Gaussian 09 GINC-KIMIK2030 CBGUSER 000238690 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.13541279999987 0 1 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27227.inp" -scrdir="/scratch/" chk=000238690.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238690 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 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 18 9 10 11 12 13 23 24 14 25 26 8 9 11 10 12 15 16 17 18 15 17 16 18 19 20 21 22 1.3301 1.3301 1.3301 1.3301 1.3863 1.0021 1.0021 1.3863 1.0021 1.0021 1.4603 1.4073 1.4073 1.4073 1.4073 1.3903 1.3903 1.3903 1.3903 1.4173 1.4173 1.4173 1.4173 1.0858 1.0858 1.0858 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 14 14 25 8 8 9 7 7 10 1 1 7 2 2 8 3 3 7 4 4 8 5 5 15 6 6 16 9 9 13 10 10 14 11 11 13 12 12 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 25 26 26 9 11 11 10 12 12 7 15 15 8 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 121.3085 121.3086 117.3803 121.3091 121.3089 117.3806 122.3899 122.3898 115.2203 122.3903 122.3895 115.2202 118.2071 117.7145 124.0784 118.2074 117.7145 124.0781 118.2071 117.7148 124.078 118.2068 117.7148 124.0784 119.8489 119.8485 120.3025 119.8491 119.8485 120.3025 118.1603 120.895 120.9448 118.1606 120.8945 120.945 118.1605 120.895 120.9445 118.1603 120.8954 120.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 23 23 24 24 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 3 3 7 7 4 4 8 8 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 14 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 17 15 17 16 18 16 18 10 12 10 12 1 15 1 15 3 17 3 17 2 16 2 16 4 18 4 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 22 179.7242 -0.3239 0.3228 -179.7254 -179.7905 0.2475 -0.2481 179.79 89.9914 -90.0088 -90.008 89.9917 -0.0011 179.9946 179.9984 -0.0058 0.001 -179.9941 -179.9985 0.0064 -0.0009 -179.9949 179.9993 0.0054 0.0006 179.9954 -179.9997 -0.0048 -179.9967 -0.0141 0.0075 179.9901 179.9978 0.0104 -0.0082 -179.9956 179.9963 0.0141 -0.0086 -179.9907 -179.998 -0.0098 0.0071 179.9953 179.9423 -0.0403 -0.0093 -179.9919 -179.9418 0.0403 0.0098 179.9919 -179.9516 0.0357 0.0102 179.9975 179.9521 -0.0361 -0.0097 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6847 LenP2D= 22989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01291 0.01754 0.01754 0.01863 0.01863 0.01871 0.01874 0.01874 0.01874 0.01917 0.01917 0.02003 0.02003 0.02020 0.02020 0.02070 0.02070 0.02085 0.02085 0.02124 0.02124 0.02128 0.02128 0.15697 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.18348 0.23481 0.23531 0.23531 0.23680 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25033 0.35136 0.35298 0.35298 0.35298 0.35752 0.39951 0.40330 0.41086 0.41086 0.42435 0.43671 0.43671 0.43828 0.44852 0.45702 0.45702 0.47264 0.47314 0.47314 0.47314 0.47483 0.47925 0.47975 0.51057 0.59478 0.59479 0.59479 RFO step: Lambda=-5.26349189D-06. 1 2 0.00044587 0.00000057 0.00000033 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65993 2.65992 2.65992 2.65993 2.62985 1.91915 1.91915 2.62985 1.91915 1.91915 2.81250 2.66940 2.66940 2.66940 2.66940 2.64458 2.64458 2.64458 2.64458 2.69231 2.69231 2.69231 2.69231 2.06772 2.06772 2.06772 2.06772 2.10887 2.10887 2.06544 2.10887 2.10887 2.06544 2.14766 2.14766 1.98787 2.14766 2.14766 1.98787 2.05442 2.05030 2.17847 2.05442 2.05030 2.17846 2.05442 2.05030 2.17846 2.05442 2.05030 2.17847 2.10377 2.10377 2.07565 2.10377 2.10377 2.07565 2.07296 2.08664 2.12359 2.07296 2.08664 2.12359 2.07296 2.08664 2.12359 2.07296 2.08664 2.12359 3.14096 -0.00076 0.00077 -3.14095 -3.14111 0.00058 -0.00059 3.14110 1.57047 -1.57112 -1.57111 1.57048 0.00000 3.14158 3.14159 -0.00002 0.00002 -3.14158 -3.14157 0.00002 0.00001 -3.14157 -3.14158 0.00003 -0.00001 3.14157 3.14158 -0.00002 3.14158 -0.00006 0.00000 3.14155 -3.14158 0.00005 0.00000 -3.14155 3.14159 0.00005 0.00000 -3.14154 3.14158 -0.00005 -0.00001 3.14155 3.14149 -0.00006 0.00002 -3.14153 -3.14149 0.00005 -0.00002 3.14152 -3.14152 0.00003 -0.00003 3.14152 3.14153 -0.00003 0.00003 -3.14152 -0.00013 -0.00012 -0.00012 -0.00013 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00107 0.00007 0.00007 0.00007 0.00007 -0.00020 -0.00020 -0.00020 -0.00020 0.00003 0.00003 0.00003 0.00003 -0.00016 -0.00016 -0.00016 -0.00016 