Gaussian 09 GINC-KIMIK2025 CBGUSER 000080812 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12709999999998 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8635.inp" -scrdir="/scratch/" chk=000080812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 4 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 5 7 6 5 24 5 6 14 15 8 9 10 16 17 18 11 19 12 20 13 21 13 22 23 1.3848 1.3876 1.4229 1.2996 1.2868 1.0255 1.5093 1.5037 1.0915 1.0917 1.4889 1.4062 1.4062 1.0931 1.093 1.0931 1.3949 1.0827 1.395 1.0871 1.3947 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 5 5 5 5 6 6 14 1 1 3 2 2 4 1 1 9 6 6 6 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 7 6 24 6 14 15 14 15 15 3 4 4 4 8 8 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 113.5439 117.9996 128.4564 106.3505 110.4497 99.8185 111.2485 111.2405 111.0984 111.098 111.7768 133.3899 105.834 120.776 114.4529 123.9266 121.6205 120.7955 120.7781 118.4264 110.4491 109.336 109.3325 109.2701 109.268 109.1649 120.7908 122.7192 116.49 120.7783 121.4858 117.7359 119.9998 120.0505 119.9498 120.0008 120.0282 119.971 120.0039 120.0073 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 2 2 7 7 2 2 5 5 1 1 24 24 6 6 14 14 15 15 5 5 14 14 15 15 2 2 2 4 4 4 1 1 10 10 1 1 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 5 5 5 5 7 7 7 7 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 3 4 3 4 9 10 9 10 4 8 1 4 1 3 1 3 1 3 2 8 2 8 2 8 16 17 18 16 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -0.1022 179.9282 -179.8134 0.0861 0.1523 -179.9481 179.9811 -0.014 0.0167 -179.9784 0.0751 179.9836 179.9502 0.0626 -0.0362 179.8788 -117.3759 62.5392 117.2998 -62.7852 -0.0246 -179.9354 117.4272 -62.4837 -117.4671 62.6221 0.2291 -120.0435 120.4969 -179.8687 59.8587 -59.601 -179.9715 0.0181 0.0238 -179.9867 179.9811 -0.0142 -0.0142 179.9906 -0.0193 179.9909 179.9905 0.0007 0.0002 -179.9917 179.9956 0.0037 0.0047 -179.9932 179.9946 -0.0034 0.0047 -179.9973 179.9967 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 5050 NPrTT= 25957 LenC2= 4734 LenP2D= 16452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.65D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00885 0.00913 0.01089 0.01389 0.01430 0.01654 0.01825 0.01839 0.02025 0.02076 0.02090 0.02127 0.02155 0.02157 0.02157 0.02158 0.03190 0.05425 0.06329 0.07329 0.07353 0.08424 0.09519 0.14365 0.15807 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16125 0.20852 0.21829 0.22008 0.23167 0.23567 0.24741 0.25072 0.27992 0.29788 0.32834 0.34357 0.34467 0.34471 0.34591 0.34628 0.35152 0.35211 0.35267 0.35338 0.35696 0.35984 0.40435 0.41322 0.41867 0.42776 0.43619 0.44763 0.45919 0.46483 0.47551 0.47759 0.58875 0.64480 0.72593 RFO step: Lambda=-3.01069812D-06. 1 2 0.00086533 0.00000034 0.00000029 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 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 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 2.70360 2.67793 2.70070 2.49235 2.47818 1.96027 2.91032 2.86792 2.09010 2.09011 2.83143 2.68512 2.68736 2.08220 2.09220 2.09215 2.66737 2.06319 2.66267 2.06302 2.66996 2.07162 2.67384 2.07140 2.07000 1.95849 2.05416 2.27054 1.88999 1.95365 1.78513 1.94226 1.94213 1.96033 1.96012 1.87484 2.16988 1.83037 2.28294 1.96080 2.12856 2.19383 2.11120 2.07748 2.09451 1.92454 1.94098 1.94100 1.89483 1.89500 1.86562 2.08194 2.07792 2.12333 2.08896 2.08081 2.11342 2.11480 2.07372 2.09466 2.10841 2.07861 2.09617 2.07775 2.10343 2.10200 0.00001 3.14146 -3.14152 0.00002 0.00024 -3.14141 3.14147 -0.00009 -0.00029 3.14133 -0.00004 3.14147 3.14156 0.00003 -0.00004 3.14150 -2.09662 1.04492 2.09623 -1.04542 0.00005 -3.14145 2.08399 -1.05751 -2.08364 1.05804 0.00186 -2.10107 2.10502 -3.13984 1.04042 -1.03667 3.14159 0.00003 -0.00003 3.14159 3.14158 0.00002 0.00002 -3.14155 0.00001 -3.14157 3.14158 0.00000 0.00001 -3.14158 3.14158 -0.00002 0.00001 -3.14159 -3.14159 -0.00001 -0.00003 3.14158 3.14157 -0.00002 -0.00008 -0.00009 -0.00074 0.00008 -0.00020 -0.00021 -0.00053 -0.00012 0.00004 