Gaussian 09 GINC-KIMIK2131 CBGUSER 000023041 EM64L-G09RevD.01 28-Apr-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 138.1024 1 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23780.inp" -scrdir="/scratch/" chk=000023041.chk nprocshared=8 mem=31GB #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 000023041 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 25 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.361 0.9726 1.5306 1.526 1.5261 1.5273 1.3546 1.3546 1.0934 1.0948 1.0949 1.0934 1.0949 1.0948 1.095 1.096 1.095 1.3948 1.0831 1.3949 1.0807 1.3949 1.0869 1.3948 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 25 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 108.9137 108.7546 108.7694 112.2114 110.8466 108.1508 108.1221 116.924 116.889 126.187 110.0137 108.6925 108.0596 111.0585 108.9224 110.0433 109.9617 108.0635 108.6892 108.9821 111.0188 110.0755 109.663 107.6843 109.6457 108.2409 113.1638 108.2791 116.9068 124.495 118.5981 116.9062 127.0008 116.093 120.0033 119.3 120.6967 119.9995 119.7268 120.2737 119.965 120.0378 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 10 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 9 0.0372 179.9843 59.9977 -120.0573 -60.8206 119.1243 179.6016 -0.4535 -65.7522 56.0471 175.4459 53.7793 175.5786 -65.0226 172.1449 -66.0557 53.3431 65.4272 -175.7262 -56.2885 -54.0954 64.7511 -175.8111 -172.4785 -53.6319 65.8058 62.6215 -179.8099 -62.2051 -177.4226 -59.854 57.7508 -57.3339 60.2347 177.8395 179.943 0.0366 0.0038 -179.9026 -179.9476 0.0294 -0.0084 179.9686 0.003 -179.9935 179.9152 -0.0814 0.0062 -179.9926 -179.9733 0.0279 179.9424 -0.0047 -0.0611 179.9917 -179.9471 0.0 0.0517 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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= 4465 NPrTT= 22428 LenC2= 4290 LenP2D= 15219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.07D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00256 0.01681 0.02157 0.02157 0.02157 0.02166 0.02208 0.02265 0.02414 0.02461 0.02629 0.04943 0.05299 0.05729 0.05771 0.05773 0.05842 0.05861 0.05902 0.06505 0.13657 0.15217 0.15476 0.15956 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16101 0.16351 0.16603 0.20008 0.22074 0.23497 0.24567 0.27865 0.29792 0.29897 0.30601 0.33942 0.34124 0.34222 0.34241 0.34255 0.34262 0.34268 0.34425 0.34457 0.35160 0.35193 0.35237 0.35565 0.38212 0.42651 0.44833 0.45997 0.46506 0.51222 0.52823 0.53522 0.55395 RFO step: Lambda=-4.26802718D-06. 1 2 3 0.00260222 0.00000281 0.00000000 0.00000221 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.61715 1.87130 2.89371 2.90225 2.90232 2.88761 2.67316 2.67070 2.07526 2.07822 2.08139 2.07518 2.08139 2.07824 2.07756 2.07942 2.07756 2.65814 2.06967 2.65700 2.06388 2.68309 2.07078 2.67603 2.06543 1.97708 1.91566 1.91584 1.96331 1.91347 1.87732 1.87724 2.06383 2.11888 2.10047 1.91045 1.89379 1.90135 1.91093 1.91766 1.92939 1.91050 1.90130 1.89376 1.91772 1.91096 1.92934 1.91266 1.88441 1.91266 1.91281 1.92786 1.91292 2.09441 2.13036 2.05841 2.08924 2.13633 2.05762 2.09104 2.08539 2.10675 2.09875 2.11051 2.07392 2.16285 2.02788 2.09245 0.00014 -3.14154 1.05148 -2.08987 -1.05275 2.08909 3.14095 -0.00040 -1.05638 1.02810 3.12959 1.04928 