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00012 0.00019 0.00019 -0.00037 0.00019 0.00019 -0.00037 -0.00010 -0.00020 0.00029 -0.00010 -0.00020 0.00029 -0.00010 -0.00020 0.00029 -0.00010 -0.00020 0.00029 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00014 0.00012 0.00001 -0.00014 0.00012 0.00001 -0.00014 0.00012 0.00001 -0.00014 0.00012 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 0.00134 0.00134 0.00134 -0.00020 -0.00027 -0.00027 -0.00020 -0.00027 -0.00027 -0.00106 -0.00028 -0.00028 -0.00028 -0.00028 -0.00037 -0.00037 -0.00037 -0.00037 0.00012 0.00012 0.00012 0.00012 -0.00029 -0.00029 -0.00029 -0.00029 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00052 0.00052 -0.00104 0.00052 0.00052 -0.00104 -0.00024 -0.00068 0.00092 -0.00024 -0.00068 0.00092 -0.00024 -0.00068 0.00092 -0.00024 -0.00068 0.00092 0.00005 0.00005 -0.00009 0.00005 0.00005 -0.00009 -0.00035 -0.00003 0.00038 -0.00035 -0.00003 0.00038 -0.00035 -0.00003 0.00038 -0.00035 -0.00003 0.00038 0.00024 0.00024 -0.00024 -0.00024 -0.00019 -0.00018 0.00018 0.00019 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00097 -0.00096 -0.00096 -0.00097 -0.00019 -0.00007 -0.00007 -0.00019 -0.00007 -0.00007 -0.00219 0.00046 0.00046 0.00046 0.00046 -0.00011 -0.00011 -0.00011 -0.00011 0.00004 0.00004 0.00004 0.00004 -0.00023 -0.00023 -0.00023 -0.00023 0.00039 0.00039 -0.00077 0.00039 0.00039 -0.00077 0.00043 0.00043 -0.00086 0.00043 0.00043 -0.00086 -0.00028 -0.00033 0.00061 -0.00028 -0.00033 0.00061 -0.00028 -0.00033 0.00061 -0.00028 -0.00033 0.00061 -0.00014 -0.00014 0.00028 -0.00014 -0.00014 0.00028 -0.00032 0.00063 -0.00031 -0.00032 0.00063 -0.00031 -0.00032 0.00063 -0.00031 -0.00032 0.00063 -0.00031 0.00009 0.00021 -0.00021 -0.00009 -0.00006 -0.00016 0.00017 0.00006 -0.00009 -0.00007 -0.00011 -0.00009 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00003 0.00006 0.00005 -0.00006 -0.00007 -0.00007 -0.00005 0.00006 0.00007 -0.00004 -0.00003 0.00006 0.00007 0.00004 0.00003 -0.00006 -0.00007 0.00037 0.00038 0.00038 0.00037 -0.00039 -0.00034 -0.00034 -0.00039 -0.00034 -0.00034 -0.00326 0.00018 0.00018 0.00018 0.00018 -0.00048 -0.00048 -0.00048 -0.00048 0.00015 0.00015 0.00015 0.00015 -0.00051 -0.00051 -0.00051 -0.00051 0.00039 0.00039 -0.00078 0.00039 0.00039 -0.00078 0.00095 0.00095 -0.00191 0.00095 0.00095 -0.00191 -0.00051 -0.00101 0.00153 -0.00052 -0.00101 0.00153 -0.00052 -0.00101 0.00153 -0.00051 -0.00101 0.00153 -0.00010 -0.00010 0.00019 -0.00010 -0.00010 0.00019 -0.00067 0.00060 0.00007 -0.00067 0.00060 0.00007 -0.00067 0.00060 0.00007 -0.00067 0.00060 0.00007 0.00033 0.00045 -0.00045 -0.00033 -0.00025 -0.00035 0.00035 0.00025 -0.00011 -0.00009 -0.00011 -0.00010 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00007 0.00005 -0.00004 -0.00007 -0.00008 -0.00005 0.00004 0.00007 -0.00005 -0.00003 0.00005 0.00006 0.00005 0.00003 -0.00005 -0.00007 2.66030 2.66030 2.66030 2.66030 2.62947 1.91881 1.91881 2.62947 1.91881 1.91881 2.80924 2.66957 2.66957 2.66957 2.66957 2.64410 2.64410 2.64410 2.64410 2.69247 2.69247 2.69247 2.69247 2.06721 2.06721 2.06721 2.06721 2.10927 2.10927 2.06465 2.10927 2.10926 2.06465 2.14861 2.14861 1.98597 2.14861 2.14861 1.98597 2.05390 2.04929 2.17999 2.05391 2.04929 2.17999 2.05391 2.04929 2.17999 2.05390 2.04929 2.17999 2.10367 2.10367 2.07584 2.10367 2.10367 2.07584 2.07229 2.08724 2.12366 2.07229 2.08724 2.12365 2.07229 2.08724 2.12365 2.07229 2.08724 2.12366 3.14129 -0.00031 0.00032 -3.14127 -3.14135 0.00024 -0.00025 3.14134 1.57037 -1.57121 -1.57123 1.57038 0.00002 3.14158 -3.14157 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 3.14158 -0.00003 0.00002 3.14159 3.14159 0.00002 -0.00001 -3.14158 3.14158 0.00001 -0.00001 -3.14158 -3.14159 -0.00002 0.00000 3.14158 3.14156 -0.00001 -0.00002 3.14159 -3.14157 0.00000 0.00002 3.14159 -3.14157 -0.00001 0.00002 3.14159 3.14158 0.00000 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001069 0.000147 0.001629 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.173473e-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 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 18 9 10 11 12 13 23 24 14 25 26 8 9 11 10 12 15 16 17 18 15 17 16 18 19 20 21 22 1.4076 1.4076 1.4076 1.4076 1.3917 1.0156 1.0156 1.3917 1.0156 