0.00004 0.00004 -0.00005 -0.00013 0.00001 -0.00007 -0.00007 0.00007 0.00006 0.00009 0.00010 0.00013 -0.00006 0.00006 -0.00004 0.00004 0.00024 -0.00002 -0.00022 -0.00035 0.00010 0.00009 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00030 -0.00008 -0.00022 0.00010 -0.00025 0.00016 -0.00008 0.00000 0.00009 -0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00007 0.00000 0.00012 -0.00013 0.00001 0.00003 -0.00003 -0.00008 0.00008 -0.00001 -0.00006 0.00009 -0.00003 0.00004 0.00000 -0.00004 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 0.00001 0.00002 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00006 -0.00003 -0.00001 -0.00001 -0.00016 -0.00027 -0.00005 -0.00005 0.00006 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00004 -0.00007 0.00000 -0.00008 -0.00003 -0.00006 -0.00004 -0.00004 -0.00013 -0.00003 0.00016 0.00017 0.00016 0.00025 0.00006 0.00006 -0.00014 -0.00013 -0.00008 0.00029 -0.00007 -0.00022 -0.00021 0.00010 0.00012 0.00019 -0.00014 -0.00005 -0.00006 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00002 0.00002 -0.00005 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00014 0.00014 -0.00016 -0.00016 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00021 -0.00189 0.00016 -0.00030 -0.00051 -0.00191 -0.00053 0.00013 0.00013 0.00017 -0.00014 -0.00031 0.00002 -0.00023 -0.00022 0.00014 0.00019 0.00018 0.00029 0.00028 -0.00018 0.00014 -0.00013 0.00011 0.00091 0.00008 -0.00099 -0.00126 0.00080 0.00058 0.00044 0.00052 -0.00032 -0.00021 -0.00091 0.00121 -0.00051 -0.00070 0.00028 -0.00106 0.00079 -0.00041 0.00009 0.00032 -0.00029 -0.00022 -0.00024 0.00015 0.00011 0.00054 -0.00001 0.00077 -0.00076 -0.00004 0.00017 -0.00014 -0.00032 0.00046 -0.00013 -0.00024 0.00050 -0.00026 0.00029 -0.00004 -0.00026 0.00002 0.00008 -0.00005 0.00004 -0.00012 -0.00002 0.00005 0.00003 0.00012 0.00010 -0.00009 -0.00004 0.00009 -0.00003 -0.00009 0.00002 -0.00026 -0.00015 0.00025 0.00036 0.00011 0.00006 0.00082 0.00077 -0.00075 -0.00080 -0.00035 -0.00020 -0.00057 -0.00030 -0.00015 -0.00052 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00020 -0.00195 0.00013 -0.00031 -0.00052 -0.00207 -0.00080 0.00008 0.00008 0.00023 -0.00013 -0.00035 -0.00002 -0.00028 -0.00027 0.00008 0.00015 0.00011 0.00030 0.00021 -0.00022 0.00008 -0.00017 0.00007 0.00078 0.00005 -0.00083 -0.00109 0.00096 0.00083 0.00050 0.00058 -0.00045 -0.00034 -0.00099 0.00151 -0.00058 -0.00093 0.00006 -0.00096 0.00090 -0.00022 -0.00005 0.00027 -0.00035 -0.00018 -0.00020 0.00014 0.00010 0.00053 0.00003 0.00082 -0.00085 -0.00001 0.00019 -0.00018 -0.00037 0.00051 -0.00015 -0.00026 0.00053 -0.00027 0.00034 -0.00006 -0.00028 0.00003 0.00008 -0.00006 0.00004 -0.00012 -0.00003 0.00005 0.00004 0.00012 0.00011 -0.00008 -0.00004 0.00009 -0.00003 -0.00008 0.00003 -0.00026 -0.00016 0.00027 0.00038 0.00010 0.00005 0.00096 0.00092 -0.00091 -0.00095 -0.00037 -0.00019 -0.00061 -0.00032 -0.00014 -0.00056 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 2.70359 2.67772 2.69875 2.49248 2.47788 1.95975 2.90824 2.86713 2.09018 2.09020 2.83166 2.68498 2.68701 2.08218 2.09192 2.09189 2.66746 2.06334 2.66278 2.06331 2.67017 2.07141 2.67392 2.07123 2.07007 1.95926 2.05421 2.26971 1.88890 1.95461 1.78596 1.94275 1.94271 1.95987 1.95977 1.87385 2.17139 1.82979 2.28201 1.96086 2.12759 2.19473 2.11098 2.07742 2.09478 1.92419 1.94080 1.94080 1.89496 1.89510 1.86615 2.08197 2.07874 2.12248 2.08895 2.08100 2.11324 2.11443 2.07423 2.09452 2.10815 2.07915 2.09589 2.07809 2.10338 2.10172 0.00003 3.14154 -3.14158 0.00006 0.00011 -3.14143 3.14153 -0.00006 -0.00017 3.14144 -0.00012 3.14143 -3.14154 -0.00001 -0.00012 3.14152 -2.09688 1.04476 2.09650 -1.04504 0.00015 -3.14140 2.08495 -1.05660 -2.08455 1.05709 0.00149 -2.10127 2.10441 -3.14015 1.04028 -1.03723 -3.14158 0.00003 0.00000 -3.14157 3.14158 0.00000 0.00000 -3.14158 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000116 0.003764 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.934723e-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 