3.13376 -1.04793 3.08556 -1.11314 0.98835 1.05615 -3.12975 -1.02837 -1.04940 1.04787 -3.13393 -3.08574 -0.98846 1.11292 1.05938 -3.14133 -1.05873 -3.11222 -1.02975 1.05285 -1.05237 1.03010 3.11271 -3.14152 -0.00020 -0.00017 3.14115 3.14158 0.00015 0.00024 -3.14118 -0.00004 3.14159 -3.14137 0.00026 -0.00010 3.14154 3.14133 -0.00022 -3.14151 0.00017 0.00005 -3.14146 3.14157 -0.00011 -0.00007 3.14144 0.00005 -0.00016 -0.00079 0.00036 0.00034 0.00055 -0.00067 0.00008 0.00004 0.00000 -0.00008 0.00007 -0.00008 0.00000 -0.00002 -0.00005 -0.00002 0.00042 -0.00003 0.00014 -0.00008 0.00015 0.00001 0.00017 0.00002 0.00014 -0.00004 -0.00008 0.00004 0.00000 0.00003 0.00006 -0.00018 -0.00006 0.00024 0.00000 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00005 0.00007 0.00005 -0.00009 0.00002 -0.00010 -0.00011 0.00005 0.00006 -0.00003 0.00016 -0.00013 0.00008 -0.00009 0.00001 -0.00003 0.00007 -0.00004 -0.00014 0.00029 -0.00015 0.00000 0.00000 -0.00003 -0.00004 0.00005 0.00005 0.00001 0.00000 0.00003 0.00007 0.00005 -0.00010 -0.00006 -0.00008 -0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00006 0.00008 0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00003 -0.00002 -0.00006 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00006 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00005 0.00006 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00004 0.00001 0.00001 0.00026 0.00027 0.00028 0.00015 0.00016 0.00017 0.00025 0.00026 0.00027 -0.00027 -0.00029 -0.00028 -0.00016 -0.00018 -0.00017 -0.00026 -0.00028 -0.00027 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00033 -0.00308 0.00139 0.00131 0.00175 -0.00136 0.00008 0.00003 0.00000 -0.00030 0.00009 -0.00031 -0.00001 -0.00005 -0.00020 -0.00006 0.00080 -0.00012 0.00009 -0.00029 0.00013 -0.00005 0.00039 0.00000 0.00101 -0.00036 -0.00065 0.00056 -0.00042 0.00042 0.00046 -0.00018 -0.00031 0.00049 0.00013 -0.00015 0.00000 0.00039 -0.00015 -0.00021 0.00000 0.00003 -0.00014 -0.00014 0.00039 -0.00013 0.00046 0.00001 0.00047 -0.00080 0.00072 -0.00088 -0.00037 0.00012 0.00025 -0.00003 0.00069 -0.00066 0.00041 -0.00049 0.00008 0.00001 0.00051 -0.00052 -0.00067 0.00118 -0.00051 -0.00007 0.00004 0.00260 0.00217 0.00376 0.00332 0.00325 0.00282 -0.00301 -0.00256 -0.00290 -0.00430 -0.00385 -0.00419 -0.00374 -0.00329 -0.00363 0.00248 0.00232 0.00210 0.00359 0.00344 0.00321 0.00306 0.00290 0.00268 0.00062 -0.00008 -0.00086 0.00080 0.00011 -0.00068 0.00077 0.00008 -0.00071 -0.00026 0.00006 0.00017 0.00049 0.00019 0.00006 -0.00025 -0.00038 0.00001 0.00004 -0.00029 -0.00026 0.00015 0.00006 0.00027 0.00019 0.00000 -0.00012 -0.00003 -0.00015 -0.00007 0.00004 0.00001 0.00012 0.00009 -0.00033 -0.00302 0.00137 0.00129 0.00176 -0.00135 0.00008 0.00004 0.00000 -0.00029 0.00010 -0.00030 -0.00001 -0.00005 -0.00019 -0.00006 0.00081 -0.00011 0.00011 -0.00028 0.00015 -0.00004 0.00039 0.00001 0.00100 -0.00042 -0.00071 0.00057 -0.00041 0.00047 0.00052 -0.00023 -0.00029 0.00052 0.00012 -0.00016 0.00000 0.00040 -0.00016 -0.00020 -0.00002 0.00004 -0.00014 -0.00015 0.00040 -0.00013 0.00046 0.00002 0.00047 -0.00081 0.00072 -0.00089 -0.00040 0.00014 0.00026 -0.00005 0.00072 -0.00067 0.00041 -0.00049 0.00008 0.00001 0.00049 -0.00050 -0.00067 0.00116 -0.00050 -0.00007 0.00004 0.00258 0.00214 0.00380 0.00336 0.00327 0.00282 -0.00275 -0.00229 -0.00262 -0.00415 -0.00369 -0.00402 -0.00349 -0.00303 -0.00336 0.00221 0.00204 0.00182 0.00343 0.00326 0.00304 0.00280 0.00262 0.00241 0.00061 -0.00009 -0.00088 0.00076 0.00006 -0.00072 0.00080 0.00010 -0.00069 -0.00026 0.00005 0.00018 0.00050 0.00020 0.00007 -0.00026 -0.00039 0.00001 0.00004 -0.00029 -0.00027 0.00015 0.00007 0.00027 0.00019 0.00000 -0.00012 -0.00003 -0.00015 -0.00007 0.00004 0.00001 0.00012 2.61725 1.87097 2.89069 2.90361 2.90361 2.88936 2.67182 2.67078 2.07530 2.07822 2.08110 2.07528 2.08109 2.07823 2.07751 2.07923 2.07750 2.65895 2.06955 2.65711 2.06360 2.68325 2.07074 2.67642 2.06544 1.97808 1.91524 1.91512 1.96388 1.91306 1.87779 1.87775 2.06360 2.11859 2.10100 1.91056 1.89363 1.90135 1.91133 1.91750 1.92919 1.91049 1.90134 1.89361 1.91756 1.91136 1.92921 1.91312 1.88443 1.91312 1.91200 1.92858 1.91203 2.09402 2.13050 2.05867 2.08919 2.13705 2.05694 2.09145 2.08490 2.10683 2.09876 2.11101 2.07342 2.16219 2.02904 2.09196 0.00007 -3.14150 1.05406 -2.08773 -1.04895 2.09245 -3.13897 0.00243 -1.05913 1.02581 3.12697 1.04513 3.13007 -1.05195 3.08207 -1.11617 0.98499 1.05836 -3.12772 -1.02655 -1.04597 1.05113 -3.13089 -3.08294 -0.98584 1.11533 1.05998 -3.14142 -1.05961 -3.11147 -1.02969 1.05213 -1.05157 1.03021 3.11202 3.14141 -0.00014 0.00001 -3.14154 -3.14141 0.00022 -0.00002 -3.14157 -0.00003 -3.14155 3.14152 0.00000 0.00005 -3.14158 -3.14159 -0.00003 -3.14151 0.00005 0.00001 3.14158 3.14150 -0.00007 -0.00005 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000787 0.000136 0.009021 0.002602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.298620e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 25 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.3849 0.9902 1.5313 1.5358 1.5358 1.5281 1.4146 1.4133 1.0982 1.0997 1.1014 1.0981 1.1014 1.0998 1.0994 1.1004 1.0994 1.4066 1.0952 1.406 1.0922 1.4198 1.0958 1.4161 1.093 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0007|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 25 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 113.2785 109.7592 109.7693 112.4893 109.6336 107.5626 107.5578 118.2487 121.4029 120.3483 109.4605 108.506 108.9396 109.4882 109.874 110.546 109.4638 108.9364 108.5044 109.877 109.4897 110.543 109.5876 107.9686 109.5871 109.5958 110.458 109.6021 120.001 122.0607 117.9384 119.7047 122.4026 117.8927 119.8077 119.4842 120.7082 120.2496 120.9235 118.8268 123.9224 116.1889 119.8887 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 25 25 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 10 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 0.0079 -179.9971 60.2452 -119.7405 -60.3184 119.6959 -180.037 -0.0227 -60.5262 58.9056 179.3124 60.1194 179.5513 -60.0419 176.7898 -63.7783 56.6285 60.5132 -179.3217 -58.9215 -60.1264 60.0387 -179.561 -176.7998 -56.6347 63.7656 60.6978 -179.9852 -60.6609 -178.3173 -59.0004 60.3239 -60.2963 59.0206 178.3449 180.0044 -0.0112 -0.0097 -180.0254 -180.0009 0.0089 0.0136 -179.9765 -0.0021 -180.0 180.0129 0.015 -0.0057 -180.0032 -180.0151 -0.0125 -179.9952 0.01 0.0026 180.0078 179.9988 -0.006 -0.0038 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 