.00043 0.00004 -0.00045 -0.00003 0.00036 0.00078 -0.00010 0.00000 0.00007 0.00036 0.00045 0.00052 0.00054 0.00066 0.00012 0.00025 -0.00055 -0.00065 -0.00014 -0.00024 -0.00086 -0.00002 -0.00047 -0.00002 0.00082 0.00036 -0.00007 -0.00003 -0.00020 -0.00016 0.00010 0.00004 0.00021 0.00014 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00087 -0.00037 -0.00037 0.00016 0.00083 -0.00024 -0.00040 0.00046 0.00003 0.00002 0.00006 -0.00016 -0.00037 -0.00017 0.00025 -0.00026 0.00025 -0.00025 -0.00016 -0.00017 -0.00020 -0.00010 -0.00010 -0.00010 -0.00010 -0.00015 0.00009 -0.00040 0.00030 -0.00051 0.00061 -0.00026 -0.00035 -0.00037 -0.00095 0.00132 0.00005 -0.00001 -0.00004 0.00018 0.00191 -0.00209 0.00022 0.00016 0.00019 -0.00025 -0.00010 -0.00025 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00004 0.00029 0.00021 -0.00092 0.00017 0.00013 0.00012 0.00015 0.00000 -0.00015 0.00016 -0.00001 -0.00015 -0.00017 0.00008 0.00008 -0.00004 0.00029 -0.00035 -0.00002 -0.00107 -0.00039 -0.00076 -0.00008 -0.00174 -0.00110 0.00169 0.00099 0.00109 0.00072 0.00040 0.00003 -0.00035 -0.00007 0.00041 0.00069 0.00009 0.00003 -0.00005 0.00052 0.00046 0.00038 0.00038 0.00045 0.00010 0.00018 -0.00039 -0.00045 -0.00011 -0.00017 -0.00072 -0.00013 -0.00045 0.00007 0.00065 0.00033 -0.00007 -0.00002 -0.00015 -0.00010 0.00009 0.00003 0.00015 0.00009 0.00005 0.00009 0.00000 0.00004 -0.00006 -0.00010 0.00000 -0.00003 2.65619 2.63867 1.92676 2.67394 2.54939 2.64879 2.81376 2.84275 2.68263 2.68262 2.83326 2.08826 2.08799 2.08822 2.67096 2.07105 2.67096 2.07105 2.09137 2.09137 2.08029 2.67241 2.07131 2.67242 2.07131 2.07129 1.89705 2.18541 2.20072 1.85169 1.92615 2.13683 2.22020 1.82747 2.15133 2.30438 2.10699 2.10696 2.06923 1.92241 2.15920 2.20158 1.94350 1.94895 1.94332 1.87831 1.86765 1.87831 2.10828 2.07816 2.09670 2.10828 2.07817 2.09669 1.95887 1.95882 1.88869 1.88153 1.88676 1.88671 2.09661 2.09183 2.09474 2.09661 2.09183 2.09474 2.08734 2.09792 2.09792 0.00001 -3.14148 3.14135 -0.00014 -0.00072 3.14137 3.14113 0.00003 -0.00112 3.14082 0.00111 -3.14100 0.00068 -3.14103 -3.14128 0.00020 -1.56953 1.57003 1.57247 -1.57115 -2.09797 0.00224 2.10234 1.04376 -3.13922 -1.03912 -3.13949 0.01259 0.00409 -3.12702 3.13948 -0.01258 -0.00409 3.12703 -1.06043 1.06184 -3.14094 2.08174 -2.07917 0.00123 -0.00054 -3.13863 3.13046 -0.00763 0.00054 3.13863 -3.13047 0.00762 -0.00308 -3.14032 3.13501 -0.00223 0.00307 3.14031 -3.13500 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000080 0.005996 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751166e-06 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 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 4 6 14 3 6 4 5 7 8 9 10 15 16 17 11 18 12 19 20 21 22 13 23 13 24 25 1.4051 1.3965 1.0198 1.4149 1.3486 1.4018 1.4892 1.5041 1.4196 1.4196 1.4993 1.1051 1.1051 1.1051 1.4133 1.0961 1.4133 1.0961 1.1068 1.1068 1.1009 1.4142 1.0961 1.4142 1.0961 1.0962 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 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 4 4 6 3 2 2 4 1 1 3 3 3 8 1 1 2 4 4 4 15 15 16 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 14 14 6 4 5 5 3 7 7 8 9 9 2 10 10 15 16 17 16 17 17 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 108.6877 125.2376 126.0747 106.1237 110.3254 122.4465 127.2281 104.7277 123.3168 131.9554 120.7188 120.7205 118.5605 110.1354 123.6036 126.261 111.3417 111.6573 111.3336 107.6333 107.0145 107.6339 120.7986 119.0686 120.1301 120.7986 119.0691 120.1297 112.218 112.2201 108.2669 107.7943 108.096 108.0934 120.118 119.8534 120.0283 120.118 119.8535 120.0282 119.6057 120.197 120.1969 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 14 14 4 4 14 14 6 6 3 3 2 2 5 5 2 2 4 4 1 1 1 3 3 3 3 3 9 9 3 3 8 8 1 1 1 2 2 2 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 6 6 6 6 3 3 6 6 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 7 3 7 2 10 2 10 4 5 1 10 1 7 1 7 8 9 8 9 15 16 17 15 16 17 11 18 11 18 12 19 12 19 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 0.0029 -180.0101 180.006 -0.007 0.0197 180.0094 180.0165 0.0063 0.0357 180.0185 -0.0333 -180.0227 -0.0235 -180.0089 -180.0054 0.0092 -89.9077 89.9601 90.0721 -90.0601 -120.21 0.1266 120.4582 59.7731 -179.8903 -59.5587 -179.9009 0.6953 0.2285 -179.1753 179.9015 -0.6952 -0.228 179.1754 -60.7173 60.8465 -179.9364 119.2708 -119.1655 0.0517 -0.0269 -179.8291 179.3706 -0.4316 0.0258 179.8285 -179.3713 0.4315 -0.1792 -179.9318 179.6227 -0.13 0.1797 179.9324 -179.6227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272200 0.000000 2.242955 1.404383 0.000000 1.409968 2.301015 1.400872 0.000000 3.679109 2.510568 1.466404 2.575250 0.000000 1.418388 1.350160 2.208567 2.274069 3.609219 0.000000 2.540462 3.745853 2.611467 1.473406 3.259071 3.693912 0.000000 4.537976 3.373852 2.485198 3.442570 1.403601 4.463985 3.925943 0.000000 4.538040 3.373902 2.485202 3.442441 1.403593 4.464179 3.925475 2.432043 0.000000 2.538970 2.531773 3.653446 3.690148 4.993232 1.476426 5.037629 5.786531 5.786791 0.000000 5.884040 4.637373 3.764774 4.712165 2.422771 5.802838 4.988163 1.397309 2.800710 7.109108 0.000000 5.884089 4.637410 3.764777 4.712070 2.422766 5.802987 4.987794 2.800708 1.397309 7.109319 2.422449 0.000000 6.453592 5.156234 4.264243 5.233282 2.797928 6.369240 5.441658 2.424039 2.424040 7.687449 1.398785 1.398786 0.000000 1.000998 3.235690 3.212199 2.153382 4.615528 2.175653 2.838441 5.435058 5.435232 2.854717 6.775685 6.775822 7.355716 0.000000 3.267820 4.187665 2.962659 2.131074 3.290558 4.302006 1.103275 4.114942 3.552771 5.668951 4.971245 4.518815 5.143492 3.604891 0.000000 2.696795 4.431878 3.500953 2.160691 4.322954 4.058098 1.096998 4.972561 4.972918 5.218805 6.056000 6.056290 6.530432 2.584956 1.773173 0.000000 3.268834 4.187523 2.961728 2.131065 3.288421 4.302626 1.103277 3.551416 4.111694 5.669959 4.516844 4.967735 5.140532 3.606352 1.768892 1.773139 0.000000 4.397718 3.406590 2.696408 3.472408 2.161508 4.328816 4.001773 1.088401 3.416378 5.564831 2.163041 3.889009 3.412747 5.233053 4.457185 4.936825 3.496290 0.000000 4.397836 3.406684 2.696417 3.472179 2.161500 4.329174 4.000953 3.416378 1.088401 5.565314 3.889011 2.163042 3.412748 5.233371 3.496254 4.937456 4.453798 4.312022 0.000000 2.886540 3.252289 4.256502 4.123130 5.616516 2.147381 5.360194 6.229626 6.568661 1.099469 7.590942 7.870475 8.319543 2.970348 6.143533 5.411526 5.882545 5.825258 6.451889 0.000000 2.887262 3.251455 4.256143 4.123384 5.615955 2.147317 5.360616 6.568036 6.229033 1.099483 7.869762 7.590259 8.318805 2.971842 5.881156 5.412823 6.144963 6.451309 5.824751 1.783956 0.000000 3.444467 2.673851 4.014457 4.391869 5.170706 2.128847 5.822736 5.902071 5.902831 1.106452 7.142365 7.142992 7.690334 3.905822 6.392011 6.139030 6.392430 5.711849 5.713247 1.771496 1.771477 0.000000 6.658103 5.446735 4.639310 5.521586 3.409142 6.576578 5.730719 2.156331 3.889018 7.835515 1.088325 3.408493 2.159075 7.519160 5.804332 6.753297 5.103157 2.490328 4.977290 8.214771 8.669134 7.842888 0.000000 6.658179 5.446790 4.639313 5.521442 3.409134 6.576811 5.730148 3.889017 2.156330 7.835854 3.408494 1.088325 2.159077 7.519379 5.104563 6.753759 5.800479 4.977288 2.490326 8.669868 8.214086 7.843901 4.306954 0.000000 7.536840 6.220675 5.351879 6.299415 3.885572 7.449739 6.420445 3.408874 3.408875 8.752276 2.159057 2.159057 1.087644 8.431220 6.062933 7.495933 6.059898 4.310946 4.310946 9.385250 9.384471 8.715607 2.486344 2.486344 0.000000 1.7498759 0.4620837 0.4220946 -9.90119 -9.89947 -9.89588 -9.89491 -9.89439 -9.89426 -9.89249 -9.89247 -0.91803 -0.79317 -0.77308 -0.72019 -0.67519 -0.66988 -0.66710 -0.59883 -0.56155 -0.53864 -0.53275 -0.50116 -0.46329 -0.45022 -0.40688 -0.40383 -0.39149 -0.38782 -0.37591 -0.37503 -0.36710 -0.35778 -0.34861 -0.33632 -0.32915 -0.31596 -0.29478 -0.29469 -0.23538 -0.21965 -0.21638 -0.20011 -0.17813 -0.02766 -0.02700 -0.00328 0.03301 0.05814 0.08507 0.10188 0.11002 0.11257 0.12915 0.13212 0.14073 0.15189 0.15498 0.16397 0.16581 0.17228 0.17918 0.18997 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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 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 -14.04104 -13.96975 -9.94873 -9.93052 -9.90383 -9.90119 -9.89947 -9.89588 -9.89491 -9.89439 -9.89426 -9.89249 -9.89247 -0.91803 -0.79317 -0.77308 -0.72019 -0.67519 -0.66988 -0.66710 -0.59883 -0.56155 -0.53864 -0.53275 -0.50116 -0.46329 -0.45022 -0.40688 -0.40383 -0.39149 -0.38782 -0.37591 -0.37503 -0.36710 -0.35778 -0.34861 -0.33632 -0.32915 -0.31596 -0.29478 -0.29469 -0.23538 -0.21965 -0.21638 -0.20011 -0.17813 -0.02766 -0.02700 -0.00328 0.03301 0.05814 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0.00023 0.08577 0.49284 0.51846 0.02015 -0.00285 -0.01024 0.00000 0.01084 0.00324 -0.00470 0.00036 0.00000 0.00631 0.01091 -0.00175 0.00028 -0.00011 0.00005 0.00026 0.00015 0.00110 -0.00146 -0.00018 0.00005 0.00292 0.00000 0.00158 -0.00003 -0.00100 0.00026 0.00078 -0.00536 0.00097 0.00325 0.00000 0.00012 -0.00562 -0.01107 0.00000 0.00143 0.01095 0.03171 0.06727 0.00000 0.06243 0.00000 -0.01669 -0.05833 -0.00064 0.00002 0.11050 -0.03210 -0.05173 0.00003 0.02086 0.16412 -0.00180 0.00000 0.00000 -0.00775 0.01342 0.00000 -0.01292 0.00000 -0.00001 0.00004 -0.04263 -0.14329 -0.01285 -0.75538 -0.08995 0.19708 0.28786 -0.60886 0.00006 -0.08847 -0.14492 0.00163 -0.25425 -0.00116 0.02797 0.00036 -0.37353 0.00988 -0.11231 -1.09225 0.00128 -0.17027 -0.33522 0.00116 0.23368 -0.00011 -0.48701 0.45119 0.00634 -1.16112 -0.00425 0.47667 -0.28673 0.01717 -1.29509 -0.00049 0.57843 2.35663 0.00397 0.71763 -0.79817 0.00696 -0.33703 0.38855 0.00069 0.07390 -0.16078 0.08308 0.00019 0.10278 0.14573 0.00057 0.82584 -0.10345 0.00603 3.77418 -0.74550 -0.00222 0.87000 -0.00085 0.00009 0.27503 0.00014 -0.64101 0.60292 0.17872 -0.52526 0.21634 -1.00551 0.01729 -0.22789 0.34764 0.04743 0.46562 0.00064 0.83348 -0.01207 -0.00255 -0.01345 -0.78932 0.29334 -2.09509 0.00181 1.04458 3.31280 -1.04144 -1.08069 -0.00130 -0.26953 -1.63512 -1.55959 -0.08261 0.01864 0.08948 -0.00002 -0.09991 -0.03157 0.02899 -0.04463 0.00009 -0.08174 -0.01774 0.00612 -0.00281 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15921 0.83107 0.83452 0.72768 0.98916 0.98944 1.12984 0.16568 0.14914 0.47788 1.15984 0.83024 0.89111 0.76112 0.91924 1.11209 0.87131 -0.03725 0.27313 0.29968 1.17425 0.81398 0.74890 0.45036 0.91216 0.84872 0.86112 -0.08815 0.07026 0.28623 1.17434 0.81412 0.75466 0.28243 0.78921 0.93277 0.85593 -0.05454 -0.04896 0.22794 1.17431 0.81381 0.75649 0.43943 0.91745 0.77759 0.92759 -0.12746 0.19665 -0.22234 1.17438 0.81426 0.77294 0.26724 0.91468 0.78807 0.84585 -0.00205 0.02925 0.21114 1.17413 0.81433 0.72282 0.69488 0.93624 0.88314 0.93902 0.22219 0.16258 0.23546 1.17438 0.81395 0.75465 0.54243 0.92803 0.75806 0.93661 0.08019 0.24455 0.18518 1.17438 0.81395 0.75464 0.54245 0.92803 0.75807 0.93661 0.08019 0.24460 0.18515 1.17413 0.81436 0.72301 0.70200 0.89974 0.92981 0.92988 0.18852 0.23550 0.19831 1.17439 0.81412 0.75604 0.50212 0.92730 0.75761 0.93696 0.01600 0.24398 0.09568 1.17439 0.81412 0.75604 0.50213 0.92730 0.75760 0.93697 0.01602 0.24395 0.09568 1.17439 0.81415 0.75543 0.51710 0.94227 0.76038 0.91803 0.15122 0.24466 -0.02953 0.50151 0.20742 0.50767 0.24007 0.51273 0.27138 0.50766 0.24006 0.51859 0.23273 0.51859 0.23274 0.51015 0.26072 0.51014 0.26067 0.50289 0.22867 0.52016 0.25193 0.52016 0.25193 0.52016 0.24951 2.3847 3.2408 -0.0029 4.0236 -57.0704 -77.8675 -72.8053 4.9363 -0.0060 0.0057 12.1774 -8.6198 -3.5576 4.9363 -0.0060 0.0057 25.3950 8.1322 0.0004 16.7540 0.3835 -0.0181 -16.4566 -4.0424 -0.0223 -0.0296 -2401.7407 -628.6767 -316.4289 53.4923 -0.0991 17.5026 0.0293 -0.0006 0.1146 -557.0172 -492.7450 -173.5024 0.0150 -0.0226 3.0670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250729 0.000000 2.222834 1.414902 0.000000 1.405135 2.311905 1.401810 0.000000 3.681173 2.545694 1.489190 2.590109 0.000000 1.396520 1.348640 2.209215 2.276434 3.635121 0.000000 2.560923 3.792474 2.654525 1.504075 3.308991 3.718981 0.000000 4.565174 3.428086 2.528370 3.480954 1.419572 4.512752 3.994172 0.000000 4.565103 3.428499 2.528392 3.480897 1.419573 4.512757 3.993914 2.440745 0.000000 2.552568 2.541350 3.674715 3.717372 5.038213 1.499263 5.082454 5.853154 5.853069 0.000000 5.930089 4.707816 3.828020 4.771853 2.463130 5.868002 5.079659 1.413275 2.822074 7.190100 0.000000 5.930036 4.708114 3.828035 4.771814 2.463131 5.868004 5.079463 2.822074 1.413275 7.190028 2.444645 0.000000 6.510629 5.236864 4.338956 5.304998 2.849767 6.444556 5.546547 