1 1 1 2 3 3 4 4 4 4 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 5 7 6 5 24 5 6 14 15 8 9 10 16 17 18 11 19 12 20 13 21 13 22 23 1.4307 1.4171 1.4291 1.3189 1.3114 1.0373 1.5401 1.5176 1.106 1.106 1.4983 1.4209 1.4221 1.1019 1.1071 1.1071 1.4115 1.0918 1.409 1.0917 1.4129 1.0963 1.4149 1.0961 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 2 2 5 1 5 5 5 5 6 6 14 1 1 3 2 2 4 1 1 9 6 6 6 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 7 7 6 24 6 14 15 14 15 15 3 4 4 4 8 8 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 112.213 117.6946 130.0924 108.2884 111.9359 102.2806 111.2832 111.276 112.3184 112.3064 107.4203 124.325 104.8725 130.8026 112.3456 121.9575 125.697 120.9627 119.0306 120.0067 110.268 111.2098 111.2113 108.5655 108.5756 106.8919 119.2864 119.056 121.6576 119.6885 119.2214 121.09 121.1691 118.8155 120.0154 120.8028 119.0956 120.1015 119.0465 120.5179 120.4356 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 7 2 2 7 7 2 2 5 5 1 1 24 24 6 6 14 14 15 15 5 5 14 14 15 15 2 2 2 4 4 4 1 1 10 10 1 1 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 5 5 5 5 7 7 7 7 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 6 3 4 3 4 9 10 9 10 4 8 1 4 1 3 1 3 1 3 2 8 2 8 2 8 16 17 18 16 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 0.0004 179.9924 -179.9958 0.0013 0.0135 -179.9894 179.993 -0.0054 -0.0167 179.9848 -0.0021 179.9929 -180.0021 0.0015 -0.0023 179.9946 -120.1274 59.8695 120.1052 -59.8979 0.0028 -179.992 119.4038 -60.591 -119.3839 60.6213 0.1064 -120.3825 120.6089 -179.8993 59.6118 -59.3968 -180.0001 0.0015 -0.0016 -180.0 179.9994 0.0009 0.0009 -179.9976 0.0008 180.0014 179.9992 -0.0002 0.0007 -179.9993 179.9991 -0.0009 0.0008 -179.9998 180.0001 -0.0004 -0.0015 -180.001 -180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384755 0.000000 2.456527 3.583191 0.000000 2.312195 2.359645 2.433338 0.000000 1.387626 2.319087 1.286777 1.509263 0.000000 2.149324 1.299556 3.545466 1.503737 2.305025 0.000000 1.422894 2.406700 3.161596 3.713670 2.531013 3.480853 0.000000 3.595424 2.462800 4.934617 2.612581 3.748362 1.488867 4.842497 0.000000 2.459825 3.702447 3.049483 4.454591 3.008262 4.607707 1.406181 6.050875 0.000000 2.459626 2.792597 4.550113 4.720826 3.781365 4.072897 1.406197 5.189802 2.416052 0.000000 3.738182 4.841971 4.372818 5.836159 4.402348 5.875230 2.435389 7.270940 1.394864 2.789874 0.000000 3.738041 4.187538 5.524966 6.041836 4.962820 5.465924 2.435330 6.571789 2.789664 1.394953 2.415942 0.000000 4.234920 5.035680 5.452813 6.510757 5.212452 6.232213 2.812026 7.493587 2.415808 2.416145 1.394675 1.394959 0.000000 3.046372 3.077939 2.791114 1.091549 2.159503 2.152770 4.390733 2.935848 5.044072 5.406702 6.417279 6.706106 7.137578 0.000000 3.045873 3.078279 2.792598 1.091684 2.159507 2.152867 4.389804 2.936847 5.042875 5.405865 6.416116 6.705164 7.136500 1.807601 0.000000 3.933068 2.596642 5.675539 3.518881 4.419195 2.132754 4.972703 1.093051 6.297965 5.015935 7.394494 6.338361 7.411731 3.901584 3.901145 0.000000 4.166626 3.158499 5.232928 2.888282 4.142298 2.118710 5.445197 1.092974 6.589832 5.857407 7.836467 7.231520 8.114451 2.789597 3.318806 1.782664 0.000000 4.167904 3.160924 5.233291 2.886486 4.142303 2.118726 5.446978 1.093054 6.591097 5.860082 7.838213 7.234377 8.116886 3.314331 2.788717 1.782707 1.781504 0.000000 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0.15353 -0.03540 0.24788 0.50943 0.21818 0.50938 0.21830 0.50993 0.23689 0.51144 0.25739 0.51142 0.25757 0.51152 0.17195 0.51551 0.21104 0.52042 0.24965 0.52061 0.25006 0.52116 0.24989 0.51133 0.24306 -4.0812 0.4326 -0.0047 4.1041 -55.8783 -76.2144 -79.3772 3.5815 0.0014 0.0121 14.6117 -5.7244 -8.8872 3.5815 0.0014 0.0121 -12.8706 11.7081 -0.0015 1.3355 -8.6999 0.0116 -10.0606 -1.2585 -0.0268 0.0142 -2436.1132 -823.7886 -95.9595 21.9753 0.0140 47.6871 0.0359 -0.0006 0.0040 -511.9725 -482.7033 -168.1642 0.0272 -0.0074 3.5932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430686 0.000000 2.413246 