1.0156 1.4883 1.4126 1.4126 1.4126 1.4126 1.3995 1.3995 1.3995 1.3995 1.4247 1.4247 1.4247 1.4247 1.0942 1.0942 1.0942 1.0942 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 13 13 23 14 14 25 8 8 9 7 7 10 1 1 7 2 2 8 3 3 7 4 4 8 5 5 15 6 6 16 9 9 13 10 10 14 11 11 13 12 12 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 25 26 26 9 11 11 10 12 12 7 15 15 8 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 120.8296 120.8296 118.3408 120.8296 120.8295 118.3408 123.0516 123.0518 113.8966 123.0517 123.0516 113.8966 117.7096 117.4736 124.8169 117.7096 117.4736 124.8167 117.7096 117.4736 124.8168 117.7095 117.4736 124.8169 120.537 120.537 118.9261 120.537 120.537 118.9261 118.7718 119.5557 121.6726 118.7719 119.5556 121.6725 118.7719 119.5556 121.6725 118.7718 119.5557 121.6726 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 24 24 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 3 3 7 7 4 4 8 8 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 15 17 15 17 16 18 16 18 10 12 10 12 1 15 1 15 3 17 3 17 2 16 2 16 4 18 4 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 179.9636 -0.0436 0.0442 -179.963 -179.9722 0.0335 -0.0341 179.9716 89.9816 -90.0185 -90.0182 89.9817 -0.0002 179.9992 -180.0004 -0.001 0.0011 -179.9992 -179.9988 0.001 0.0004 -179.9986 180.0005 0.0015 -0.0008 179.9989 -180.0009 -0.0012 179.9993 -0.0032 0.0 179.9975 180.0009 0.0031 -0.0001 -179.9978 179.9999 0.0028 0.0002 -179.997 -180.0007 -0.0029 -0.0004 179.9974 179.9941 -0.0034 0.0012 180.0037 -179.9942 0.0029 -0.0013 179.9958 -179.9961 0.0016 -0.0017 179.996 179.9963 -0.0014 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711881 0.000000 4.694215 3.712337 0.000000 3.712346 4.694215 3.711917 0.000000 4.754171 6.253130 4.754168 6.253874 0.000000 6.253832 4.754169 6.253172 4.754169 9.930717 0.000000 2.349271 2.818871 2.349273 2.818848 4.235216 5.695501 0.000000 2.818859 2.349272 2.818861 2.349272 5.695501 4.235216 1.460285 0.000000 1.330116 3.504174 3.595236 3.504390 3.678600 6.558065 1.407264 2.512860 0.000000 3.504162 1.330113 3.504395 3.595237 6.557724 3.678603 2.512866 1.407265 3.410670 0.000000 3.595240 3.504420 1.330113 3.504162 3.678599 6.557748 1.407269 2.512864 2.376655 3.410793 0.000000 3.504414 3.595238 3.504177 1.330116 6.558090 3.678596 2.512859 1.407269 3.410788 2.376655 3.410667 0.000000 3.614020 4.995803 3.614022 4.995707 1.386262 8.544456 2.848955 4.309240 2.408655 5.200685 2.408658 5.200645 0.000000 4.995738 3.614018 4.995773 3.614025 8.544457 1.386260 4.309241 2.848956 5.200656 2.408658 5.200675 2.408656 7.158196 0.000000 2.328569 4.554589 4.118658 4.554637 2.426160 7.934984 2.471020 3.807722 1.390308 4.681073 2.788578 4.681103 1.417305 6.568829 0.000000 4.554464 2.328568 4.554755 4.118656 7.934693 2.426158 3.807725 2.471019 4.681017 1.390310 4.681163 2.788572 6.568853 1.417303 6.004520 0.000000 4.118656 4.554787 2.328567 4.554446 2.426157 7.934709 2.471019 3.807721 2.788572 4.681165 1.390306 4.681005 1.417308 6.568841 2.458580 6.004636 0.000000 4.554667 4.118657 4.554573 2.328568 7.935001 2.426159 3.807717 2.471020 4.681105 2.788577 4.681061 1.390303 6.568816 1.417312 6.004542 2.458580 6.004500 0.000000 2.578179 5.308281 5.204457 5.308593 2.679366 8.647649 3.447707 4.671930 2.159236 5.480762 3.874358 5.480920 2.184147 7.314140 1.085836 6.756700 3.447331 6.756832 0.000000 5.308278 2.578172 5.308582 5.204457 8.647172 2.679369 4.671933 3.447704 5.480766 2.159233 5.480916 3.874353 7.314174 2.184147 6.756774 1.085837 6.756900 3.447334 7.470861 0.000000 5.204457 5.308586 2.578181 5.308308 2.679357 8.647208 3.447709 4.671933 3.874354 5.480905 2.159235 5.480777 2.184148 7.314163 3.447330 6.756887 1.085837 6.756771 4.354159 7.471068 0.000000 5.308593 5.204457 5.308315 2.578188 8.647684 2.679355 4.671930 3.447711 5.480906 3.874358 5.480772 2.159237 7.314126 2.184148 6.756817 3.447328 6.756698 1.085836 7.471081 4.354160 7.470894 0.000000 5.650810 6.794308 4.888072 6.792090 1.002140 10.486417 4.832431 6.274948 4.494127 7.122857 4.015892 7.121794 2.090411 9.105564 3.342765 8.493446 2.638939 8.492517 3.679400 9.193069 2.466146 9.191561 0.000000 4.888082 6.794214 5.650809 6.792189 1.002140 10.486566 4.832436 6.274954 4.015900 7.122817 4.494130 7.121846 2.090412 9.105563 2.638946 8.493392 