2.450150 2.450149 7.777875 1.414235 1.414234 0.000000 1.019795 3.229224 3.211291 2.160537 4.635823 2.160429 2.851357 5.480263 5.480130 2.858464 6.840586 6.840482 7.432303 0.000000 3.290394 4.252809 3.025083 2.166436 3.363568 4.338241 1.105145 4.200248 3.646599 5.723143 5.083516 4.635825 5.272159 3.616921 0.000000 2.687747 4.442791 3.521440 2.170340 4.368093 4.040199 1.105112 5.043137 5.043892 5.213866 6.157555 6.158180 6.648638 2.557722 1.783969 0.000000 3.291664 4.252174 3.023801 2.166323 3.360871 4.338938 1.105129 3.644430 4.196597 5.724402 4.633041 5.079529 5.268539 3.619058 1.776910 1.783962 0.000000 4.422595 3.457434 2.731929 3.504426 2.174522 4.376092 4.057945 1.096086 3.432518 5.631030 2.180346 3.918111 3.443821 5.273975 4.526895 4.992973 3.573572 0.000000 4.422473 3.458170 2.731974 3.504333 2.174528 4.376108 4.057500 3.432521 1.096086 5.630881 3.918110 2.180341 3.443817 5.273739 3.574440 4.994331 4.523302 4.335063 0.000000 2.911460 3.270411 4.285497 4.156833 5.669495 2.174325 5.406205 6.305759 6.642537 1.106789 7.680981 7.960220 8.419332 2.979374 6.196671 5.405359 5.936527 5.900848 6.524205 0.000000 2.912301 3.269894 4.285076 4.157165 5.668742 2.174356 5.406749 6.642057 6.304533 1.106796 7.959534 7.679673 8.418274 2.980894 5.934802 5.407035 6.198502 6.524112 5.899396 1.788489 0.000000 3.424605 2.642354 3.995304 4.383152 5.173672 2.120053 5.838974 5.925600 5.926066 1.100949 7.178747 7.179128 7.734849 3.890797 6.419971 6.111815 6.420458 5.738567 5.739431 1.787187 1.787163 0.000000 6.707019 5.518707 4.704301 5.583871 3.452899 6.643733 5.823834 2.177422 3.918203 7.917880 1.096147 3.439425 2.180168 7.586516 5.917359 6.858973 5.220444 2.509126 5.014220 8.305859 8.760447 7.881989 0.000000 6.706938 5.519162 4.704324 5.583814 3.452902 6.643738 5.823531 3.918204 2.177424 7.917766 3.439425 1.096147 2.180167 7.586351 5.222734 6.859973 5.913127 5.014220 2.509121 8.760971 8.304328 7.882608 4.347504 0.000000 7.603086 6.309048 5.435115 6.380837 3.945926 7.533176 6.535746 3.444211 3.444210 8.850043 2.181988 2.181987 1.096159 8.517498 6.202102 7.628861 6.198405 4.350667 4.350662 9.492613 9.491486 8.767275 2.514118 2.514115 0.000000 1.7196972 0.4517109 0.4125237 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4907 LenP2D= 16954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.14D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.922397247748 -534.983335566394 -0.060938318645 -535.094988909512 -0.111653343118 -534.615856575642 0.479132333870 -535.094170646016 -0.478314070374 -535.151156433473 -0.056985787458 -535.151286844757 -0.000130411284 -535.151304005188 -0.000017160431 -535.151307826063 -0.000003820875 -535.151295465469 0.000012360594 -535.151295793792 -0.000000328323 -535.151295758479 0.000000035313 -535.151295852013 -0.000000093534 -535.151295857469 -0.000000005456 -535.151295857783 -0.000000000314 -535.151295857805 -0.000000000022 -535.151295857804 0.000000000000 -535.151295858 17 5.328495984763e+02 -2.696736324878e+03 9.024556961235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38196389e-01 1.27503073e+00 -1.12688740e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025888321 -0.026656568 0.000023173 0.009814875 -0.003726708 -0.000041293 0.015813253 0.003978799 0.000028405 0.008047084 -0.012022618 -0.000018911 0.007763678 0.002669081 -0.000001603 -0.009147324 0.015778123 0.000002530 -0.009329760 0.013819204 -0.000008026 0.000918543 -0.000000266 -0.004013923 0.000914126 0.000009140 0.004017922 0.006333184 -0.013750969 0.000015698 -0.005594281 -0.000700463 -0.009441361 -0.005595223 -0.000685159 0.009442264 -0.009713812 -0.000601402 0.000000841 0.013677476 0.009322659 -0.000006699 -0.001121031 0.001856023 0.001061705 0.004472414 0.001929464 -0.000008008 -0.001124431 0.001840940 -0.001052625 0.002916144 0.000405297 -0.003614861 0.002914884 0.000411247 0.003615229 0.003893643 0.001581931 -0.003062681 0.003896949 0.001574757 0.003062055 -0.002092185 0.003731744 0.000000179 -0.002995358 -0.000219986 -0.004529899 -0.002996409 -0.000211867 0.004529891 -0.005778119 -0.000332405 -0.000000001 0.026656568 0.007082070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.155587769434 -535.155604576115 -0.000016806681 -535.155598697427 0.000005878688 -535.155607092266 -0.000008394839 -535.155607309593 -0.000000217326 -535.155607321634 -0.000000012041 -535.155607323363 -0.000000001729 -535.155607323547 -0.000000000184 -535.155607323561 -0.000000000014 -535.155607324 9 5.324299297213e+02 -2.683798308157e+03 8.962276399207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -14.044292 -13.970846 -9.950229 -9.933842 -9.908305 -9.906638 -9.904380 -9.899156 -9.899081 -9.898437 -9.898366 -9.896313 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0.927839 0.929437 0.941360 0.973419 0.985507 1.037644 1.062205 1.070478 1.070615 1.090914 1.097028 1.128742 1.132154 1.170044 1.192735 1.245339 1.254536 1.313262 1.328499 1.370706 1.499794 1.504492 22.329926 22.455977 22.487018 22.561526 22.589680 22.620611 22.638108 22.673289 22.680318 22.720162 22.787151 31.463935 31.576691 22.044634 22.046953 15.956359 15.956478 15.953805 15.954216 15.956376 15.956170 15.955967 15.955538 15.956485 15.954353 15.955248 1.796676 2.010865 1.538564 1.563578 1.604184 1.607408 1.430358 1.651292 1.553224 1.449740 1.647236 1.498853 1.341298 1.183620 1.097976 1.383867 1.271465 1.294594 1.299389 0.967999 1.185709 1.358484 1.274517 1.267619 1.201178 1.009285 1.498098 1.353437 1.633081 1.134038 1.240433 1.892321 1.372000 1.458801 1.368997 1.814019 1.839343 1.249678 0.998284 1.367460 1.373793 1.303360 1.262132 0.947846 1.113429 1.142504 1.071983 1.041388 1.291333 1.187998 1.046926 1.146512 1.467800 1.126559 1.719314 0.844686 1.414017 1.649717 1.166721 1.398276 1.178249 1.296018 1.236580 1.527153 1.452130 1.489624 1.293760 2.294345 1.355881 1.974012 1.445761 1.840272 1.766629 2.024434 1.798984 1.526444 1.649715 1.976983 1.977778 1.732478 2.173953 2.588950 1.476910 1.962843 2.649982 2.760413 2.249740 2.160919 2.022313 2.824625 2.266141 2.046404 1.871030 2.857293 2.080938 2.611522 2.108233 2.047295 2.294624 2.623311 2.381022 2.705323 2.894563 2.672820 2.888535 3.012451 2.977197 2.929762 2.823436 2.892159 2.752879 2.878581 2.613445 2.883599 2.643838 2.689992 2.641647 2.639813 2.650821 2.530470 2.960056 2.681435 2.597343 2.741640 2.668107 3.686406 2.965607 4.139922 57.408957 57.411545 57.409689 57.406498 57.406761 57.389462 57.388078 57.396606 57.395438 57.390578 57.381475 80.073047 80.069848 5.324299297213D+02 PT517.900S 2017-11-29T12:06:27.000+01:00 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.453620 -0.080513 -0.077826 0.272103 0.346482 0.184234 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-0.00130 -0.00015 0.00248 0.00011 0.00002 0.00219 -0.00009 -0.00081 0.00015 -0.00057 -0.00517 0.00079 0.00285 0.00000 0.00016 -0.00465 -0.00841 0.00000 -0.00048 0.00573 0.02867 -0.07461 -0.00006 0.05999 0.00002 -0.02030 -0.05725 -0.00005 0.00000 0.10449 -0.04145 -0.05528 0.00000 0.01614 0.16961 0.00010 0.00001 0.00000 -0.00659 0.01316 0.00000 -0.01149 0.00003 0.00001 0.00004 -0.04406 -0.11414 0.01848 -0.44653 -0.61351 0.35953 0.13730 -0.59405 0.00001 -0.06901 -0.15408 0.00115 -0.23941 -0.00093 -0.00003 0.00356 -0.29666 0.75820 -0.00588 0.76776 -0.11485 0.00091 -0.37344 0.00020 0.10004 -0.00013 0.64059 0.57309 -1.04326 0.00189 -0.23655 0.00107 0.35251 -0.00529 0.01491 1.24890 -0.46901 2.31369 0.00090 0.47968 -0.72880 0.00221 -0.37361 0.46672 -0.06182 0.00051 0.00122 0.01373 0.18832 0.08629 0.12527 0.00050 0.61814 0.01519 0.00711 3.88794 -0.54441 -0.00382 0.47331 0.00172 0.00051 0.13886 0.00041 -0.37592 0.66648 0.00492 -0.50749 0.26803 -1.01939 0.00313 -0.17738 0.28903 0.12165 0.46583 0.00039 0.00189 0.94713 -0.02867 -0.10781 0.58487 1.00855 -1.82850 0.00088 1.07408 3.23095 -0.85840 -1.16946 -0.00126 -0.22586 2.21888 0.17911 -0.08246 0.01743 0.09171 -0.00002 -0.08704 0.02660 0.01845 0.05432 0.00007 -0.06984 -0.02690 0.00464 -0.00385 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15921 0.83107 0.83559 0.72343 0.98855 0.99234 1.12977 0.16817 0.14079 0.47236 1.15986 0.83023 0.89136 0.76682 0.91603 1.10855 0.87268 -0.03751 0.27481 0.30170 1.17428 0.81401 0.74704 0.46837 0.90281 0.84530 0.85853 -0.08785 0.06798 0.28849 1.17436 0.81413 0.75354 0.30572 0.78702 0.92504 0.85589 -0.05350 -0.05271 0.22787 1.17436 0.81386 0.75456 0.46526 0.90577 0.77250 