138.1024 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596916 0.000000 4.066312 1.530604 0.000000 6.257200 1.525993 2.484619 0.000000 6.256633 1.526083 2.484921 2.512979 0.000000 6.334061 1.527339 2.538300 2.472558 2.472181 0.000000 3.658187 2.460739 1.354571 2.956756 2.964464 3.778778 0.000000 3.658780 2.460318 1.354617 3.497670 3.490874 2.728414 2.415909 0.000000 2.386297 3.739055 2.343154 4.247361 4.252128 4.879952 1.394805 2.789636 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85944 0.95156 0.88568 1.03802 1.13617 1.30312 0.25488 0.30920 0.50517 1.15945 0.83077 0.82395 0.83563 1.00545 0.99582 0.99103 0.23304 0.17777 0.17783 1.17431 0.81388 0.76095 0.27729 0.73126 0.98060 0.90573 -0.19656 -0.29012 0.22897 1.17429 0.81418 0.74042 0.71088 0.95579 0.92744 0.79304 0.18682 0.16534 0.09597 1.17430 0.81418 0.74043 0.71111 0.95591 0.93092 0.78934 0.18653 0.16825 0.09337 1.17429 0.81418 0.73891 0.72404 0.93915 0.74822 0.99000 0.21356 0.06284 0.20571 1.17425 0.81405 0.75175 0.49002 0.94082 0.94415 0.79038 0.12626 0.08114 0.21869 1.17426 0.81401 0.74953 0.54288 0.94476 0.95020 0.78006 0.01748 0.13178 0.23728 1.17428 0.81406 0.74613 0.57042 0.92435 0.93358 0.79767 0.14022 0.11608 0.24689 1.17430 0.81404 0.75010 0.56454 0.92511 0.94622 0.77486 0.10336 0.12812 0.21676 1.17440 0.81398 0.78290 0.26232 0.79359 0.97431 0.79662 -0.01284 -0.10899 0.17956 0.51139 0.21984 0.50801 0.20777 0.51098 0.22763 0.51136 0.21938 0.51099 0.22758 0.50807 0.20804 0.50926 0.21138 0.51031 0.21893 0.50920 0.21091 0.51679 0.22369 0.51756 0.19945 0.51436 0.22894 0.51011 0.20132 0.48932 0.13478 -6.7234 -1.5893 -0.0033 6.9087 -32.7957 -49.5263 -62.1267 -7.8453 -0.0057 0.0020 15.3539 -1.3767 -13.9771 -7.8453 -0.0057 0.0020 -17.7157 2.5103 -0.0195 9.8639 -30.1352 0.0141 -8.9150 -0.2672 0.0107 0.0143 -1486.0855 -393.9744 -207.4370 -135.9602 -0.1837 -1.6873 0.0423 0.1299 -0.0364 -301.2320 -318.2615 -115.6576 -0.0101 -0.0927 5.7250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.733704 0.000000 4.202434 1.531286 0.000000 6.415275 1.535803 2.508711 0.000000 6.415584 1.535843 2.508899 2.510499 0.000000 6.478858 1.528055 2.543590 2.471825 2.471781 0.000000 3.738853 2.529094 1.414577 3.041813 3.042694 3.850014 0.000000 3.677249 2.568546 1.413274 3.611193 3.611043 2.859573 2.453278 0.000000 2.475627 3.830227 2.443250 4.350285 4.351058 4.986176 1.406628 2.831977 0.000000 2.377910 3.853287 2.437946 4.763475 4.763459 4.264753 2.824725 1.406024 2.454606 0.000000 1.384938 4.350623 2.819730 5.068480 5.068818 5.154779 2.445419 2.447098 1.419832 1.416093 0.000000 6.273722 2.165292 2.744781 1.098181 2.741825 3.433556 2.725277 4.032793 4.001210 4.982648 4.975874 0.000000 6.245074 2.154141 2.717408 1.099747 3.458550 2.714933 3.335153 3.506999 4.443741 4.571591 4.966939 1.794789 0.000000 7.489734 2.160996 3.460850 1.101427 2.734536 2.661035 4.056795 4.505712 5.406309 5.748771 6.130600 1.800426 1.809091 0.000000 6.273991 2.165337 2.744934 2.741926 1.098138 3.433518 2.726259 4.032615 4.002030 4.982583 4.976177 2.514212 3.740242 3.084753 0.000000 7.489985 2.160988 3.460961 2.734469 1.101425 2.660976 4.057426 4.505579 5.406907 5.748747 6.130864 3.084577 3.736246 2.495267 1.800422 0.000000 6.245712 2.154162 2.717746 