3.615580 0.000000 2.345275 2.358963 2.594435 0.000000 1.417097 2.363887 1.311398 1.540075 0.000000 2.229480 1.318896 3.677767 1.517640 2.381037 0.000000 1.429147 2.447421 3.076996 3.759490 2.580547 3.554250 0.000000 3.670601 2.465029 5.118421 2.683631 3.847462 1.498328 4.895463 0.000000 2.480104 3.762638 2.945445 4.535518 3.075751 4.709285 1.420902 6.139888 0.000000 2.457098 2.784276 4.480348 4.730257 3.822262 4.089858 1.422090 5.160414 2.462187 0.000000 3.760091 4.890449 4.293962 5.924568 4.484691 5.968740 2.444082 7.338111 1.411514 2.822569 0.000000 3.746292 4.193118 5.452144 6.073246 5.021339 5.498223 2.447971 6.548826 2.830562 1.409027 2.437112 0.000000 4.266989 5.078843 5.390728 6.590122 5.302585 6.312235 2.838005 7.528470 2.460278 2.455458 1.412881 1.414936 0.000000 3.109533 3.116035 2.975221 1.106031 2.198113 2.191211 4.468906 3.035089 5.151488 5.455004 6.537517 6.776468 7.253346 0.000000 3.109321 3.115800 2.975261 1.106041 2.198031 2.191071 4.468599 3.035098 5.151277 5.454577 6.537240 6.776023 7.252961 1.783003 0.000000 3.976305 2.579515 5.802948 3.575426 4.494259 2.145433 4.980647 1.101855 6.335352 4.933305 7.397902 6.252050 7.378752 3.997950 3.997059 0.000000 4.288039 3.198433 5.492506 3.008377 4.292120 2.161263 5.545831 1.107144 6.733507 5.868364 7.959033 7.248898 8.197521 2.946215 3.443231 1.793507 0.000000 4.288755 3.199661 5.491925 3.007021 4.291737 2.161263 5.547019 1.107120 6.734435 5.870158 7.960264 7.250836 8.199192 3.440730 2.944726 1.793600 1.778708 0.000000 2.700060 4.119138 2.182649 4.287762 2.748338 4.812456 2.172055 6.302945 1.091792 3.444713 2.191353 3.922214 3.456539 4.811760 4.811687 6.676123 6.824089 6.824559 0.000000 2.665155 2.387878 4.985345 4.646105 4.079183 3.685384 2.174849 4.501056 3.445592 1.091701 3.914194 2.183073 3.449502 5.371115 5.370656 4.094931 5.234098 5.236164 4.336457 0.000000 4.640786 5.869255 4.693125 6.652526 5.145700 6.870069 3.432521 8.285288 2.164669 3.918799 1.096256 3.434052 2.178901 7.209919 7.209694 8.412870 8.876402 8.877469 2.513111 5.010389 0.000000 4.620359 4.811172 6.492215 6.886905 5.964015 6.129396 3.437091 7.006569 3.926673 2.165397 3.434189 1.096137 2.181578 7.592606 7.592114 6.548088 7.715104 7.717320 5.018275 2.505886 4.345938 0.000000 5.362372 6.144046 6.397440 7.684093 6.380191 7.393074 3.933402 8.579970 3.452076 3.447647 2.183566 2.184541 1.095397 8.337680 8.337276 8.378498 9.250801 9.252577 4.363905 4.356368 2.517522 2.519584 0.000000 3.284465 4.306136 1.037330 2.712928 1.952483 4.072211 4.096774 5.389501 3.956607 5.485967 5.271724 6.487455 6.411814 2.853995 2.854175 6.213629 5.646207 5.645023 3.106506 5.924838 5.576752 7.522424 7.403083 0.000000 1.6976048 0.5171808 0.3984102 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= 149 149 149 149 149 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 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= 5050 NPrTT= 25957 LenC2= 4726 LenP2D= 16385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.18D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -550.858775174290 -550.841764919786 0.017010254504 -551.067826578456 -0.226061658669 -551.087580718093 -0.019754139637 -551.126378460970 -0.038797742877 -551.129972093219 -0.003593632249 -551.130312973069 -0.000340879850 -551.130343428415 -0.000030455347 -551.130348300968 -0.000004872553 -551.130377866528 -0.000029565559 -551.130377867989 -0.000000001462 -551.130378061853 -0.000000193864 -551.130378109565 -0.000000047712 -551.130378119180 -0.000000009616 -551.130378120117 -0.000000000937 -551.130378120155 -0.000000000038 -551.130378120169 -0.000000000014 -551.130378120 17 5.491916114377e+02 -2.759911239967e+03 9.206429875027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60567524e+00 1.70186731e-01 -1.84197889e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045600362 -0.017084693 0.000031682 -0.004041526 0.018534923 -0.000133437 0.039861081 -0.021902686 -0.000017206 0.006427077 0.023696048 -0.000159460 -0.032264629 -0.005682031 0.000084297 -0.035257431 