0.91851 -0.12085 0.19905 -0.21838 1.17437 0.81427 0.77227 0.27306 0.91305 0.79495 0.84497 -0.00328 0.03415 0.20813 1.17417 0.81435 0.72251 0.70369 0.93219 0.86764 0.93830 0.21832 0.16512 0.23758 1.17442 0.81398 0.75430 0.55687 0.91955 0.75313 0.93000 0.07460 0.24918 0.17997 1.17442 0.81398 0.75430 0.55689 0.91954 0.75314 0.93000 0.07463 0.24923 0.17994 1.17416 0.81437 0.72274 0.70869 0.89177 0.92706 0.92538 0.18681 0.23239 0.19976 1.17442 0.81415 0.75550 0.51485 0.91796 0.75531 0.93000 0.01916 0.24836 0.09262 1.17442 0.81415 0.75550 0.51485 0.91796 0.75531 0.93000 0.01916 0.24834 0.09264 1.17443 0.81417 0.75525 0.53089 0.93538 0.75537 0.91012 0.14656 0.24814 -0.02765 0.49347 0.21071 0.50697 0.24097 0.51013 0.27809 0.50696 0.24094 0.51544 0.24342 0.51544 0.24343 0.50744 0.26605 0.50743 0.26598 0.50494 0.22573 0.51640 0.26021 0.51640 0.26021 0.51626 0.25787 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.441267 -0.084532 -0.078948 0.262627 0.335366 0.174077 -0.773886 -0.406001 -0.406074 -0.783133 -0.222337 -0.222333 -0.242657 0.295824 0.252058 0.211781 0.252103 0.241142 0.241128 0.226513 0.226582 0.269335 0.223384 0.223383 0.225867 0.00000 9.79356276e-01 1.30501562e+00 -3.88752009e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4893 3.3170 -0.0010 4.1472 -56.6457 -78.0855 -72.9561 5.2025 -0.0010 0.0028 12.5834 -8.8564 -3.7270 5.2025 -0.0010 0.0028 27.1495 9.7616 0.0161 17.2218 0.6862 0.0001 -16.5138 -3.6957 -0.0120 -0.0280 -2450.3542 -640.8526 -320.4225 53.8965 -0.0456 12.0203 0.0538 0.0161 0.1329 -574.1388 -503.3983 -176.2888 0.0199 -0.0098 1.8543 0 -535.1556073 9.969E-9 1.457E-4 9.3554746,-6.5845403,-2.7709343,3.8679215,-0.0007097,0.0021049 C01 [X(C11H12N2)] 0.9793563 1.3050156 -0.0003888 @ 0.000382398 0.000000483 0.000017219 -0.000302600 -0.000344986 0.000083105 0.000205471 0.000100176 -0.000059054 -0.000655776 -0.000036024 0.000026454 0.000100231 -0.000023831 -0.000008776 0.000495374 0.000332943 -0.000052651 0.000249701 0.000053551 0.000001785 0.000207369 0.000024523 -0.000151265 0.000214325 0.000027183 0.000150122 -0.000105753 -0.000075158 -0.000010164 -0.000140418 -0.000006893 0.000033025 -0.000140408 -0.000005801 -0.000034203 -0.000097130 -0.000013374 0.000000004 -0.000175505 -0.000045938 0.000003510 0.000007655 0.000054426 -0.000040388 -0.000156345 -0.000010876 -0.000002321 0.000005470 0.000051089 0.000043407 -0.000043812 -0.000016750 0.000088740 -0.000043481 -0.000016642 -0.000088231 -0.000016552 -0.000051527 0.000030782 -0.000022612 -0.000048131 -0.000031935 -0.000006905 0.000050422 0.000000950 -0.000004966 -0.000000111 0.000035119 -0.000004464 -0.000000240 -0.000035225 0.000048732 0.000001484 -0.000000013 160.1311 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218260 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11193.inp" -scrdir="/scratch/" chk=000218260-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 000218260 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000657 0.000146 0.007950 0.002084 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.275363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.9851679451 154 360 154 46 46 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 25 25 25 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 0 160.1311 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250729 0.000000 2.222834 1.414902 0.000000 1.405135 2.311905 1.401810 0.000000 3.681173 2.545694 1.489190 2.590109 0.000000 1.396519 1.348640 2.209216 2.276434 3.635121 0.000000 2.560922 3.792474 2.654524 1.504075 3.308990 3.718981 0.000000 4.565173 3.428085 2.528369 3.480953 1.419571 4.512752 3.994171 0.000000 4.565103 3.428499 2.528391 3.480897 1.419572 4.512757 3.993914 2.440745 0.000000 2.552567 2.541349 3.674715 3.717371 5.038213 1.499263 5.082453 5.853153 5.853069 0.000000 5.930088 4.707815 3.828020 4.771853 2.463130 5.868001 5.079659 1.413275 2.822074 7.190099 0.000000 5.930035 4.708114 3.828035 4.771814 2.463131 5.868003 5.079462 2.822074 1.413275 7.190027 2.444646 0.000000 6.510628 5.236864 4.338956 5.304998 2.849767 6.444556 5.546547 2.450150 2.450149 7.777875 1.414235 1.414235 0.000000 1.019795 3.229224 3.211291 2.160537 4.635823 2.160430 