3.342764 8.492545 2.466161 9.193005 3.679392 9.191631 1.712395 0.000000 6.792493 5.650811 6.793917 4.888079 10.486575 1.002138 6.274951 4.832435 7.121984 4.494134 7.122673 4.015894 9.105555 2.090414 8.492666 3.342766 8.493260 2.638944 9.191833 3.679405 9.192809 2.466147 11.038772 11.038460 0.000000 6.792398 4.888082 6.794008 5.650814 10.486416 1.002139 6.274958 4.832439 7.121946 4.015905 7.122725 4.494130 9.105577 2.090413 8.492658 2.638947 8.493331 3.342769 9.191767 2.466166 9.192874 3.679392 11.039274 11.038917 1.712396 0.000000 0.8698106 0.2497198 0.2497090 -14.01352 -9.98621 -9.98621 -9.98621 -9.98619 -9.96277 -9.96276 -9.91102 -9.91082 -9.90031 -9.90031 -9.90030 -9.90028 -1.13783 -1.13629 -1.13629 -1.13602 -0.85502 -0.85478 -0.79058 -0.77043 -0.70810 -0.68313 -0.68313 -0.65473 -0.58617 -0.57092 -0.57092 -0.55674 -0.50968 -0.50717 -0.50225 -0.50224 -0.46768 -0.45522 -0.45522 -0.43894 -0.43409 -0.42364 -0.42364 -0.41238 -0.41238 -0.41132 -0.40088 -0.39444 -0.37703 -0.35048 -0.35048 -0.33560 -0.33560 -0.32847 -0.31232 -0.31116 -0.31116 -0.25961 -0.25961 -0.21368 -0.21294 -0.18041 -0.18041 -0.02951 -0.02372 -0.02081 -0.02080 0.05337 0.05840 0.06997 0.07990 0.08994 0.08994 0.10849 0.10850 0.12815 0.13009 0.14152 0.14153 0.16954 0.16954 0.20283 0.20497 0.21510 0.21663 0.23502 0.23502 0.26014 0.26014 0.26173 0.28766 0.29386 0.29872 0.29872 0.31446 0.32327 0.32328 0.32658 0.33390 0.33971 0.35969 0.36747 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3.857873 2.787476 4.745015 1.399450 4.744810 1.424711 6.664558 2.454211 6.079742 0.000000 4.617038 4.194936 4.616662 2.399425 8.036508 2.445675 3.857872 2.492235 4.745004 2.787478 4.744821 1.399450 6.664539 1.424711 6.079723 2.454211 6.079576 0.000000 2.605533 5.357335 5.288580 5.357995 2.719505 8.732795 3.463724 4.710399 2.160177 5.532016 3.881019 5.532329 2.205471 7.394081 1.094190 6.817491 3.460012 6.817756 0.000000 5.357342 2.605531 5.357963 5.288581 8.732781 2.719503 4.710400 3.463723 5.532024 2.160176 5.532322 3.881016 7.394111 2.205471 6.817513 1.094190 6.817764 3.460012 7.517673 0.000000 5.288581 5.357957 2.605532 5.357351 2.719504 8.732800 3.463723 4.710401 3.881016 5.532317 2.160176 5.532031 2.205471 7.394119 3.460012 6.817764 1.094190 6.817522 4.390181 7.518077 0.000000 5.357988 5.288580 5.357346 2.605534 8.732814 2.719505 4.710399 3.463724 5.532328 3.881019 5.532019 2.160177 7.394088 2.205472 6.817758 3.460012 6.817498 1.094190 7.518103 4.390181 7.517684 0.000000 5.752131 6.873267 4.967139 6.872714 1.015572 10.614160 4.883707 6.353656 4.528466 7.215503 4.046839 7.215245 2.101600 9.227920 3.369732 8.595698 2.659815 8.595474 3.731853 9.278737 2.503929 9.278365 0.000000 4.967142 6.873077 5.752129 6.872912 1.015572 10.614159 4.883708 6.353657 4.046839 7.215413 4.528468 7.215336 2.101601 9.227908 2.659816 8.595613 3.369731 8.595547 2.503931 9.278609 3.731852 9.278500 1.744134 0.000000 6.872932 5.752129 6.873059 4.967143 10.614165 1.015572 6.353657 4.883709 7.215346 4.528468 7.215404 4.046840 9.227911 2.101601 8.595557 3.369731 8.595607 2.659816 9.278514 3.731852 9.278599 2.503931 11.167027 11.166999 0.000000 6.872728 4.967138 6.873252 5.752131 10.614153 1.015572 6.353656 4.883707 7.215251 4.046838 7.215496 4.528466 9.227917 2.101600 8.595477 2.659814 8.595691 3.369732 9.278373 2.503928 9.278726 3.731854 11.167148 11.167033 1.744134 0.000000 0.8363682 0.2427382 0.2427157 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6829 LenP2D= 22797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.601472851876 -969.694167496995 -0.092694645119 -969.824259775324 -0.130092278328 -969.830746355313 -0.006486579989 -969.847495690336 -0.016749335023 -969.849871450082 -0.002375759746 -969.849967160295 -0.000095710212 -969.849970491070 -0.000003330775 -969.849731097831 0.000239393238 -969.849731298550 -0.000000200718 -969.849731276557 0.000000021993 -969.849731434007 -0.000000157450 -969.849731443994 -0.000000009988 -969.849731444738 -0.000000000744 -969.849731444840 -0.000000000102 -969.849731444846 -0.000000000006 -969.849731445 16 9.664993036141e+02 -4.911778825319e+03 1.660055498210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92881085e-05 -7.14190621e-03 1.00263020e-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 26 