3.458537 1.099757 2.714743 3.336635 3.506743 4.445153 4.571606 4.967619 3.740191 4.282842 3.736263 1.794778 1.809065 0.000000 6.370272 2.161023 2.793252 3.437802 2.698745 1.099397 4.129168 2.781576 5.120055 4.107614 5.113089 4.287027 3.723863 3.671148 3.719742 2.994914 2.475760 0.000000 7.536524 2.140847 3.475289 2.663481 2.663585 1.100381 4.656513 3.950919 5.899117 5.356943 6.192704 3.657028 3.049325 2.377505 3.657117 2.377600 3.049335 1.797491 0.000000 6.369738 2.161018 2.792950 2.699043 3.437786 1.099400 4.128589 2.781345 5.119397 4.107258 5.112559 3.720038 2.476247 2.995300 4.287048 3.671209 3.723594 1.806175 1.797563 0.000000 4.619575 2.753035 2.201204 2.916635 2.918192 4.249458 1.095220 3.457911 2.149811 3.919588 3.425137 2.256168 3.433958 3.814765 2.258222 3.815915 3.436343 4.653916 4.854194 4.653200 0.000000 4.523787 2.822767 2.200999 3.913523 3.913192 2.493383 3.457388 1.092160 3.923645 2.146271 3.421761 4.573593 3.731669 4.634436 4.573263 4.634150 3.731031 2.246037 3.572375 2.245972 4.385641 0.000000 2.760093 4.695795 3.433316 5.044087 5.045094 5.964622 2.167187 3.927758 1.095810 3.452269 2.192208 4.488791 5.184640 6.074974 4.489912 6.075783 5.186453 6.134633 6.816510 6.133889 2.459139 5.019454 0.000000 2.570182 4.745002 3.436029 5.682429 5.682258 4.893338 3.917528 2.179670 3.437353 1.092978 2.166211 5.993301 5.392523 6.626542 5.993081 6.626389 5.392240 4.610704 5.992148 4.610438 5.012195 2.478784 4.346647 0.000000 0.990247 6.229723 4.720402 6.801064 6.801526 7.136625 3.975186 4.434697 2.582648 3.243451 1.995651 6.503721 6.685694 7.884918 6.504164 7.885300 6.686611 7.085942 8.157222 7.085352 4.682919 5.363948 2.447582 3.551057 0.000000 2.5254326 0.6339375 0.5695880 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= 136 136 136 136 136 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 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= 4465 NPrTT= 22428 LenC2= 4282 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.96D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.221655294908 -480.262915114235 -0.041259819327 -480.406534913959 -0.143619799725 -480.415371817760 -0.008836903801 -480.425474355870 -0.010102538110 -480.426817240391 -0.001342884520 -480.426837075309 -0.000019834918 -480.426841018064 -0.000003942755 -480.426730153042 0.000110865021 -480.426730331123 -0.000000178080 -480.426730411189 -0.000000080066 -480.426730484451 -0.000000073262 -480.426730487142 -0.000000002691 -480.426730487214 -0.000000000072 -480.426730487268 -0.000000000054 -480.426730487267 0.000000000001 -480.426730487 16 4.787092096230e+02 -2.367511431976e+03 7.767215068806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64520501e+00 -6.25289814e-01 -1.28995558e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012931858 0.016980797 -0.000033798 0.001045631 -0.000270451 -0.000004212 -0.071910381 0.008068243 0.000016677 -0.006427202 0.001573409 -0.002259301 -0.006186379 0.001382049 0.002392667 -0.006924277 -0.005996329 0.000010433 0.027163012 -0.033169092 -0.000180550 0.035670126 0.032121010 -0.000051802 -0.006455084 -0.017658898 -0.000008704 0.007469807 0.018014994 -0.000012972 0.000806858 -0.001208098 0.000099569 0.002628079 -0.002315096 0.001012897 0.002095064 