Gaussian 09 GINC-KIMIK2033 CBGUSER 000100344 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14732.inp" -scrdir="/scratch/" chk=000100344.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 000100344 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 15 5 7 14 5 8 14 24 25 6 9 10 8 11 14 12 16 13 17 18 19 20 15 21 15 22 23 1.3586 1.362 1.2512 1.3101 1.3713 1.3981 1.0151 1.0146 1.4427 1.3949 1.3948 1.3727 1.4673 1.4303 1.3949 1.087 1.3948 1.0873 1.0943 1.0943 1.0946 1.3949 1.086 1.3949 1.0861 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|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 5 5 14 14 24 1 1 3 5 5 9 1 1 8 3 3 7 6 6 12 6 6 13 7 7 7 18 18 19 9 9 15 10 10 15 2 2 4 12 12 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 24 25 25 3 6 6 9 10 10 8 11 11 7 14 14 12 16 16 13 17 17 18 19 20 19 20 20 15 21 21 15 22 22 4 8 8 13 23 23 103.2988 102.8856 122.0414 120.9136 117.045 115.8605 114.964 129.1755 120.0423 119.9571 120.0006 107.9275 116.9968 135.0757 110.0276 122.9571 127.0153 120.0059 122.2132 117.7808 119.9979 121.2971 118.705 110.6015 110.6091 111.4625 108.3409 107.8542 107.8509 119.988 120.0365 119.9755 120.0015 120.0166 119.9819 118.6237 123.5649 117.8019 120.0061 119.9949 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 24 24 25 25 1 1 3 3 5 5 10 10 5 5 9 9 1 1 11 11 1 1 1 8 8 8 3 3 7 7 6 6 16 16 6 6 17 17 9 9 21 21 10 10 22 22 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 7 7 5 5 8 8 14 14 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 3 6 8 11 1 6 7 14 2 8 2 8 9 10 9 10 12 16 12 16 13 17 13 17 3 14 3 14 18 19 20 18 19 20 2 4 2 4 15 21 15 21 15 22 15 22 13 23 13 23 12 23 12 23 -0.0031 179.9932 -0.0056 179.9918 0.0101 -179.9855 -0.0132 -179.9961 179.3898 0.4706 -0.5738 -179.4931 -0.0008 -179.952 179.9949 0.0437 -179.9511 0.0395 0.0 179.9906 179.9559 -0.0395 0.0047 -179.9907 0.0121 179.9942 -179.9845 -0.0025 119.5075 -120.4585 -0.4751 -60.4961 59.5379 179.5214 -178.8847 -0.0232 1.1354 179.9968 0.0 179.9926 -179.991 0.0016 -0.0095 179.9999 179.9861 -0.0045 -0.0048 179.9987 -179.9974 0.0061 0.0095 -179.994 -179.9999 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5542 LenP2D= 18856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.26D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01188 0.01524 0.01683 0.01716 0.01717 0.01743 0.01961 0.02011 0.02063 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02319 0.02478 0.04906 0.07478 0.07585 0.13536 0.15518 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16008 0.16047 0.19534 0.22000 0.22010 0.23434 0.24474 0.25000 0.25000 0.25000 0.25021 0.25441 0.32103 0.34244 0.34320 0.34358 0.35124 0.35129 0.35245 0.35272 0.35290 0.35736 0.36502 0.39732 0.40882 0.42238 0.42598 0.44924 0.45174 0.45304 0.46433 0.46480 0.46485 0.47427 0.48834 0.53216 0.56296 0.57766 0.81906 RFO step: Lambda=-1.42587108D-06. 1 2 0.00089213 0.00000063 0.00000290 0.00000284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.69869 2.67293 2.40539 2.51629 2.67848 2.60797 1.92957 1.92361 2.75694 2.68688 2.68842 2.62585 2.81395 2.80628 2.66383 2.06805 2.66126 2.06852 2.08623 2.08599 2.08199 2.67363 2.06995 2.67581 2.06993 2.07004 1.84169 1.84761 2.08257 2.08350 2.11711 1.95025 2.06673 2.26621 2.11420 2.08090 2.08809 1.86050 2.06690 2.35578 1.92472 2.13825 2.22021 2.09355 2.08485 2.10478 2.09448 2.07509 2.11362 1.92956 1.92882 1.93055 1.85271 1.90979 1.91078 2.10007 2.08910 2.09401 2.09945 2.08949 2.09424 2.16633 2.13508 1.98177 2.09072 2.09624 2.09622 -0.00003 -3.14153 0.00015 -3.14096 -0.00010 3.14139 0.00020 -3.14094 3.14150 0.00014 0.00018 -3.14119 0.00023 -3.14139 -3.14126 0.00032 3.14156 -0.00004 -0.00002 3.14157 -3.14156 0.00003 0.00001 -3.14158 -0.00022 3.14089 3.14078 -0.00129 2.10676 -2.13041 -0.01145 -1.03418 1.01183 3.13079 3.14146 -0.00035 0.00040 -3.14141 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00043 -0.00028 -0.00008 -0.00035 0.00001 0.00015 -0.00001 0.00005 0.00013 0.00000 -0.00003 0.00036 0.00001 -0.00020 0.00012 0.00002 0.00013 0.00004 0.00001 0.00000 0.00007 0.00011 0.00001 0.00008 0.00001 0.00004 -0.00007 0.00010 0.00013 0.00000 -0.00012 0.00003 -0.00015 0.00012 0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00001 -0.00011 0.00006 0.00005 0.00001 0.00009 -0.00010 0.00004 0.00008 -0.00012 0.00003 0.00002 0.00000 0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00012 