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030679707 -0.036913000 -0.036826073 -0.030668684 0.036825661 -0.036921195 0.030672452 0.036911013 0.036833744 -0.030683350 -0.036823712 0.036913245 0.003446860 -0.000037667 0.000037735 -0.003447237 -0.000029336 -0.000031786 -0.010545664 0.000004735 -0.000001222 0.010546000 0.000001610 0.000005459 -0.022873238 0.029266346 0.029206212 0.022865533 -0.029208783 0.029270528 -0.022865399 -0.029278783 -0.029202110 0.022871974 0.029195068 -0.029279265 -0.006003966 0.000050268 -0.000048241 0.006003349 0.000035795 0.000042577 -0.004896158 0.004331082 0.004328821 0.004893717 -0.004325806 0.004332687 -0.004898056 -0.004338769 -0.004322399 0.004901688 0.004323320 -0.004340194 -0.001283421 -0.003884440 -0.003880460 0.001284677 0.003879713 -0.003883905 -0.001283638 0.003888336 0.003875385 0.001282506 -0.003874976 0.003890155 -0.005266989 0.008007529 0.007987340 -0.005265697 -0.008005588 -0.007990361 0.005265156 -0.007987918 0.008009909 0.005267881 0.007988300 -0.008006589 0.036921195 0.017861637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.868585204243 -969.868619127963 -0.000033923720 -969.868634507264 -0.000015379301 -969.868657251275 -0.000022744010 -969.868661380314 -0.000004129040 -969.868661480957 -0.000000100642 -969.868661492511 -0.000000011555 -969.868661493014 -0.000000000502 -969.868661493046 -0.000000000032 -969.868661493077 -0.000000000031 -969.868661493 10 9.653697510948e+02 -4.868953318236e+03 1.639457428097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.269477 -24.269477 -24.269476 -24.269474 -14.021579 -14.021578 -9.992124 -9.992124 -9.992123 -9.992102 -9.971508 -9.971501 -9.925040 -9.924889 -9.910640 -9.910640 -9.910636 -9.910619 -1.099800 -1.098391 -1.098390 -1.098195 -0.856353 -0.856105 -0.793887 -0.775079 -0.708736 -0.685767 -0.685767 -0.660573 -0.585284 -0.567977 -0.567971 -0.556010 -0.500725 -0.498934 -0.498929 -0.497157 -0.467864 -0.441989 -0.441983 -0.436730 -0.433168 -0.419670 -0.419670 -0.407166 -0.394838 -0.394838 -0.377679 -0.371554 -0.367994 -0.351846 -0.351844 -0.335988 -0.335987 -0.324448 -0.314796 -0.309680 -0.309679 -0.265399 -0.265390 -0.220130 -0.219481 -0.186625 -0.186612 -0.038771 -0.033088 -0.029009 -0.028991 0.024178 0.041829 0.047460 0.049240 0.072519 0.072523 0.097575 0.097585 0.117557 0.117562 0.121269 0.122303 0.161956 0.161956 0.187590 0.190161 0.205531 0.210318 0.217764 0.217767 0.249194 0.260802 0.260803 0.275983 0.280662 0.289511 0.289514 0.317041 0.317052 0.317762 0.319200 0.327177 0.337229 0.354648 0.365484 0.366109 0.370439 0.370476 0.380092 0.380105 0.400373 0.408251 0.408267 0.408485 0.422997 0.423350 0.423351 0.427009 0.443283 0.468549 0.473284 0.488811 0.500852 0.500874 0.512634 0.512637 0.552420 0.552431 0.570491 0.576819 0.601364 0.601379 0.646127 0.656313 0.656446 0.656459 0.675799 0.741944 0.741957 0.776465 0.776473 0.787911 0.814141 0.868031 0.892251 0.901042 0.916920 0.920976 0.920992 0.943699 0.961799 0.961825 0.969454 0.987022 0.993858 0.993865 1.003122 1.037559 1.042965 1.083473 1.090291 1.090381 1.122322 1.122388 1.122892 1.187640 1.187641 1.190186 1.272537 1.272538 1.293403 1.315303 1.346583 1.413471 1.449917 1.857244 1.984265 1.987465 1.987586 22.212432 22.421585 22.523225 22.536645 22.536658 22.552080 22.643137 22.668187 22.668194 22.699307 22.770280 22.770997 31.476650 31.479303 52.960468 53.010499 53.016495 53.016552 37.167492 37.167471 37.167483 37.168138 22.047002 22.047056 15.955900 15.955899 15.956013 15.958295 15.957569 15.958384 15.953327 15.952505 15.952828 15.952828 15.953218 15.955113 3.642684 3.674621 3.674637 3.677527 1.847887 1.849142 1.733915 1.689117 1.677116 1.872485 1.872475 1.849406 1.767299 1.868721 1.868751 1.707972 2.001635 1.432871 1.432956 2.209121 1.659619 2.040962 2.040911 1.873596 2.005051 1.957183 1.957190 1.729710 1.909354 1.909439 2.561425 2.669798 2.081499 1.534019 1.534068 1.664449 1.664494 3.081290 2.733181 3.069631 3.069608 1.926727 1.926643 1.691188 1.726603 1.545161 1.545217 1.734052 1.736693 1.773861 1.773858 2.751596 2.882323 1.395114 1.265688 2.027368 2.027298 1.989264 1.989352 1.855746 1.855974 1.418008 1.306011 1.478167 1.478134 1.983168 1.773386 1.604912 1.533988 1.522930 1.523180 1.857714 1.189548 1.189544 1.974617 1.433288 1.239392 