2.851357 5.480262 5.480130 2.858463 6.840585 6.840482 7.432303 0.000000 3.290393 4.252809 3.025082 2.166436 3.363568 4.338241 1.105145 4.200247 3.646599 5.723143 5.083516 4.635825 5.272159 3.616921 0.000000 2.687747 4.442791 3.521440 2.170341 4.368093 4.040200 1.105112 5.043137 5.043892 5.213866 6.157555 6.158180 6.648639 2.557722 1.783969 0.000000 3.291664 4.252174 3.023801 2.166323 3.360870 4.338938 1.105129 3.644430 4.196597 5.724402 4.633041 5.079529 5.268539 3.619057 1.776910 1.783962 0.000000 4.422595 3.457434 2.731929 3.504426 2.174522 4.376092 4.057945 1.096086 3.432517 5.631029 2.180345 3.918110 3.443821 5.273976 4.526894 4.992973 3.573571 0.000000 4.422473 3.458170 2.731973 3.504332 2.174528 4.376108 4.057500 3.432520 1.096086 5.630881 3.918110 2.180341 3.443817 5.273738 3.574440 4.994330 4.523302 4.335062 0.000000 2.911460 3.270412 4.285498 4.156833 5.669495 2.174325 5.406205 6.305759 6.642537 1.106789 7.680981 7.960220 8.419332 2.979374 6.196671 5.405359 5.936526 5.900848 6.524204 0.000000 2.912301 3.269893 4.285077 4.157165 5.668741 2.174356 5.406749 6.642057 6.304533 1.106796 7.959533 7.679672 8.418273 2.980894 5.934801 5.407035 6.198501 6.524112 5.899396 1.788489 0.000000 3.424605 2.642354 3.995304 4.383152 5.173672 2.120053 5.838973 5.925599 5.926065 1.100949 7.178747 7.179128 7.734849 3.890797 6.419970 6.111815 6.420457 5.738568 5.739430 1.787188 1.787163 0.000000 6.707019 5.518707 4.704301 5.583872 3.452900 6.643733 5.823835 2.177423 3.918204 7.917880 1.096147 3.439425 2.180168 7.586516 5.917359 6.858974 5.220444 2.509126 5.014220 8.305859 8.760447 7.881989 0.000000 6.706938 5.519162 4.704324 5.583815 3.452902 6.643738 5.823532 3.918204 2.177425 7.917766 3.439425 1.096147 2.180166 7.586351 5.222735 6.859974 5.913127 5.014220 2.509122 8.760972 8.304328 7.882608 4.347504 0.000000 7.603086 6.309049 5.435115 6.380838 3.945926 7.533177 6.535747 3.444211 3.444210 8.850043 2.181989 2.181988 1.096159 8.517498 6.202102 7.628861 6.198405 4.350667 4.350662 9.492614 9.491486 8.767275 2.514119 2.514115 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:7,10,13,11,12,8,9,4,6,5,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s1s3;s3;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s1;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7196974 0.4517110 0.4125238 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= 5253 NPrTT= 26874 LenC2= 4907 LenP2D= 16954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.14D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.938739703269 -534.995088209000 -0.056348505731 -535.103985865239 -0.108897656240 -534.678390241548 0.425595623691 -535.105528842100 -0.427138600552 -535.155448498037 -0.049919655937 -535.155609827213 -0.000161329176 -535.155631477889 -0.000021650676 -535.155635892956 -0.000004415067 -535.155607206671 0.000028686284 -535.155607451178 -0.000000244507 -535.155607405452 0.000000045726 -535.155607582399 -0.000000176946 -535.155607586577 -0.000000004178 -535.155607586778 -0.000000000201 -535.155607586849 -0.000000000071 -535.155607586860 -0.000000000011 -535.155607587 17 5.324299299407e+02 -2.683798387567e+03 8.962276820938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 2.71D+02 8.33D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 5.90D+01 1.72D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 2.29D-01 8.83D-02. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 5.75D-05 1.18D-03. 51 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 1.46D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 1.25D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 5.56D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.785 -0.544 99.190 0.003 0.007 104.220 292.678 8.535 172.800 0.007 0.023 205.