0.00016 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 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 0.00050 -0.00024 -0.00014 -0.00055 -0.00026 0.00059 0.00018 -0.00017 0.00034 0.00013 0.00004 0.00024 0.00004 -0.00050 0.00027 -0.00004 0.00026 0.00006 -0.00003 -0.00004 0.00000 0.00018 -0.00002 0.00012 -0.00002 0.00005 -0.00046 0.00016 0.00062 0.00007 -0.00069 0.00022 -0.00067 0.00044 0.00016 -0.00003 -0.00014 0.00032 -0.00044 0.00012 -0.00024 -0.00018 0.00042 0.00009 0.00042 -0.00050 0.00017 0.00034 -0.00051 0.00021 0.00018 0.00006 0.00026 -0.00038 -0.00034 -0.00004 0.00012 -0.00008 -0.00009 0.00018 -0.00010 0.00015 0.00031 -0.00041 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00011 0.00005 -0.00010 -0.00007 0.00017 0.00007 0.00029 0.00031 -0.00016 -0.00014 -0.00002 0.00000 -0.00006 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00018 -0.00006 -0.00011 0.00001 -0.00063 -0.00007 -0.00033 -0.00071 -0.00014 -0.00041 -0.00002 -0.00003 -0.00015 -0.00016 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 0.00086 -0.00038 -0.00011 -0.00043 0.00024 -0.00017 -0.00022 0.00028 0.00000 -0.00023 -0.00019 0.00044 -0.00003 -0.00010 -0.00002 0.00008 0.00002 0.00005 0.00006 0.00004 0.00020 0.00006 0.00003 0.00003 0.00002 0.00005 0.00013 0.00041 0.00015 0.00008 -0.00023 -0.00033 -0.00019 0.00053 -0.00005 -0.00008 0.00013 0.00008 0.00012 -0.00020 -0.00028 0.00036 -0.00008 -0.00009 0.00032 -0.00024 0.00002 0.00032 -0.00034 0.00016 0.00011 -0.00022 0.00032 -0.00023 -0.00012 0.00007 -0.00016 0.00009 -0.00006 -0.00008 0.00014 -0.00076 0.00050 0.00026 -0.00008 0.00002 0.00005 0.00000 0.00018 -0.00044 -0.00013 0.00043 0.00023 -0.00072 -0.00027 -0.00031 -0.00032 -0.00017 -0.00018 -0.00016 -0.00018 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00073 0.00025 0.00034 -0.00014 -0.00173 -0.00118 -0.00140 -0.00131 -0.00076 -0.00098 -0.00048 -0.00047 0.00004 0.00006 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00136 -0.00062 -0.00025 -0.00098 -0.00002 0.00042 -0.00004 0.00012 0.00034 -0.00010 -0.00015 0.00068 0.00001 -0.00060 0.00025 0.00004 0.00028 0.00011 0.00003 0.00000 0.00019 0.00023 0.00001 0.00015 0.00000 0.00010 -0.00033 0.00057 0.00077 0.00015 -0.00092 -0.00011 -0.00086 0.00097 0.00012 -0.00010 -0.00001 0.00040 -0.00032 -0.00008 -0.00052 0.00018 0.00034 0.00000 0.00074 -0.00074 0.00019 0.00066 -0.00085 0.00037 0.00029 -0.00016 0.00058 -0.00061 -0.00046 0.00003 -0.00003 0.00000 -0.00014 0.00010 0.00004 -0.00062 0.00079 -0.00017 -0.00007 0.00006 0.00001 0.00000 0.00015 -0.00033 -0.00008 0.00033 0.00016 -0.00055 -0.00021 -0.00001 -0.00001 -0.00032 -0.00032 -0.00018 -0.00018 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00055 0.00019 0.00023 -0.00013 -0.00237 -0.00125 -0.00174 -0.00202 -0.00090 -0.00139 -0.00050 -0.00051 -0.00010 -0.00011 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 2.70006 2.67231 2.40514 2.51531 2.67846 2.60839 1.92953 1.92373 2.75728 2.68678 2.68827 2.62653 2.81396 2.80567 2.66408 2.06809 2.66154 2.06863 2.08626 2.08598 2.08218 2.67387 2.06996 2.67596 2.06993 2.07014 1.84136 1.84818 2.08334 2.08365 2.11620 1.95014 2.06587 2.26718 2.11432 2.08079 2.08808 1.86090 2.06658 2.35570 1.92420 2.13843 2.22056 2.09355 2.08558 2.10405 2.09467 2.07575 2.11277 1.92993 1.92911 1.93039 1.85329 1.90918 1.91032 2.10010 2.08907 2.09401 2.09931 2.08960 2.09428 2.16571 2.13587 1.98161 2.09066 2.09630 2.09623 -0.00003 -3.14139 -0.00018 -3.14104 0.00023 3.14155 -0.00035 -3.14115 3.14149 0.00013 -0.00015 -3.14151 0.00004 -3.14156 -3.14126 0.00032 3.14156 -0.00003 -0.00002 3.14158 -3.14158 0.00002 -0.00001 -3.14159 0.00033 3.14108 3.14101 -0.00142 2.10440 -2.13166 -0.01319 -1.03620 1.01093 3.12940 3.14096 -0.00086 0.00030 -3.14152 0.00002 -3.14158 -3.14158 0.00001 0.00002 -3.14158 -3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000085 0.003958 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215586e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 15 5 7 14 5 8 14 24 25 6 9 10 8 11 14 12 16 13 17 18 19 20 15 21 15 22 23 1.4281 1.4145 1.2729 1.3316 1.4174 1.3801 1.0211 1.0179 1.4589 1.4218 1.4226 1.3895 1.4891 1.485 1.4096 1.0944 1.4083 1.0946 1.104 1.1039 1.1017 1.4148 1.0954 1.416 1.0954 1.0954 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0004|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 