0.011161954 0.000105535 -0.002370617 -0.003764431 0.000017186 0.010393606 0.003268435 -0.000087784 -0.001474491 -0.016487896 0.000001584 -0.008575952 0.015668287 0.000017229 0.002859333 0.000217479 -0.000030500 0.001395269 0.002455171 0.000001175 0.017599725 0.001388065 0.000009483 -0.006801659 -0.004664644 0.003826876 -0.006769671 -0.004645263 -0.003776949 -0.000097432 0.006232950 0.000007850 -0.007886972 0.000396116 0.005152916 -0.007861292 0.000388793 -0.005072766 -0.010879080 -0.003740968 0.000017755 -0.006909201 0.000214613 0.000004494 0.002346647 -0.005727066 -0.000003051 0.001429581 0.006207676 -0.000003053 0.007029816 0.000849588 0.000005760 -0.003752543 -0.006980419 0.000000384 0.045600362 0.011579942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.146390712189 -551.146468253852 -0.000077541664 -551.146451519095 0.000016734757 -551.146471754752 -0.000020235656 -551.146464910415 0.000006844336 -551.146464906039 0.000000004377 -551.146465105467 -0.000000199428 -551.146465147345 -0.000000041878 -551.146465172272 -0.000000024927 -551.146465173049 -0.000000000777 -551.146465173138 -0.000000000089 -551.146465173146 -0.000000000009 -551.146465173 12 5.484198172725e+02 -2.742140592355e+03 9.123427869929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.067811 -14.042715 -13.981699 -9.989199 -9.959283 -9.942228 -9.935725 -9.914207 -9.894861 -9.893083 -9.890993 -9.890837 -9.885296 -0.963222 -0.834709 -0.799006 -0.750550 -0.701227 -0.684538 -0.662363 -0.645484 -0.580761 -0.549033 -0.519019 -0.490626 -0.469427 -0.444886 -0.438914 -0.429831 -0.406032 -0.391488 -0.382787 -0.373562 -0.370171 -0.369568 -0.359347 -0.355658 -0.308744 -0.306825 -0.290972 -0.288816 -0.251691 -0.235882 -0.212677 -0.211935 -0.175833 -0.062994 -0.038032 -0.022402 0.016098 0.046004 0.073515 0.092423 0.106080 0.117000 0.120493 0.127429 0.137650 0.145145 0.154033 0.155160 0.159101 0.172700 0.185595 0.189406 0.190315 0.204364 0.220586 0.227502 0.238857 0.248828 0.254291 0.271419 0.275712 0.289084 0.293936 0.298788 0.301725 0.333872 0.335076 0.342798 0.346111 0.357470 0.369062 0.370226 0.383785 0.396923 0.401077 0.407493 0.408541 0.421756 0.435544 0.443294 0.445997 0.465789 0.479151 0.487514 0.492031 0.500778 0.508616 0.553889 0.578239 0.596120 0.602157 0.617069 0.635688 0.647200 0.656272 0.674739 0.677276 0.695477 0.743318 0.775433 0.837354 0.847481 0.872576 0.905169 0.909220 0.927313 0.938489 0.982205 1.007301 1.009710 1.041549 1.047747 1.079589 1.080984 1.082042 1.122834 1.153674 1.245959 1.266429 1.315573 1.318737 1.397174 1.416614 1.448729 1.506733 1.537697 22.300770 22.403403 22.474248 22.573183 22.575583 22.614998 22.635462 22.648837 22.697998 22.787355 31.485484 31.504417 31.547553 22.045186 22.046664 22.047317 15.957460 15.955046 15.956764 15.954548 15.955908 15.955966 15.955822 15.954527 15.956237 15.954228 1.890444 1.976752 1.788373 1.601960 1.773247 1.509155 1.604261 1.655627 1.569387 1.585628 1.606470 1.417170 1.452429 0.981455 1.411447 1.249065 1.454701 1.386806 0.995700 1.463550 1.350928 1.239393 1.236471 1.211987 1.424307 1.057509 1.370672 1.415751 1.939567 1.344424 1.133248 1.844282 1.572069 1.711368 1.601182 1.400240 1.917554 1.555109 1.201930 1.506517 1.461920 1.150103 1.783018 1.799715 1.441039 1.142286 1.475828 1.017905 1.466494 1.392153 1.392102 1.064397 1.627472 1.620709 1.520837 1.179261 1.186294 1.159101 1.719085 1.303008 1.459103 1.483573 1.658647 1.311274 1.524821 1.320457 1.642295 1.831786 1.337015 1.721894 1.397512 1.911242 1.524472 1.298399 1.904599 1.532632 2.219808 1.742519 2.143064 2.540137 2.355905 1.444851 1.962611 1.526476 2.121912 3.073504 2.737266 2.585436 2.019085 2.374019 2.171734 1.974363 2.998760 2.213582 2.401317 2.198416 2.153722 2.313224 2.720722 2.447693 2.561589 2.961936 2.763232 3.024583 2.843464 2.945884 2.964778 2.839347 2.887398 2.806669 2.819487 2.523026 2.896088 2.995624 2.608790 2.666194 2.604900 2.604410 2.703130 2.908201 2.749193 3.315911 3.647876 3.434133 3.401171 3.635469 57.410684 57.419685 57.406183 