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.100S 2017-11-29T12:10:27.000+01:00 -14.04429 -13.97085 -9.95023 -9.93384 -9.90830 -9.90664 -9.90438 -9.89916 -9.89908 -9.89844 -9.89837 -9.89631 -9.89630 -0.92358 -0.79071 -0.76604 -0.71696 -0.67120 -0.66471 -0.66326 -0.60032 -0.55826 -0.53528 -0.53462 -0.50103 -0.46121 -0.44653 -0.40513 -0.40263 -0.38852 -0.38512 -0.37500 -0.37330 -0.36347 -0.35648 -0.34930 -0.33966 -0.33230 -0.31157 -0.29580 -0.29298 -0.23515 -0.21707 -0.21526 -0.20091 -0.18215 -0.03086 -0.02932 -0.00174 0.02970 0.05227 0.08323 0.09736 0.10632 0.10915 0.12689 0.13072 0.13789 0.14892 0.15189 0.16240 0.16499 0.16878 0.17827 0.18859 0.19389 0.20858 0.22038 0.22184 0.22870 0.24178 0.24271 0.25896 0.26252 0.26319 0.27757 0.28873 0.30362 0.31636 0.31897 0.33504 0.34402 0.35641 0.36306 0.36783 0.36834 0.37847 0.38235 0.39288 0.40447 0.41880 0.42118 0.43180 0.44139 0.45740 0.46594 0.47394 0.47636 0.48047 0.50404 0.53065 0.54165 0.56864 0.57679 0.60417 0.61523 0.62708 0.63880 0.64957 0.66385 0.67877 0.70870 0.75267 0.77204 0.78581 0.81118 0.84227 0.89938 0.91937 0.92784 0.92944 0.94136 0.97342 0.98551 1.03764 1.06220 1.07048 1.07062 1.09091 1.09703 1.12874 1.13215 1.17004 1.19274 1.24534 1.25454 1.31326 1.32850 1.37071 1.49979 1.50449 22.32993 22.45598 22.48702 22.56153 22.58968 22.62061 22.63811 22.67329 22.68032 22.72016 22.78715 31.46393 31.57669 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.441266 -0.084532 -0.078950 0.262627 0.335367 0.174076 -0.773886 -0.406001 -0.406075 -0.783133 -0.222337 -0.222333 -0.242656 0.295824 0.252058 0.211781 0.252103 0.241142 0.241127 0.226513 0.226582 0.269335 0.223384 0.223383 0.225867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.145442 -0.084532 -0.078950 0.262627 0.335367 0.174076 -0.057944 -0.164859 -0.164947 -0.060703 0.001047 0.001050 -0.016789 0.00000 9.77353178e-01 1.30651686e+00 2.99903084e-04 1.74784670e+02 -5.44046950e-01 9.91897207e+01 2.76789726e-03 7.08292835e-03 1.04219986e+02 -123.1316 -56.0446 -8.0894 -5.9393 -1.6821 -0.0009 -0.0008 -0.0008 74.0904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -123.1269 -56.0249 74.0897 81.8957 99.0465 187.0887 220.3901 250.7076 261.0341 333.4239 400.1434 408.0584 421.6058 548.7033 604.3779 612.0403 642.8985 659.3649 661.8285 704.2043 721.5299 746.9808 777.7749 853.0804 921.8060 953.1769 975.2686 986.3712 988.6388 993.9694 1002.9386 1010.7853 1035.2957 1043.0598 1047.8000 1074.4174 1146.7939 1170.2893 1184.5897 1227.8503 1287.5422 1308.2706 1350.3129 1368.3695 1396.4886 1407.9234 1411.8247 1428.1663 1460.0508 1469.7432 1471.4622 1478.9500 1485.0162 1533.4143 1581.1035 1583.5529 1625.4675 2975.0478 2980.7577 3047.2322 3062.3039 3075.6792 3115.4624 3118.7952 3126.0136 3138.4728 3147.4097 3161.7561 3573.3941 1.0196 3.8405 4.0949 2.6706 1.2076 3.0256 3.0224 3.4863 3.9072 4.8390 2.8556 5.1323 3.0560 3.1727 4.2288 6.2892 1.8461 1.9348 6.1381 1.6941 7.5628 3.3099 2.3896 1.2437 1.4352 1.5849 1.3858 2.6549 5.1055 1.3649 3.1580 3.1171 1.4111 2.0757 1.4540 1.5950 6.7417 1.0534 1.1127 1.5006 4.7809 1.3667 4.0841 7.0342 1.4363 1.3308 2.3643 2.2070 1.0436 1.4063 1.0444 1.7626 1.1490 4.5635 6.1358 6.0460 7.0397 1.0392 1.0367 1.0984 1.0985 1.0990 1.0956 1.0842 1.0876 1.0925 1.0969 1.1018 1.0812 0.0091 0.0071 0.0132 0.0106 0.0070 0.0624 0.0865 0.1291 0.1569 0.3170 0.2694 0.5035 0.3200 0.5628 0.9101 1.3880 0.4496 0.4956 1.5841 0.4950 2.3197 1.0882 0.8517 0.5333 0.7185 0.8484 0.7766 1.5218 2.9401 0.7945 1.8716 1.8764 0.8911 1.3305 0.9405 1.0848 5.2238 0.8500 0.9199 1.3329 4.6696 1.3782 4.3875 7.7601 1.6503 1.5543 2.7766 2.6522 1.3107 1.7898 1.3323 2.2715 1.4929 6.3222 9.0373 8.9327 10.9588 5.4194 5.4268 6.0092 6.0696 6.1253 6.2656 6.2133 6.2620 6.3405 6.4020 6.4892 8.1346 0.1317 0.6723 2.5286 5.3563 1.0782 0.5587 1.5217 0.0847 2.5981 1.4462 0.1863 4.3774 5.7973 8.2610 1.0988 0.0688 59.3876 34.8742 6.4924 54.8250 0.0942 10.7781 41.2228 0.0004 3.3498 4.0680 0.0332 3.3820 0.1303 0.2877 7.9913 18.8057 0.9827 0.6196 5.4285 10.8553 1.8466 0.0070 0.8498 10.5406 23.1402 0.1748 58.3031 0.0062 8.5853 3.8352 5.8206 5.7204 17.1648 2.5175 16.7096 0.5046 17.2353 40.7785 19.6417 1.3496 2.6481 55.8420 32.3174 23.9362 13.7951 25.1257 6.7506 1.4750 0.9844 24.8413 44.1974 21.3057 24.2188 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.14 -0.31 0.00 0.00 0.56 0.48 0.14 -0.31 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.19 0.02 -0.21 -0.01 -0.01 0.21 -0.01 0.00 0.00 -0.11 0.01 -0.21 -0.01 -0.01 0.21 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 -0.01 -0.05 0.19 0.00 0.00 0.24 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