5 5 14 14 24 1 1 3 5 5 9 1 1 8 3 3 7 6 6 12 6 6 13 7 7 7 18 18 19 9 9 15 10 10 15 2 2 4 12 12 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 24 25 25 3 6 6 9 10 10 8 11 11 7 14 14 12 16 16 13 17 17 18 19 20 19 20 20 15 21 21 15 22 22 4 8 8 13 23 23 105.5213 105.8603 119.3225 119.3759 121.3016 111.741 118.4149 129.8441 121.1347 119.2266 119.6387 106.5989 118.4248 134.9763 110.2785 122.5126 127.2089 119.9518 119.4529 120.5953 120.0048 118.894 121.1012 110.5557 110.5134 110.6123 106.1525 109.4228 109.4794 120.3254 119.6967 119.9778 120.2897 119.7191 119.9912 124.1216 122.3312 113.5472 119.7896 120.1059 120.1045 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 7 7 5 5 8 8 5 5 24 24 25 25 1 1 3 3 5 5 10 10 5 5 9 9 1 1 11 11 1 1 1 8 8 8 3 3 7 7 6 6 16 16 6 6 17 17 9 9 21 21 10 10 22 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 7 7 5 5 8 8 14 14 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 3 6 8 11 1 6 7 14 2 8 2 8 9 10 9 10 12 16 12 16 13 17 13 17 3 14 3 14 18 19 20 18 19 20 2 4 2 4 15 21 15 21 15 22 15 22 13 23 13 23 12 23 12 -0.0019 -179.9966 0.0087 -179.964 -0.0056 179.9884 0.0113 -179.9627 179.9948 0.008 0.0101 -179.9767 0.0129 -179.9882 -179.9807 0.0183 179.998 -0.0021 -0.0009 179.999 -179.9982 0.0016 0.0007 -179.9995 -0.0125 179.96 179.9535 -0.074 120.7085 -122.0635 -0.656 -59.2544 57.9736 179.3811 179.9926 -0.0203 0.0232 -179.9897 0.0004 -179.9994 -179.9995 0.0008 0.0 -180.0 -179.9997 0.0002 0.0003 180.0003 180.0001 0.0001 -0.0005 179.9995 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253687 0.000000 2.261614 3.610438 0.000000 4.600865 2.279507 2.829690 0.000000 1.358642 4.453961 1.310063 4.094073 0.000000 2.362601 5.886806 2.487082 5.302569 1.442716 0.000000 1.362025 2.948988 2.248160 3.728662 2.133627 3.483848 0.000000 2.211439 2.364290 1.371322 2.421927 2.097154 3.523484 1.372710 0.000000 2.714565 6.798706 3.708723 6.533826 2.458063 1.394872 4.056134 4.498261 0.000000 3.648681 6.581326 2.973051 5.515524 2.456965 1.394821 4.589195 4.271893 2.415952 0.000000 2.412959 3.132894 3.702033 4.654229 3.520401 4.756361 1.467274 2.624769 5.044935 5.965945 0.000000 4.109458 8.151784 4.896782 7.718187 3.736167 2.416107 5.449026 5.821455 1.394925 2.789883 6.422643 0.000000 4.778140 7.971256 4.365927 6.877369 3.735285 2.415886 5.856538 5.648221 2.789642 1.394834 7.168697 2.416060 0.000000 3.603054 1.251173 2.461743 1.398112 3.478158 4.864265 2.508778 1.430266 5.912981 5.425844 3.274372 7.214302 6.820598 0.000000 4.961620 8.666539 5.160469 7.865871 4.232383 2.789668 6.214027 6.302530 2.415886 2.415974 7.363335 1.394869 1.394872 7.604137 0.000000 2.399299 6.651553 4.026030 6.756829 2.716602 2.177974 3.744319 4.502867 1.086951 3.415358 4.459495 2.130884 3.876009 5.930261 3.385471 0.000000 4.038630 6.229602 2.699317 4.844992 2.699200 2.168712 4.705140 4.070452 3.409845 1.087273 6.155963 3.876955 2.141153 5.007944 3.392394 4.331258 0.000000 3.138545 2.980011 4.164856 4.714839 4.136851 5.401283 2.116671 2.997880 5.737853 6.556726 1.094292 7.105633 7.781807 3.352406 8.019072 5.171591 6.678543 0.000000 3.144345 2.977750 4.163465 4.704883 4.140075 5.406883 2.116795 2.993217 5.746535 6.561124 1.094331 7.115200 7.787824 3.341921 8.027374 5.181613 6.680641 1.774453 0.000000 2.493706 4.227453 4.317902 5.664743 3.808180 4.812359 2.127526 3.466462 4.788908 6.137005 1.094607 6.100267 7.207045 4.310107 7.191412 4.011862 6.507377 1.769218 1.769213 0.000000 4.742617 8.926041 5.838141 8.667805 4.610287 3.400464 6.104594 6.647651 2.154472 3.875876 6.904252 1.085994 3.400010 8.066010 2.153773 2.445234 4.962929 7.591152 7.602144 6.422944 0.000000 5.749954 8.631234 5.033861 7.301119 4.609080 3.400283 6.742397 6.376375 3.875787 2.154303 8.105670 3.400194 1.086145 7.431969 2.153969 4.962101 2.460431 8.690705 8.695966 8.212636 4.296726 0.000000 6.019785 9.750249 6.228879 8.900670 5.318429 3.875713 7.289112 7.386604 3.400083 3.400145 8.410031 2.154022 2.154069 8.679374 1.086045 4.276229 4.285628 9.065979 9.074887 8.188019 2.480402 2.480655 0.000000 4.607847 3.204341 2.510806 1.015072 3.820046 4.836237 4.007707 2.635019 6.157583 4.823335 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4.421247 6.846855 3.778214 2.451725 6.035689 5.767626 2.830075 1.408278 7.390595 2.448945 0.000000 3.699662 1.272877 2.544978 1.380080 3.615313 5.007983 2.575226 1.485017 6.107952 