0.000023277 0.002498110 -0.005008391 -0.000479176 0.001405947 0.002596243 -0.002349982 -0.001041727 -0.005018683 -0.000482722 -0.001439565 0.002076944 0.000123716 -0.002533899 0.002489233 0.002802874 -0.000106337 -0.003866167 -0.001245667 0.000008938 0.002487631 0.002817089 0.000159221 -0.003994281 -0.005157244 0.000044987 -0.005834342 0.002472291 0.000027249 0.003583025 -0.005680928 -0.000003283 0.004663265 0.002315875 0.000002704 0.013918411 -0.012681941 -0.000003248 0.071910381 0.012332491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.440594797477 -480.440844725017 -0.000249927540 -480.440838610567 0.000006114450 -480.440846745849 -0.000008135282 -480.440762396876 0.000084348972 -480.440762547151 -0.000000150275 -480.440762596490 -0.000000049339 -480.440762689031 -0.000000092541 -480.440762694556 -0.000000005524 -480.440762694666 -0.000000000110 -480.440762694737 -0.000000000072 -480.440762694739 -0.000000000002 -480.440762695 12 4.779904913117e+02 -2.345197685489e+03 7.661142542938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 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 -18.921002 -14.294527 -10.110863 -10.105278 -10.105082 -10.102610 -10.102606 -10.066721 -10.063625 -10.053738 -10.045489 -1.104277 -1.090374 -0.927637 -0.846715 -0.836748 -0.833890 -0.823782 -0.760390 -0.712576 -0.692362 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85943 0.95076 0.89557 1.01237 1.14635 1.30034 0.24783 0.33915 0.51004 1.15946 0.83079 0.82437 0.83593 0.99405 0.99834 0.99198 0.23248 0.17880 0.18548 1.17436 0.81404 0.75172 0.35064 0.72356 0.95021 0.89546 -0.18860 -0.23653 0.24366 1.17432 0.81418 0.74019 0.71406 0.94961 0.92440 0.79015 0.18338 0.16845 0.09578 1.17432 0.81418 0.74019 0.71408 0.94958 0.92676 0.78780 0.18334 0.16999 0.09428 1.17429 0.81420 0.73837 0.72196 0.93498 0.74770 0.98904 0.20399 0.06285 0.20682 1.17435 0.81410 0.75326 0.51287 0.92614 0.92424 0.77607 0.11111 0.06828 0.23506 1.17436 0.81405 0.75117 0.56113 0.92880 0.93015 0.76756 0.01978 0.12658 0.24460 1.17432 0.81412 0.74609 0.56477 0.91122 0.92728 0.79374 0.10682 0.11303 0.24744 1.17434 0.81407 0.75153 0.57193 0.91731 0.93659 0.77196 0.08508 0.11028 0.22048 1.17448 0.81403 0.78099 0.31195 0.77584 0.96346 0.78438 -0.01663 -0.07960 0.18700 0.50943 0.22018 0.50613 0.21202 0.50770 0.23342 0.50944 0.22009 0.50770 0.23342 0.50612 0.21205 0.50745 0.21478 0.50776 0.22709 0.50744 0.21477 0.51332 0.24604 0.51468 0.22214 0.50937 0.23551 0.50612 0.20828 0.47653 0.14144 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 N C C C C C C C C C H H H H H H H H H H H H H H -0.394117 -0.231685 0.521486 -0.554511 -0.554530 -0.594221 -0.295489 -0.318186 -0.398824 -0.353575 0.304092 0.270394 0.281852 0.258879 0.270472 0.258884 0.281827 0.277775 0.265142 0.277783 0.240639 0.263174 0.255120 0.285595 0.382024 1.00000 -2.55910097e+00 -6.38059466e-01 -3.02290544e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5046 -1.6218 -0.0077 6.7037 -28.4106 -50.0185 -62.7064 -8.0663 -0.0332 0.0573 18.6345 -2.9733 -15.6612 -8.0663 -0.0332 0.0573 -7.6263 2.7957 -0.0146 9.6001 -32.9300 -0.1559 -10.2672 -0.4311 0.0224 0.0893 -1468.1208 -404.2691 -208.6762 -149.6313 -0.7477 -4.3822 -0.2314 0.0108 -0.6539 -318.0185 -334.9458 -117.5237 