57.407426 57.407703 57.394023 57.376856 57.391990 57.396703 57.381553 80.089131 80.053666 80.062830 5.484198172725D+02 PT640.400S 2017-06-11T19:04:51.000+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 N N N C C C C C C C C C C H H H H H H H H H H H -0.245230 -0.008307 -0.308741 -0.679927 0.070937 0.191982 0.409502 -0.753085 -0.353963 -0.403649 -0.239736 -0.213356 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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 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 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 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 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 1.15923 0.83096 0.82793 0.74639 0.96899 0.91068 1.17766 0.12917 0.08751 0.42916 1.16004 0.82995 0.91213 0.80801 0.94770 1.01016 0.87192 0.01762 0.19318 0.28626 1.15977 0.83040 0.88186 0.79717 1.10453 0.91480 0.90712 0.29292 0.10354 0.35783 1.17420 0.81416 0.72372 0.68787 0.89434 0.87920 0.93752 0.16057 0.10136 0.26099 1.17449 0.81419 0.77836 0.26678 0.86036 0.87387 0.78607 0.14595 0.00919 0.18902 1.17441 0.81418 0.77323 0.33558 0.88414 0.89180 0.77462 -0.05651 -0.00461 0.18505 1.17439 0.81410 0.76649 0.30603 0.79511 0.96120 0.81838 -0.07809 -0.14906 0.20910 1.17418 0.81436 0.72495 0.71212 0.90398 0.91110 0.92647 0.19563 0.19105 0.20631 1.17435 0.81408 0.75185 0.55537 0.91596 0.95112 0.75993 0.00098 0.18106 0.24071 1.17435 0.81410 0.75041 0.54551 0.93349 0.91917 0.77318 0.06665 0.16533 0.24716 1.17442 0.81412 0.75457 0.53436 0.92264 0.92896 0.75192 0.03713 0.05830 0.25223 1.17442 0.81414 0.75453 0.52614 0.91541 0.93412 0.75446 -0.01902 0.09883 0.25217 1.17440 0.81419 0.75380 0.52769 0.93417 0.90849 0.76534 0.14608 -0.02407 0.25410 0.50304 0.23230 0.50303 0.23230 0.50570 0.23869 0.50565 0.26247 0.50567 0.26253 0.50411 0.16919 0.51207 0.21190 0.51629 0.26243 0.51647 0.26204 0.51630 0.25968 0.50412 0.25474 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 N N N C C C C C C C C C C H H H H H H H H H H H -0.267685 -0.036979 -0.349935 -0.633933 0.101734 0.228109 0.382352 -0.760150 -0.345414 -0.389332 -0.228650 -0.205206 -0.254192 0.264666 0.264663 0.255619 0.231878 0.231802 0.326696 0.276029 0.221285 0.221481 0.224021 0.241140 0.00000 -1.77716830e+00 5.36306201e-02 -1.38787625e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5171 0.1363 -0.0004 4.5192 -55.6442 -73.7792 -80.2197 3.4316 0.0013 0.0011 14.2368 -3.8982 -10.3387 3.4316 0.0013 0.0011 -18.8750 5.4204 0.0123 -3.6702 -3.8624 0.0016 -10.0174 -0.3048 0.0007 -0.0061 -2435.5687 -821.3518 -97.6925 21.1710 -0.0185 66.4517 -0.0577 -0.0507 -0.0508 -521.3910 -491.8126 -175.1658 0.0091 -0.0037 7.9660 0 -551.1464652 9.11E-9 1.764E-4 10.5847277,-2.8981821,-7.6865456,2.551298,0.0009336,0.0007863 C01 [X(C10H11N3)] -1.7771683 0.0536306 -0.0001388 @ 0.000195574 0.000162451 -0.000004728 0.000239498 0.000353891 -0.000007545 -0.000499014 -0.000017435 -0.000001534 0.000773405 -0.000068023 -0.000012567 0.000113352 0.000000515 0.000012046 -0.000176594 -0.000534927 0.000006734 -0.000527986 0.000001445 0.000003409 -0.000136776 0.000166074 0.000008104 -0.000294215 0.000177689 -0.000001738 -0.000129024 -0.000280168 0.000001888 0.000076605 -0.000310614 -0.000001388 0.000044720 0.000209338 -0.000000624 -0.000021227 0.000036628 0.000000987 -0.000086399 0.000000013 0.000000874 -0.000090158 -0.000004989 0.000003924 0.000033783 0.000000522 0.000000459 0.000087660 -0.000009529 -0.000030869 0.000091117 -0.000004600 0.000024251 0.000083255 -0.000107868 -0.000000233 -0.000037684 0.000096392 -0.000000701 -0.000003355 0.000069087 0.000000545 0.000037870 -0.000062685 -0.000000484 0.000037432 0.000016417 0.000000260 0.000188159 0.000110376 -0.000001069 162.12709999999998 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000080812 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26963.inp" -scrdir="/scratch/" chk=000080812-Freq.chk nprocshared=8 mem=31GB #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 