5.540021 3.342572 7.408055 6.948117 0.000000 5.140082 8.867608 5.237017 7.874009 4.292674 2.833901 6.427180 6.452864 2.450060 2.449442 7.630461 1.414826 1.415977 7.774854 0.000000 2.508737 6.855140 4.061065 6.788240 2.730348 2.179320 3.913288 4.617656 1.094362 3.447866 4.699465 2.180607 3.924405 6.102498 3.444908 0.000000 4.102425 6.287095 2.686526 4.745037 2.682431 2.174169 4.783886 4.103666 3.444084 1.094613 6.261598 3.923688 2.184943 5.043741 3.448199 4.342135 0.000000 3.229804 3.010335 4.242700 4.742620 4.294036 5.598665 2.142558 3.028018 6.006100 6.745013 1.103984 7.396085 8.004400 3.399961 8.292643 5.426611 6.779368 0.000000 3.237282 2.988738 4.240574 4.728231 4.298203 5.605860 2.141930 3.020871 6.017298 6.750186 1.103856 7.408042 8.011421 3.384248 8.302655 5.439759 6.781438 1.765027 0.000000 2.559114 4.284340 4.383834 5.690535 3.943696 5.004321 2.141563 3.497305 5.053946 6.334449 1.101739 6.397760 7.445995 4.382716 7.478653 4.267466 6.622593 1.800428 1.800952 0.000000 4.922994 9.174749 5.925583 8.722347 4.677676 3.443053 6.336234 6.818361 2.171823 3.924577 7.207429 1.095369 3.442078 8.279613 2.179515 2.509312 5.019050 7.910667 7.924468 6.749407 0.000000 5.902780 8.764403 5.087659 7.250928 4.654819 3.443370 6.914257 6.486890 3.925433 2.170831 8.317729 3.441974 1.095358 7.538685 2.180685 5.019762 2.516764 8.900236 8.906070 8.445161 4.347882 0.000000 6.209642 9.958584 6.313624 8.910838 5.388079 3.929320 7.513754 7.545392 3.441772 3.441074 8.692906 2.180931 2.181954 8.855741 1.095419 4.350030 4.354700 9.356145 9.366784 8.495485 2.511605 2.512949 0.000000 4.480190 3.241729 2.354109 1.021084 3.681890 4.696670 3.906279 2.517866 6.054041 4.667426 5.095206 7.122987 5.993283 2.080254 7.103066 6.412016 3.842610 5.264888 5.254014 6.004296 8.139449 6.320255 8.107647 0.000000 5.575640 2.598789 3.814797 1.017932 5.116751 6.308064 4.610157 3.342082 7.596359 6.417839 5.403617 8.758248 7.761565 2.078232 8.836186 7.801924 5.619196 5.351513 5.334788 6.457595 9.734754 8.095442 9.858101 1.777307 0.000000 1.4711356 0.3103908 0.2567210 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5514 LenP2D= 18667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.970737847128 -683.369148089498 0.601589757629 -683.989874938723 -0.620726849225 -684.236698704941 -0.246823766218 -684.239562747990 -0.002864043049 -684.250698429347 -0.011135681357 -684.251890856657 -0.001192427310 -684.251980784663 -0.000089928006 -684.252016550370 -0.000035765707 -684.252037780286 -0.000021229916 -684.252047504391 -0.000009724105 -684.252138601493 -0.000091097102 -684.252138427308 0.000000174185 -684.252138768745 -0.000000341437 -684.252138836288 -0.000000067542 -684.252138855765 -0.000000019478 -684.252138857126 -0.000000001360 -684.252138857203 -0.000000000078 -684.252138857197 0.000000000007 -684.252138857214 -0.000000000017 -684.252138857 20 6.821427978507e+02 -3.432602734730e+03 1.148216410276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19116831e+00 1.13820727e-01 1.23459874e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001810360 -0.021715471 -0.000040009 0.026162907 -0.026397078 0.000555879 -0.012907042 0.021262025 0.000141070 -0.015735874 -0.001599058 0.000762146 -0.062263427 0.026238362 -0.000025660 0.011422617 0.002931690 -0.000056078 0.036718671 -0.025007081 0.000057389 0.013245770 -0.003643426 0.000782649 -0.009600813 -0.018158063 -0.000003034 -0.003938161 0.018489925 0.000015172 0.005933291 -0.008080166 0.000084998 -0.003756351 -0.007570097 -0.000000744 -0.001398990 0.009339891 -0.000003488 0.024807449 0.042178479 -0.002203248 -0.014884569 0.000786050 -0.000007501 0.006243667 -0.002165901 0.000006339 0.006602987 0.001520332 0.000004564 0.006917516 0.000114831 -0.002645637 0.006918065 0.000163109 0.002481623 -0.005231394 -0.002965738 0.000033186 -0.003316488 -0.005404553 -0.000001695 -0.002319652 0.005771954 -0.000003483 -0.006703317 0.000584637 -0.000011964 -0.007104029 -0.001268778 0.000135116 0.005997525 -0.005405875 -0.000057590 0.062263427 0.013530747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.272227528139 -684.272319295731 -0.000091767592 -684.272318335302 0.000000960429 -684.272319868795 -0.000001533492 -684.272407629244 -0.000087760449 -684.272407357202 0.000000272042 -684.272407812299 -0.000000455097 -684.272407848028 -0.000000035729 -684.272407881376 -0.000000033348 -684.272407881706 -0.000000000330 -684.272407881741 -0.000000000035 -684.272407881733 0.000000000008 -684.272407882 12 6.810302287374e+02 -3.395891966890e+03 1.130623014890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.847671 -18.730829 -14.020192 -14.016557 -10.009012 -10.003484 -9.987438 -9.947947 -9.939493 -9.920718 -9.920288 -9.919878 -9.919314 -9.919158 -9.910459 -1.046261 -0.941270 -0.864926 -0.823902 -0.795096 -0.745042 -0.699203 -0.688750 -0.653890 -0.606384 -0.573133 -0.562165 -0.538929 -0.515802 -0.497085 -0.472896 -0.447873 -0.435503 -0.431700 -0.415999 -0.403737 -0.390820 -0.386086 -0.374458 -0.371226 -0.363465 -0.346894 -0.345586 -0.338639 -0.324136 -0.313375 -0.292969 -0.260615 -0.255786 -0.239748 -0.226588 -0.208178 -0.204074 -0.087452 -0.062631 -0.048884 -0.000247 0.058074 0.059530 0.077199 0.081723 0.094962 0.100421 0.114912 0.117800 0.123324 0.137354 0.140673 0.150721 0.153692 0.170365 0.182768 0.190180 0.203660 0.205276 0.207034 0.228407 0.234856 0.248093 0.259323 0.260085 0.264084 0.273307 0.280962 0.287945 0.299982 0.304919 0.308059 0.321987 0.331779 0.346365 0.350329 0.352103 0.356977 0.365332 0.377519 0.378041 0.385824 0.394892 0.408832 0.414130 0.426797 0.426863 0.440676 0.468846 0.470705 0.471156 0.483345 0.495669 0.507139 0.511262 0.525217 0.546871 0.557293 0.583495 0.614650 0.635142 0.645888 0.647130 0.665152 0.676127 0.696542 0.723686 0.739603 0.789106 0.796054 0.800286 0.833007 0.859843 0.879143 0.888958 0.915568 0.926350 0.945938 0.951436 0.982306 0.995164 1.012750 1.037548 1.042502 1.061611 1.097594 1.113740 1.134201 1.160465 1.178478 1.212209 1.252410 1.271848 1.343951 1.346765 1.458097 1.477642 1.701712 1.757311 22.273840 22.383442 22.482160 22.540763 22.545962 22.590051 22.612485 22.664810 22.675113 22.678864 22.763167 31.453193 31.543716 41.502340 41.562746 29.115133 29.117949 22.045737 22.045712 15.957198 15.953802 15.955659 15.952523 15.953787 15.954515 15.956056 15.954401 15.955927 15.955902 15.955483 2.376028 2.476318 2.228241 2.148678 1.517172 1.697075 1.614418 1.615857 1.664484 1.713664 1.674454 1.546505 1.712860 1.727994 1.367180 1.350723 1.617370 1.329677 1.524645 1.432121 1.578343 1.368699 1.198759 1.045153 1.378524 1.415084 2.164139 2.162466 1.108496 1.470695 1.389972 1.851051 1.247113 1.997120 1.141441 1.966243 1.468393 2.398176 1.725374 1.925667 1.426451 1.831472 2.100048 2.162010 1.496186 1.672858 1.329719 1.776471 1.463114 1.420015 1.183158 1.385632 1.098706 1.771098 1.367683 1.817394 1.118405 1.703334 1.106067 1.406165 1.101717 1.169485 1.217337 1.909686 1.582847 1.264456 1.627385 1.484509 1.883931 1.319829 1.980958 1.657360 1.332803 1.321529 2.005552 1.699450 1.701297 1.371815 1.865819 2.026836 1.532531 1.680418 2.245562 1.494253 2.143378 2.026981 1.581838 2.459371 2.270254 2.464331 2.546869 1.540442 1.685962 2.527255 2.533678 1.772108 2.412275 2.096064 2.959170 2.058631 3.243115 2.289137 2.083302 1.795934 2.478223 2.331831 2.612638 2.591906 2.652358 2.220993 2.649777 2.780856 2.744500 2.595872 2.997006 2.848782 2.834812 2.931841 2.868145 3.044783 2.869876 2.759940 2.906659 3.049529 3.013724 2.534133 2.786560 2.666276 2.622842 2.846481 2.665738 3.004872 2.728313 2.644674 2.826812 3.383706 3.784907 3.240289 5.135235 5.404933 57.410582 57.412987 57.409612 57.403462 57.402431 57.400738 57.391675 57.395505 57.393953 57.394109 57.380715 80.074495 80.068269 105.843350 105.844512 6.810302287374D+02 PT880.300S 2017-07-25T20:48:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C H H H H H H H H H H -0.212482 -0.263556 -0.050006 -0.632838 0.045705 0.306484 0.300456 -0.074976 -0.348390 -0.384861 -0.770999 -0.236979 -0.231935 0.136000 -0.240435 0.261386 0.264031 0.263013 0.262709 0.237931 0.235256 0.236041 0.237474 0.331892 0.329079 0.00000 -10.00348 -9.98744 -9.94795 -9.93949 -9.92072 -9.92029 -9.91988 -9.91931 -9.91916 -9.91046 -1.04626 -0.94127 -0.86493 -0.82390 -0.79510 -0.74504 -0.69920 -0.68875 -0.65389 -0.60638 -0.57313 -0.56216 -0.53893 -0.51580 -0.49709 -0.47290 -0.44787 -0.43550 -0.43170 -0.41600 -0.40374 -0.39082 -0.38609 -0.37446 -0.37123 -0.36347 -0.34689 -0.34559 -0.33864 -0.32414 -0.31337 -0.29297 -0.26062 -0.25579 -0.23975 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0.02759 -0.00054 0.02357 -0.00631 0.00666 -0.02550 -0.00251 0.01181 -0.02572 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85918 