1.239334 1.510786 1.511080 1.358440 1.990804 1.543456 1.378973 1.694362 1.632528 1.480514 2.476379 2.475372 1.872328 1.871201 1.905510 1.955902 1.953893 2.826022 2.482124 1.852948 1.853298 2.304017 2.768341 1.453025 2.233645 2.384812 1.873899 1.874149 1.953308 1.953292 1.939185 1.938875 2.643540 2.745349 3.122134 3.122028 3.436364 2.598357 1.820829 1.823272 2.445169 2.081068 2.080889 2.787790 2.787732 2.380973 2.963305 3.392946 3.141962 3.135025 2.896182 3.028950 3.028883 2.960596 3.017335 3.017101 3.417425 3.142583 3.123102 3.123100 3.084992 3.150429 2.966808 3.124401 3.020328 3.019399 3.083255 3.083797 3.160762 2.957202 2.956510 3.209309 2.743923 2.743851 3.390414 2.995739 2.951499 3.488016 3.470288 6.338367 6.459552 6.463741 6.463762 57.409523 57.402565 57.404295 57.404931 57.404927 57.401191 57.407046 57.398844 57.398845 57.395141 57.380494 57.390204 80.070964 80.070765 135.440281 135.431953 135.432108 135.432103 9.653697510948D+02 PT759.700S 2018-01-11T06:00:14.000+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 26 F F F F N N C C C C C C C C C C C C H H H H H H H H -0.154688 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 F 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0.91558 1.35084 1.28266 1.28312 0.46224 0.43806 0.43832 1.13098 0.86132 1.02650 0.91558 1.35082 1.28320 1.28260 0.46223 0.43837 0.43802 1.15902 0.83143 0.81050 0.75593 0.94618 1.10575 1.10625 0.18739 0.40009 0.40077 1.15902 0.83143 0.81050 0.75593 0.94618 1.10633 1.10567 0.18739 0.40088 0.39999 1.17417 0.81398 0.73511 0.45455 0.89011 0.88433 0.88430 -0.06898 0.14495 0.14554 1.17417 0.81398 0.73511 0.45455 0.89011 0.88429 0.88435 -0.06898 0.14561 0.14487 1.17453 0.81378 0.77970 0.33999 0.90606 0.78697 0.78717 -0.09397 0.09519 0.09558 1.17453 0.81378 0.77970 0.33998 0.90608 0.78718 0.78694 -0.09398 0.09563 0.09515 1.17453 0.81378 0.77970 0.33998 0.90607 0.78698 0.78716 -0.09397 0.09521 0.09557 1.17453 0.81378 0.77970 0.33999 0.90605 0.78720 0.78695 -0.09397 0.09562 0.09515 1.17443 0.81411 0.76913 0.30732 0.83314 0.86158 0.86123 -0.08153 -0.08347 -0.08239 1.17443 0.81411 0.76913 0.30732 0.83314 0.86118 0.86163 -0.08153 -0.08222 -0.08364 1.17421 0.81418 0.73598 0.56537 0.89776 0.88703 0.88690 0.23885 0.21034 0.21060 1.17421 0.81418 0.73598 0.56537 0.89777 0.88688 0.88705 0.23886 0.21065 0.21029 1.17421 0.81418 0.73598 0.56537 0.89776 0.88703 0.88690 0.23886 0.21031 0.21064 1.17421 0.81418 0.73598 0.56537 0.89776 0.88688 0.88705 0.23885 0.21068 0.21027 0.50834 0.24347 0.50834 0.24347 0.50834 0.24347 0.50834 0.24347 0.49425 0.19062 0.49425 0.19062 0.49425 0.19062 0.49425 0.19062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F F N N C C C C C C C C C C C C H H H H H H H H -0.189614 -0.189610 -0.189610 -0.189614 -0.703305 -0.703306 -0.058066 -0.058066 0.314988 0.314988 0.314988 0.314988 0.626442 0.626442 -0.621229 -0.621230 -0.621229 -0.621229 0.248186 0.248187 0.248187 0.248186 0.315131 0.315131 0.315131 0.315131 0.00000 5.18378499e-07 -1.02704236e-03 1.17116204e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0026 0.0003 0.0026 -35.6564 -106.4944 -106.4944 -0.0002 -0.0121 0.0000 47.2253 -23.6127 -23.6127 -0.0002 -0.0121 0.0000 -0.0004 -0.0383 -0.0359 -0.0769 -0.0917 0.0045 0.0761 -0.0152 -0.0102 -32.1481 -2412.0375 -701.8483 -702.2345 0.0592 -0.5061 0.0551 -0.0232 -0.0945 0.0228 -822.3515 -822.3027 -240.4756 -0.0002 -0.0326 0.0109 0 -969.8686615 3.766E-9 3.365E-4 35.1108858,-17.555457,-17.5554289,-0.0001299,-0.0089743,0.0000007 C01 [X(C12H8F4N2)] 0.0000005 -0.001027 0.0001171 @ -0.000094355 0.000064896 0.000064644 0.000093577 -0.000063256 0.000064371 -0.000093682 -0.000064100 -0.000063697 0.000094481 0.000064655 -0.000065113 0.000165515 -0.000012177 0.000012302 -0.000165511 -0.000009130 -0.000009241 0.001743750 -0.000000256 0.000000485 -0.001743752 0.000000177 -0.000000035 -0.000452051 0.000226991 0.000224044 0.000452809 -0.000227489 0.000225969 -0.000452734 -0.000227910 -0.000225362 0.000451957 0.000225435 -0.000225332 -0.000049523 0.000007506 -0.000007768 0.000049395 0.000006059 0.000006442 0.000119957 -0.000368358 -0.000365874 -0.000120065 0.000366351 -0.000368500 0.000120067 0.000366864 0.000367904 -0.000119889 -0.000367227 0.000366887 0.000030381 0.000118946 0.000119496 -0.000030337 -0.000119567 0.000118802 0.000030336 -0.000120231 -0.000118139 -0.000030385 0.000118016 -0.000120430 0.000000579 -0.000127775 -0.000135169 0.000000595 0.000135574 0.000127329 -0.000000563 0.000134193 -0.000128735 -0.000000550 -0.000128189 0.000134723 248.13541279999987 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000238690 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8F4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.13541279999987 0 1 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27640.inp" -scrdir="/scratch/" chk=000238690-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238690 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 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001744 0.000336 0.002007 0.000755 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.229964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.2575284077 196 464 196 65 65 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.790781 0.000000 4.824467 3.791743 0.000000 3.791780 4.824467 3.790785 0.000000 4.845050 6.333300 4.845048 6.333348 0.000000 6.333318 4.845047 6.333328 4.845050 10.057807 0.000000 2.413658 2.878809 2.413656 2.878807 4.284750 5.773057 0.000000 2.878805 2.413656 2.878809 2.413659 5.773058 4.284749 1.488308 0.000000 1.407572 3.563996 3.661362 3.564513 3.708421 6.649728 1.412584 2.550233 0.000000 3.563989 1.407569 3.564502 3.661365 6.649720 3.708420 2.550235 1.412585 3.460997 0.000000 3.661365 3.564505 1.407568 3.563988 3.708422 6.649732 1.412585 2.550235 2.367998 3.461259 0.000000 3.564507 3.661361 3.564004 1.407573 6.649742 3.708420 2.550232 1.412584 3.461257 2.367997 3.460999 0.000000 3.703527 5.074342 3.703525 5.074302 1.391659 8.666148 2.893091 4.381399 2.430554 5.286129 2.430556 5.286110 0.000000 5.074291 3.703525 5.074353 3.703527 8.666149 1.391658 4.381399 2.893091 5.286105 2.430556 5.286134 2.430555 7.274490 0.000000 2.399424 4.616651 4.194936 4.617045 2.445675 8.036495 2.492234 3.857871 1.399450 4.744818 2.787478 4.745005 1.424712 6.664534 0.000000 4.616619 2.399422 4.617061 4.194937 8.036488 2.445674 3.857872 2.492233 4.744805 1.399450 4.745018 2.787475 6.664553 1.424711 6.079570 0.000000 4.194937 4.617057 2.399423 4.616625 2.445675 8.036498 2.492233 3.857872 2.787475 4.745015 1.399450 4.744809 1.424710 6.664558 2.454211 6.079741 0.000000 4.617038 4.194936 4.616661 2.399425 8.036508 2.445675 3.857872 2.492235 4.745004 2.787478 4.744821 1.399451 6.664539 1.424711 6.079723 2.454211 6.079575 0.000000 2.605534 5.357335 5.288580 5.357995 2.719504 8.732794 3.463724 4.710399 2.160177 5.532016 3.881020 5.532328 2.205472 7.394081 1.094191 6.817491 3.460012 6.817756 0.000000 5.357342 2.605532 5.357964 5.288581 8.732782 2.719503 4.710400 3.463723 5.532024 2.160176 5.532322 3.881017 7.394112 2.205471 6.817513 1.094191 6.817764 3.460012 7.517673 0.000000 5.288581 5.357957 2.605532 5.357351 2.719504 8.732800 3.463723 4.710401 3.881016 5.532318 2.160176 5.532031 2.205470 7.394119 3.460011 6.817764 1.094191 6.817523 4.390180 7.518078 0.000000 5.357986 5.288579 5.357345 2.605533 8.732814 2.719505 4.710399 3.463724 5.532327 3.881019 5.532019 2.160177 7.394088 2.205471 6.817757 3.460012 6.817497 1.094190 7.518103 4.390180 7.517684 0.000000 5.752131 6.873267 4.967139 6.872714 1.015572 10.614159 4.883708 6.353656 4.528466 7.215503 4.046839 7.215245 2.101600 9.227920 3.369731 8.595697 2.659815 8.595474 3.731853 9.278737 2.503928 9.278365 0.000000 4.967142 6.873078 5.752130 6.872912 1.015572 10.614159 4.883709 6.353657 4.046840 7.215413 4.528468 7.215335 2.101601 9.227909 2.659816 8.595613 3.369732 8.595548 2.503931 9.278610 3.731852 9.278499 1.744134 0.000000 6.872930 5.752129 6.873059 4.967143 10.614165 1.015572 6.353656 4.883708 7.215345 4.528467 7.215403 4.046840 9.227911 2.101600 8.595556 3.369731 8.595606 2.659816 9.278514 3.731852 9.278599 2.503931 11.167026 11.166999 0.000000 6.872727 4.967138 6.873252 5.752131 10.614154 1.015572 6.353656 4.883707 7.215250 4.046838 7.215496 4.528466 9.227917 2.101600 8.595477 2.659815 8.595690 3.369732 9.278372 2.503928 9.278726 3.731854 11.167148 11.167033 1.744134 0.000000 C12H8F4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.13541279999987 