0.0674 -0.1007 5.9991 0 -480.4407627 5.69E-9 2.253E-4 13.8543249,-2.2106028,-11.6437221,-5.9970858,-0.0246859,0.0426098 C01 [X(C9H14N1O1)] -2.3426365 -0.6170686 -0.0029262 @ 0.000064563 -0.000395963 -0.000002638 0.000931683 0.000138309 0.000006465 -0.000156768 -0.000751722 0.000005172 -0.000027238 -0.000251571 0.000315339 -0.000015805 -0.000222749 -0.000317888 0.000032471 0.000477444 -0.000002773 -0.000939801 0.000328898 0.000002161 -0.000420814 0.000103698 0.000002497 0.000354670 0.000030712 -0.000005726 -0.000137606 0.000146551 0.000000310 0.000269779 0.000262919 0.000001715 -0.000038030 -0.000057645 -0.000039093 -0.000021283 0.000044887 -0.000015286 0.000077422 -0.000007436 0.000014836 -0.000019067 -0.000076245 0.000047050 0.000078747 -0.000012297 -0.000012572 -0.000018690 0.000043016 0.000018874 -0.000113691 -0.000014686 -0.000029251 0.000039941 0.000084279 0.000004899 -0.000119858 -0.000017035 0.000029004 0.000006298 0.000028518 -0.000016063 0.000167169 -0.000011544 -0.000010009 -0.000041530 -0.000029880 0.000000177 0.000053676 -0.000014203 0.000001755 -0.000006235 0.000173747 0.000001043 138.1024 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000023041 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 1 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24464.inp" -scrdir="/scratch/" chk=000023041-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023041 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000919 0.000223 0.004278 0.001473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.468233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.6521648270 138 320 138 41 41 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 0 138.1024 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.733704 0.000000 4.202434 1.531285 0.000000 6.415275 1.535804 2.508711 0.000000 6.415584 1.535843 2.508899 2.510499 0.000000 6.478858 1.528055 2.543590 2.471825 2.471782 0.000000 3.738853 2.529094 1.414577 3.041812 3.042694 3.850015 0.000000 3.677249 2.568546 1.413275 3.611193 3.611043 2.859573 2.453279 0.000000 2.475626 3.830228 2.443250 4.350285 4.351059 4.986177 1.406628 2.831977 0.000000 2.377909 3.853287 2.437946 4.763475 4.763460 4.264753 2.824725 1.406024 2.454605 0.000000 1.384938 4.350623 2.819730 5.068480 5.068818 5.154779 2.445420 2.447098 1.419832 1.416093 0.000000 6.273721 2.165292 2.744781 1.098181 2.741824 3.433555 2.725276 4.032793 4.001210 4.982648 4.975874 0.000000 6.245073 2.154142 2.717407 1.099747 3.458550 2.714933 3.335153 3.506999 4.443741 4.571591 4.966939 1.794789 0.000000 7.489734 2.160997 3.460850 1.101427 2.734536 2.661036 4.056795 4.505712 5.406310 5.748771 6.130601 1.800426 1.809091 0.000000 6.273991 2.165338 2.744934 2.741925 1.098138 3.433518 2.726258 4.032615 4.002031 4.982583 4.976177 2.514211 3.740242 3.084752 0.000000 7.489985 2.160989 3.460962 2.734470 1.101425 2.660977 4.057425 4.505580 5.406908 5.748748 6.130864 3.084577 3.736247 2.495267 1.800422 0.000000 6.245712 2.154161 2.717746 3.458537 1.099757 2.714744 3.336635 3.506743 4.445153 4.571606 4.967619 3.740191 4.282842 3.736262 1.794778 1.809064 0.000000 6.370272 2.161022 2.793252 3.437803 2.698746 1.099398 4.129168 2.781575 5.120055 4.107614 5.113088 4.287026 3.723863 