0.96005 0.90362 1.04312 1.15435 1.21008 0.22593 0.32189 0.45851 1.13252 0.85920 0.97194 0.86101 1.09671 1.23943 1.03952 0.27006 0.41143 0.39254 1.15977 0.83026 0.88288 0.77952 0.90778 1.12741 0.88392 -0.06231 0.29700 0.30389 1.15912 0.83130 0.82704 0.72676 1.00631 0.96347 1.17323 0.20870 0.18191 0.53825 1.17447 0.81384 0.78643 0.34749 0.94084 0.73280 0.84252 -0.09271 0.17858 0.20667 1.17432 0.81389 0.75346 0.46507 0.88446 0.93739 0.79954 -0.08908 -0.27253 0.22116 1.17450 0.81389 0.77860 0.31898 0.72572 0.96003 0.81334 -0.05843 -0.03811 0.19116 1.17430 0.81399 0.75616 0.43447 0.86595 0.88491 0.86283 -0.07055 0.07902 0.25247 1.17438 0.81402 0.75253 0.55727 0.92334 0.93778 0.75039 0.03706 0.16515 0.23518 1.17439 0.81401 0.75363 0.56128 0.93406 0.92743 0.74759 0.08613 0.14572 0.22843 1.17414 0.81436 0.72561 0.71392 0.92597 0.87948 0.94791 0.17391 0.17334 0.22969 1.17441 0.81414 0.75498 0.52848 0.92354 0.93127 0.75123 0.03163 0.07117 0.24400 1.17441 0.81414 0.75523 0.52489 0.91765 0.93716 0.75109 -0.01351 0.11487 0.24490 1.17453 0.81395 0.78908 0.25117 0.89315 0.85543 0.74252 0.10721 0.08533 0.16488 1.17443 0.81416 0.75777 0.52702 0.94163 0.91068 0.74455 0.14786 -0.02535 0.24167 0.51334 0.22749 0.51266 0.22643 0.50208 0.23644 0.50200 0.23572 0.50612 0.25742 0.51554 0.25342 0.51548 0.25292 0.51537 0.25134 0.48273 0.16728 0.48894 0.18019 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.269173 -0.274380 -0.110134 -0.616089 0.069064 0.312322 0.320316 -0.053547 -0.347101 -0.372675 -0.758336 -0.224855 -0.220821 0.122754 -0.234417 0.259166 0.260912 0.261477 0.262279 0.236453 0.231040 0.231599 0.233291 0.349984 0.330872 0.00000 -1.27178302e+00 2.18266753e-01 -1.42696327e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2325 0.5548 -0.0036 3.2798 -90.5601 -69.9977 -90.7328 2.8706 -0.0122 0.0014 -6.7965 13.7658 -6.9693 2.8706 -0.0122 0.0014 -154.2873 22.4965 -0.1337 25.6966 22.2978 -0.1194 11.0073 -2.9662 -0.0174 0.0484 -4413.4209 -842.0516 -99.8877 125.9424 -0.9861 90.2462 -0.0565 -1.0334 0.0726 -657.1374 -779.7589 -195.2943 0.0591 -0.2523 2.6098 0 -684.2724079 7.182E-9 1.881E-4 -5.0530541,10.2345257,-5.1814715,2.1342427,-0.0090583,0.0010701 C01 [X(C11H10N2O2)] -1.271783 0.2182668 -0.001427 @ 0.000366341 -0.000458386 -0.000025818 -0.000015203 0.000142993 0.000020038 -0.000257889 -0.000382191 0.000024085 -0.000104210 -0.000043161 0.000004015 0.000261059 0.000834162 -0.000009363 -0.000205422 -0.000068781 -0.000000340 -0.000441826 -0.000320666 0.000013874 0.000339863 0.000586297 0.000012383 0.000231664 0.000063324 -0.000001537 0.000213659 -0.000194480 0.000001696 0.000097448 0.000174621 0.000017356 -0.000065073 -0.000111171 0.000000588 -0.000076346 0.000142083 -0.000000576 -0.000097126 -0.000438885 -0.000049674 -0.000068242 0.000021193 -0.000000200 -0.000075549 -0.000058753 0.000000037 -0.000051968 0.000086178 0.000000254 -0.000037516 -0.000057857 -0.000046017 -0.000021405 -0.000034253 0.000024360 -0.000014258 -0.000069163 0.000007503 -0.000001269 -0.000015540 -0.000000175 -0.000005414 0.000004832 -0.000000079 -0.000037107 0.000002145 -0.000000171 0.000060819 0.000113594 0.000001585 0.000004969 0.000081865 0.000006176 192.1298999999999 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000100344 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15216.inp" -scrdir="/scratch/" chk=000100344-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 000100344 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000850 0.000192 0.021369 0.004573 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.790285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.9662793324 170 400 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.355065 0.000000 2.285001 3.705037 0.000000 4.599624 2.344282 2.799064 0.000000 1.428087 4.608357 1.331561 4.098850 0.000000 2.480057 6.052679 2.527995 5.302239 1.458910 0.000000 1.414452 3.006218 2.303266 3.728376 2.263001 3.640807 0.000000 2.248207 2.418129 1.417390 2.397378 2.194001 3.634551 1.389542 0.000000 2.873896 7.021490 3.781574 6.580173 2.509004 1.421834 4.261406 4.649864 0.000000 3.776817 6.719682 3.014650 5.478954 2.485791 1.422650 4.743513 4.374588 2.458899 0.000000 2.494630 3.182653 3.779212 4.685229 3.672784 4.948971 1.489078 2.659543 5.302810 6.154724 0.000000 4.283511 8.377187 4.974548 7.753655 3.794171 2.451539 5.667165 5.979199 