AuxInfo=1/0/N:15,17,16,18,13,14,9,11,10,12,7,8,1,3,2,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFFFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5;s6;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8363683 0.2427382 0.2427157 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= 7750 NPrTT= 40872 LenC2= 6829 LenP2D= 22797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.640128211797 -969.724940046408 -0.084811834610 -969.839832654879 -0.114892608472 -969.843412957232 -0.003580302353 -969.866809042642 -0.023396085409 -969.868815553969 -0.002006511328 -969.868879539434 -0.000063985464 -969.868886383497 -0.000006844063 -969.868661156254 0.000225227242 -969.868661437914 -0.000000281660 -969.868661370475 0.000000067439 -969.868661495271 -0.000000124796 -969.868661501094 -0.000000005823 -969.868661502073 -0.000000000980 -969.868661502136 -0.000000000063 -969.868661502166 -0.000000000030 -969.868661502 16 9.653697518028e+02 -4.868953411145e+03 1.639457469433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 5.07D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 9.85D+01 1.89D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 5.25D-01 1.15D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.23D-03 4.33D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 5.50D-07 1.06D-04. 16 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 8.41D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 5.31D-14 3.21D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.23D-09 XBig12= 1.17D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.940 0.000 104.899 0.000 0.000 104.871 423.896 -0.004 207.150 0.001 0.000 207.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455.500S 2018-01-11T06:06:34.000+01:00 -24.26948 -24.26948 -24.26948 -24.26947 -14.02158 -14.02158 -9.99212 -9.99212 -9.99212 -9.99210 -9.97151 -9.97150 -9.92504 -9.92489 -9.91064 -9.91064 -9.91064 -9.91062 -1.09980 -1.09839 -1.09839 -1.09820 -0.85635 -0.85610 -0.79389 -0.77508 -0.70874 -0.68577 -0.68577 -0.66057 -0.58528 -0.56798 -0.56797 -0.55601 -0.50073 -0.49893 -0.49893 -0.49716 -0.46786 -0.44199 -0.44198 -0.43673 -0.43317 -0.41967 -0.41967 -0.40717 -0.39484 -0.39484 -0.37768 -0.37155 -0.36799 -0.35185 -0.35184 -0.33599 -0.33599 -0.32445 -0.31480 -0.30968 -0.30968 -0.26540 -0.26539 -0.22013 -0.21948 -0.18663 -0.18661 -0.03877 -0.03309 -0.02901 -0.02899 0.02418 0.04183 0.04746 0.04924 0.07252 0.07252 0.09758 0.09758 0.11756 0.11756 0.12127 0.12230 0.16196 0.16196 0.18759 0.19016 0.20553 0.21032 0.21776 0.21777 0.24919 0.26080 0.26080 0.27598 0.28066 0.28951 0.28951 0.31704 0.31705 0.31776 0.31920 0.32718 0.33723 0.35465 0.36548 0.36611 0.37044 0.37048 0.38009 0.38010 0.40037 0.40825 0.40827 0.40848 0.42300 0.42335 0.42335 0.42701 0.44328 0.46855 0.47328 0.48881 0.50085 0.50087 0.51263 0.51264 0.55242 0.55243 0.57049 0.57682 0.60136 0.60138 0.64613 0.65631 0.65645 0.65646 0.67580 0.74194 0.74196 0.77647 0.77647 0.78791 0.81414 0.86803 0.89225 0.90104 0.91692 0.92098 0.92099 0.94370 0.96180 0.96183 0.96945 0.98702 0.99386 0.99387 1.00312 1.03756 1.04297 1.08347 1.09029 1.09038 1.12232 1.12239 1.12289 1.18764 1.18764 1.19019 1.27254 1.27254 1.29340 1.31530 1.34658 1.41347 1.44992 1.85724 1.98427 1.98747 1.98759 22.21243 22.42159 22.52323 22.53665 22.53666 22.55208 22.64314 22.66819 22.66819 22.69931 22.77028 22.77100 31.47665 31.47930 52.96047 53.01050 53.01650 53.01655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F F N N C C C C C C C C C C C C H H H H H H H H -0.189614 -0.189610 -0.189610 -0.189614 -0.703305 -0.703305 -0.058066 -0.058066 0.314988 0.314989 0.314988 0.314988 0.626442 0.626442 -0.621229 -0.621229 -0.621229 -0.621229 0.248186 0.248186 0.248186 0.248187 0.315131 0.315131 0.315131 0.315131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F N N C C C C C C C C C C C C -0.189614 -0.189610 -0.189610 -0.189614 -0.073043 -0.073043 -0.058066 -0.058066 0.314988 0.314989 0.314988 0.314988 0.626442 0.626442 -0.373042 -0.373043 -0.373043 -0.373043 0.00000 -4.02063201e-06 1.16009860e-04 -1.02653087e-03 2.37939956e+02 3.94004654e-05 1.04899394e+02 2.25417123e-04 -1.87160485e-06 1.04871442e+02 -25.8397 -0.0006 -0.0005 0.0002 9.0106 9.0114 14.2011 46.8152 46.8195 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 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