000080812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000718 0.000172 0.003882 0.001197 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.905726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.2315123566 152 356 152 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 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 0 162.12709999999998 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430686 0.000000 2.413246 3.615581 0.000000 2.345276 2.358964 2.594436 0.000000 1.417096 2.363887 1.311399 1.540075 0.000000 2.229480 1.318896 3.677768 1.517641 2.381037 0.000000 1.429148 2.447421 3.076996 3.759490 2.580547 3.554250 0.000000 3.670600 2.465029 5.118422 2.683631 3.847461 1.498327 4.895463 0.000000 2.480104 3.762637 2.945444 4.535518 3.075750 4.709285 1.420903 6.139887 0.000000 2.457099 2.784276 4.480349 4.730259 3.822263 4.089858 1.422090 5.160414 2.462187 0.000000 3.760091 4.890448 4.293961 5.924568 4.484690 5.968740 2.444082 7.338110 1.411514 2.822569 0.000000 3.746292 4.193117 5.452144 6.073246 5.021339 5.498223 2.447971 6.548825 2.830562 1.409026 2.437112 0.000000 4.266989 5.078842 5.390727 6.590122 5.302585 6.312234 2.838005 7.528470 2.460278 2.455457 1.412881 1.414936 0.000000 3.109533 3.116035 2.975221 1.106031 2.198113 2.191212 4.468906 3.035089 5.151487 5.455004 6.537517 6.776468 7.253346 0.000000 3.109322 3.115800 2.975261 1.106041 2.198031 2.191072 4.468599 3.035098 5.151277 5.454578 6.537239 6.776023 7.252961 1.783003 0.000000 3.976304 2.579515 5.802949 3.575426 4.494259 2.145432 4.980647 1.101855 6.335352 4.933305 7.397902 6.252050 7.378752 3.997950 3.997059 0.000000 4.288039 3.198434 5.492507 3.008377 4.292120 2.161263 5.545831 1.107145 6.733506 5.868364 7.959032 7.248898 8.197520 2.946215 3.443232 1.793507 0.000000 4.288754 3.199661 5.491926 3.007021 4.291736 2.161262 5.547018 1.107119 6.734435 5.870158 7.960263 7.250836 8.199191 3.440730 2.944726 1.793599 1.778709 0.000000 2.700061 4.119137 2.182649 4.287763 2.748338 4.812456 2.172055 6.302944 1.091791 3.444713 2.191352 3.922213 3.456538 4.811760 4.811688 6.676123 6.824089 6.824559 0.000000 2.665155 2.387878 4.985345 4.646105 4.079182 3.685384 2.174848 4.501055 3.445591 1.091701 3.914194 2.183073 3.449502 5.371115 5.370656 4.094931 5.234098 5.236163 4.336456 0.000000 4.640785 5.869254 4.693125 6.652525 5.145699 6.870068 3.432520 8.285287 2.164669 3.918798 1.096255 3.434052 2.178901 7.209919 7.209693 8.412869 8.876402 8.877468 2.513110 5.010388 0.000000 4.620359 4.811172 6.492215 6.886905 5.964015 6.129396 3.437091 7.006569 3.926673 2.165396 3.434189 1.096137 2.181578 7.592605 7.592114 6.548088 7.715104 7.717319 5.018274 2.505886 4.345937 0.000000 5.362373 6.144046 6.397440 7.684094 6.380191 7.393074 3.933402 8.579970 3.452077 3.447647 2.183567 2.184541 1.095397 8.337680 8.337277 8.378498 9.250802 9.252577 4.363905 4.356368 2.517522 2.519584 0.000000 3.284465 4.306137 1.037330 2.712928 1.952483 4.072212 4.096775 5.389500 3.956607 5.485968 5.271724 6.487456 6.411814 2.853995 2.854174 6.213629 5.646207 5.645023 3.106507 5.924838 5.576752 7.522424 7.403083 0.000000 C10H11N3 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 0 162.12709999999998 AuxInfo=1/0/N:8,13,11,12,9,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2/rA:24NN2N2CC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s3s4;s2s4;s1;s6;s7;s7;s9;s10;s11s12;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6976045 0.5171809 0.3984102 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= 5050 NPrTT= 25957 LenC2= 4726 LenP2D= 16385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.18D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -550.892910642661 -550.862038529127 0.030872113534 -551.081175153032 -0.219136623905 -551.101267064514 -0.020091911482 -551.142356843290 -0.041089778776 -551.146021433855 -0.003664590566 -551.146422021464 -0.000400587608 -551.146462255894 -0.000040234430 -551.146471079505 -0.000008823612 -551.146453814974 0.000017264532 -551.146453781266 0.000000033708 -551.146453987362 -0.000000206097 -551.146454020848 -0.000000033485 -551.146454032862 -0.000000012014 -551.146454034191 -0.000000001329 -551.146454034231 -0.000000000041 -551.146454034240 -0.000000000009 -551.146454034 17 5.484198469188e+02 -2.742140553643e+03 9.123427403331e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 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= 6.50D-15 1.33D-09 XBig12= 4.21D+02 1.30D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 1.06D+02 2.69D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 4.29D-01 1.12D-01. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 2.16D-04 1.49D-03. 51 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.88D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 3.05D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 6.52D-16 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.542 2.974 140.183 -0.002 -0.011 59.426 351.388 4.942 294.586 -0.005 -0.024 92.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.500S 2017-06-11T19:06:32.000+02:00 -14.06781 -14.04271 -13.98170 -9.98920 -9.95928 -9.94223 -9.93573 -9.91421 -9.89486 -9.89309 -9.89099 -9.89084 -9.88530 -0.96322 -0.83471 -0.79901 -0.75055 -0.70123 -0.68454 -0.66236 -0.64548 -0.58076 -0.54903 -0.51902 -0.49063 -0.46943 -0.44489 -0.43891 -0.42983 -0.40603 -0.39149 -0.38279 -0.37356 -0.37017 -0.36957 -0.35935 -0.35566 -0.30874 -0.30683 -0.29097 -0.28882 -0.25169 -0.23588 -0.21268 -0.21193 -0.17583 -0.06299 -0.03803 -0.02240 0.01610 0.04600 0.07351 0.09242 0.10607 0.11700 0.12049 0.12743 0.13765 0.14514 0.15403 0.15516 0.15910 0.17270 0.18559 0.18941 0.19032 0.20436 0.22059 0.22750 0.23885 0.24883 0.25429 0.27141 0.27572 0.28909 0.29394 0.29876 0.30172 0.33388 0.33509 0.34280 0.34610 0.35746 0.36906 0.37023 0.38379 0.39693 0.40107 0.40748 0.40854 0.42174 0.43555 0.44330 0.44601 0.46579 0.47915 0.48751 0.49203 0.50078 0.50862 0.55389 0.57824 0.59613 0.60216 0.61707 0.63569 0.64721 0.65629 0.67475 0.67728 0.69548 0.74332 0.77544 0.83735 0.84749 0.87257 0.90517 0.90922 0.92731 0.93849 0.98220 1.00729 1.00969 1.04154 1.04775 1.07958 1.08098 1.08204 1.12283 1.15366 1.24595 1.26643 1.31558 1.31873 1.39717 1.41662 1.44873 1.50674 1.53770 22.30077 22.40340 22.47425 22.57318 22.57558 22.61500 22.63546 22.64884 22.69800 22.78735 31.48548 31.50442 31.54755 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 N N N C C C C C C C C C C H H H H H H H H H H H -0.267714 -0.036980 -0.349972 -0.633929 0.101798 0.228113 0.382361 -0.760144 -0.345489 -0.389242 -0.228645 -0.205220 -0.254190 0.264666 0.264663 0.255616 0.231877 0.231801 0.326708 0.276002 0.221283 0.221482 0.224019 0.241137 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 N C C C C C C C C C C -0.267714 -0.036980 -0.108836 -0.104601 0.101798 0.228113 0.382361 -0.040850 -0.018781 -0.113240 -0.007362 0.016262 -0.030171 0.00000 1.77797389e+00 -3.08035962e-03 -1.39677556e-04 1.98542478e+02 2.97385986e+00 1.40183165e+02 -1.96510140e-03 -1.14885020e-02 5.94263500e+01 -9.3252 -8.1687 -0.0003 0.0004 0.0007 6.2753 54.8322 84.6695 129.6674 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 54.7767 84.6487 129.6591 147.0773 151.2930 226.8433 279.1694 330.7641 337.7545 364.4372 413.3448 438.3874 507.2791 536.3095 570.3169 572.3399 615.1093 663.1523 702.9154 767.5759 768.7440 781.9970 858.6273 891.3656 901.6918 930.8228 932.7947 979.0531 985.2513 988.0628 1005.8516 1028.8921 1033.8278 1052.5547 1055.3324 1100.6177 1135.6349 1169.9613 1185.6992 1194.4984 1221.6716 1322.8539 1325.4395 1372.6813 1383.8498 1402.1519 1417.9008 1447.1838 1456.9196 1458.1360 1487.9762 1581.1478 1598.0201 1611.5346 1619.6528 2972.4107 3001.7495 3043.7763 3054.3033 3106.9697 3124.2037 3134.9359 3157.8096 3175.7240 3189.7186 3366.9909 3.8742 3.6207 3.0068 1.0925 3.9415 3.8667 3.5075 3.9332 4.9189 5.1027 3.0146 2.3798 3.2960 3.3927 5.5539 4.4100 6.4100 6.5741 2.0996 1.5589 5.5807 1.2189 1.2486 3.5034 1.7967 4.6097 1.4100 2.3198 5.4342 1.3307 1.2912 2.0877 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