1.409639 2.829208 6.701736 0.000000 4.931732 8.125837 4.421247 6.846856 3.778214 2.451725 6.035690 5.767626 2.830076 1.408279 7.390595 2.448945 0.000000 3.699662 1.272878 2.544979 1.380081 3.615313 5.007983 2.575226 1.485017 6.107951 5.540021 3.342571 7.408054 6.948118 0.000000 5.140082 8.867608 5.237016 7.874009 4.292674 2.833900 6.427180 6.452864 2.450060 2.449442 7.630461 1.414825 1.415978 7.774854 0.000000 2.508737 6.855141 4.061065 6.788241 2.730348 2.179321 3.913288 4.617656 1.094362 3.447866 4.699465 2.180606 3.924406 6.102498 3.444907 0.000000 4.102425 6.287095 2.686526 4.745037 2.682430 2.174168 4.783886 4.103666 3.444084 1.094613 6.261598 3.923688 2.184943 5.043741 3.448199 4.342135 0.000000 3.229804 3.010335 4.242700 4.742620 4.294036 5.598665 2.142557 3.028017 6.006100 6.745013 1.103983 7.396084 8.004401 3.399961 8.292642 5.426611 6.779367 0.000000 3.237282 2.988738 4.240574 4.728231 4.298203 5.605861 2.141930 3.020871 6.017297 6.750186 1.103856 7.408042 8.011421 3.384248 8.302654 5.439759 6.781438 1.765027 0.000000 2.559113 4.284340 4.383834 5.690535 3.943696 5.004321 2.141562 3.497304 5.053946 6.334449 1.101740 6.397760 7.445995 4.382715 7.478652 4.267465 6.622592 1.800428 1.800952 0.000000 4.922994 9.174750 5.925582 8.722347 4.677676 3.443053 6.336233 6.818360 2.171823 3.924578 7.207428 1.095370 3.442079 8.279613 2.179514 2.509311 5.019050 7.910667 7.924468 6.749407 0.000000 5.902780 8.764404 5.087658 7.250928 4.654819 3.443369 6.914257 6.486890 3.925432 2.170831 8.317729 3.441974 1.095357 7.538685 2.180685 5.019761 2.516764 8.900235 8.906070 8.445160 4.347882 0.000000 6.209642 9.958584 6.313624 8.910839 5.388079 3.929320 7.513755 7.545392 3.441772 3.441075 8.692907 2.180931 2.181954 8.855741 1.095420 4.350030 4.354700 9.356145 9.366784 8.495484 2.511606 2.512949 0.000000 4.480190 3.241729 2.354109 1.021085 3.681889 4.696670 3.906279 2.517866 6.054041 4.667426 5.095205 7.122987 5.993283 2.080253 7.103065 6.412016 3.842609 5.264887 5.254013 6.004295 8.139448 6.320255 8.107646 0.000000 5.575641 2.598789 3.814798 1.017932 5.116752 6.308064 4.610158 3.342082 7.596359 6.417839 5.403617 8.758249 7.761566 2.078233 8.836187 7.801925 5.619196 5.351513 5.334789 6.457595 9.734754 8.095443 9.858102 1.777308 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:11,15,12,13,9,10,7,6,8,14,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25OO1N2NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s5;s1;s3s7;s6;s6;s7;s9;s10;s2s4s8;s12s13;s9;s10;s11;s11;s11;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4711354 0.3103908 0.2567210 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= 6105 NPrTT= 31720 LenC2= 5514 LenP2D= 18667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -684.007755904548 -683.380399582696 0.627356321853 -684.000481194473 -0.620081611777 -684.258678979953 -0.258197785480 -684.263877498332 -0.005198518379 -684.270728165487 -0.006850667156 -684.272073438212 -0.001345272724 -684.272184096383 -0.000110658172 -684.272263095574 -0.000078999191 -684.272317046017 -0.000053950443 -684.272336554806 -0.000019508788 -684.272339639035 -0.000003084229 -684.272413186153 -0.000073547118 -684.272413232815 -0.000000046662 -684.272413321753 -0.000000088938 -684.272413376741 -0.000000054989 -684.272413396035 -0.000000019293 -684.272413396963 -0.000000000928 -684.272413397032 -0.000000000069 -684.272413397042 -0.000000000010 -684.272413397 20 6.810302072524e+02 -3.395891885210e+03 1.130622985229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 5.86D+02 1.92D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.28D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 6.08D-01 1.20D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 4.32D-04 2.25D-03. 60 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.13D-07 4.63D-05. 12 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.10D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.45D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.739 6.855 148.643 0.023 0.005 58.929 427.021 17.486 320.517 0.043 -0.013 88.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1094.600S 2017-07-25T20:52:51.000+02:00 -18.84767 -18.73083 -14.02019 -14.01656 -10.00901 -10.00348 -9.98744 -9.94795 -9.93949 -9.92072 -9.92029 -9.91988 -9.91931 -9.91916 -9.91046 -1.04626 -0.94127 -0.86493 -0.82390 -0.79510 -0.74504 -0.69920 -0.68875 -0.65389 -0.60638 -0.57313 -0.56217 -0.53893 -0.51580 -0.49709 -0.47290 -0.44787 -0.43550 -0.43170 -0.41600 -0.40374 -0.39082 -0.38609 -0.37446 -0.37123 -0.36347 -0.34689 -0.34559 -0.33864 -0.32414 -0.31338 -0.29297 -0.26062 -0.25579 -0.23975 -0.22659 -0.20818 -0.20407 -0.08745 -0.06263 -0.04888 -0.00025 0.05807 0.05953 0.07720 0.08172 0.09496 0.10042 0.11491 0.11780 0.12332 0.13735 0.14067 0.15072 0.15369 0.17036 0.18277 0.19018 0.20366 0.20527 0.20703 0.22840 0.23485 0.24809 0.25932 0.26009 0.26408 0.27330 0.28096 0.28794 0.29998 0.30492 0.30806 0.32199 0.33178 0.34636 0.35033 0.35210 0.35698 0.36533 0.37752 0.37804 0.38582 0.39489 0.40883 0.41412 0.42679 0.42686 0.44067 0.46884 0.47070 0.47116 0.48334 0.49567 0.50714 0.51126 0.52522 0.54687 0.55729 0.58349 0.61465 0.63515 0.64589 0.64713 0.66515 0.67612 0.69654 0.72369 0.73960 0.78911 0.79605 0.80029 0.83301 0.85984 0.87914 0.88896 0.91557 0.92635 0.94594 0.95143 0.98231 0.99517 1.01275 1.03755 1.04251 1.06161 1.09759 1.11374 1.13420 1.16047 1.17848 1.21221 1.25241 1.27185 1.34395 1.34676 1.45810 1.47764 1.70171 1.75731 22.27384 22.38344 22.48216 22.54076 22.54596 22.59005 22.61248 22.66481 22.67511 22.67886 22.76317 31.45319 31.54372 41.50234 41.56275 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.269165 -0.274375 -0.110128 -0.616080 0.069063 0.312305 0.320318 -0.053579 -0.347066 -0.372692 -0.758331 -0.224861 -0.220819 0.122757 -0.234416 0.259161 0.260911 0.261479 0.262282 0.236454 0.231042 0.231600 0.233290 0.349979 0.330871 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 O O N N C C C C C C C C C C C -0.269165 -0.274375 -0.110128 0.064770 0.069063 0.312305 0.320318 -0.053579 -0.087905 -0.111780 0.001884 0.006181 0.010781 0.122757 -0.001126 0.00000 -1.27451920e+00 -2.01799551e-01 8.90516833e-04 2.35738531e+02 6.85486859e+00 1.48643281e+02 2.33098186e-02 5.13939145e-03 5.89291089e+01 -127.0699 -9.5631 -0.0004 0.0003 0.0007 1.6115 7.0000 42.1316 63.2505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -127.0654 42.1315 63.2450 87.7899 90.4076 162.9910 180.7629 221.9233 270.5667 279.6052 318.9458 401.1680 401.6759 427.3593 490.2239 548.1586 560.1249 614.2595 630.8246 637.1338 639.0124 650.3221 690.3216 698.5392 733.3292 760.9232 782.0105 857.2771 879.7966 936.9483 938.6877 987.5893 988.3918 994.0846 1003.0937 1032.5385 1037.1612 1056.3666 1084.9286 1108.7188 1167.9482 1174.6325 1189.1875 1253.4432 1267.4176 1321.2104 1384.9654 1389.3297 1409.9954 1438.9704 1445.3312 1460.6375 1464.0339 1548.1825 1570.7578 1587.0776 1605.3199 1619.3341 1628.9860 3001.6327 3081.8336 3117.0108 3131.5848 3141.7624 3155.6744 3164.8308 3173.8532 3507.1711 3674.8442 1.0182 3.7997 7.3038 5.2497 4.7750 3.8901 6.0441 4.9386 3.2182 8.0303 5.0436 5.0461 2.8307 5.0165 3.4452 1.4341 5.4400 6.4642 1.9692 1.4435 4.5435 5.6567 5.8133 1.7741 5.7907 8.5255 1.9999 1.2488 13.0299 2.4115 1.4271 1.3843 6.2247 6.7695 1.3263 2.0128 1.4470 2.1964 1.6079 2.5117 4.9584 1.0624 1.1828 5.3236 4.2957 1.3549 7.7921 3.0955 1.4908 2.3406 1.0425 1.1143 2.1820 6.9832 1.4559 6.3382 9.5949 6.2731 4.2152 1.0367 1.0969 1.1006 1.0852 1.0887 1.0931 1.0961 1.1010 1.0453 1.1042 0.0097 0.0040 0.0172 0.0238 0.0230 0.0609 0.1164 0.1433 0.1388 0.3699 0.3023 0.4785 0.2691 0.5398 0.4878 0.2539 1.0056 1.4370 0.4617 0.3452 1.0931 1.4095 1.6322 0.5100 1.8348 2.9084 0.7206 0.5407 5.9423 1.2473 0.7409 0.7955 3.5828 3.9414 0.7863 1.2643 0.9171 1.4441 1.1151 1.8191 3.9851 0.8636 0.9855 4.9279 4.0656 1.3935 8.8060 3.5204 1.7462 2.8555 1.2831 1.4007 2.7556 9.8616 2.1164 9.4062 14.5685 9.6918 6.5903 5.5031 6.1380 6.3005 6.2703 6.3315 6.4136 6.4687 6.5343 7.5753 8.7856 0.1897 0.2203 0.8613 1.0059 12.8090 15.0389 0.5852 0.3258 1.4199 1.3061 0.6836 10.3846 0.0147 0.8732 13.8505 118.1211 3.7859 0.5062 136.9944 6.0989 27.7590 3.8250 50.5383 60.3674 8.0465 1.1526 45.9717 0.0109 10.9496 9.8593 5.7014 0.0187 1.0317 35.8405 0.4481 1.3746 6.3219 5.3757 11.5797 34.0501 10.4840 0.0716 0.5193 32.8045 5.8306 2.6258 8.5539 103.0633 25.9782 14.7039 16.8796 25.9700 31.5454 22.6884 153.7493 3.2957 64.0654 7.4716 350.1273 5.9119 4.5636 8.4843 0.6108 9.3922 18.8308 16.2166 16.2152 40.9246 65.8881 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.31 0.31 0.39 -0.31 0.32 0.01 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 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