3.671148 3.719742 2.994914 2.475761 0.000000 7.536524 2.140847 3.475290 2.663482 2.663586 1.100381 4.656513 3.950919 5.899117 5.356944 6.192705 3.657028 3.049325 2.377505 3.657117 2.377601 3.049336 1.797492 0.000000 6.369738 2.161017 2.792950 2.699044 3.437786 1.099399 4.128589 2.781345 5.119397 4.107258 5.112559 3.720038 2.476246 2.995301 4.287048 3.671210 3.723594 1.806174 1.797564 0.000000 4.619574 2.753035 2.201203 2.916635 2.918192 4.249458 1.095220 3.457912 2.149811 3.919588 3.425137 2.256167 3.433957 3.814764 2.258222 3.815915 3.436343 4.653916 4.854195 4.653200 0.000000 4.523787 2.822767 2.200999 3.913523 3.913192 2.493383 3.457388 1.092160 3.923645 2.146271 3.421761 4.573592 3.731669 4.634437 4.573263 4.634151 3.731031 2.246037 3.572376 2.245972 4.385641 0.000000 2.760093 4.695795 3.433316 5.044087 5.045094 5.964622 2.167187 3.927759 1.095810 3.452269 2.192209 4.488790 5.184640 6.074974 4.489912 6.075783 5.186452 6.134633 6.816510 6.133889 2.459139 5.019454 0.000000 2.570182 4.745002 3.436029 5.682429 5.682259 4.893338 3.917529 2.179670 3.437353 1.092979 2.166211 5.993301 5.392523 6.626542 5.993082 6.626390 5.392241 4.610704 5.992149 4.610437 5.012195 2.478784 4.346647 0.000000 0.990247 6.229724 4.720402 6.801064 6.801526 7.136625 3.975187 4.434697 2.582648 3.243450 1.995651 6.503721 6.685694 7.884919 6.504164 7.885300 6.686611 7.085942 8.157222 7.085351 4.682919 5.363948 2.447583 3.551057 0.000000 C9H14NO(1+) 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 0 138.1024 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5254323 0.6339375 0.5695880 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= 4465 NPrTT= 22428 LenC2= 4282 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.96D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.239440090178 -480.262920977596 -0.023480887418 -480.411803493105 -0.148882515509 -480.418271561854 -0.006468068749 -480.439202658105 -0.020931096251 -480.440816343613 -0.001613685508 -480.440847339880 -0.000030996266 -480.440857924778 -0.000010584899 -480.440760438470 0.000097486309 -480.440760561977 -0.000000123508 -480.440760723065 -0.000000161088 -480.440760774923 -0.000000051858 -480.440760780497 -0.000000005574 -480.440760780637 -0.000000000141 -480.440760780684 -0.000000000047 -480.440760780704 -0.000000000020 -480.440760781 16 4.779905017790e+02 -2.345197662053e+03 7.661142346661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 9591 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= 5.10D-15 1.28D-09 XBig12= 2.56D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 6.80D+01 1.75D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 2.59D-01 6.59D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 6.27D-05 8.56D-04. 35 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 4.66D-09 8.14D-06. 4 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.15D-13 7.11D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 1.48D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.403 1.332 101.405 0.000 0.000 62.754 253.990 -1.054 201.325 0.002 -0.002 94.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626.500S 2017-04-28T06:01:16.000+02:00 -18.92100 -14.29453 -10.11086 -10.10528 -10.10508 -10.10261 -10.10261 -10.06672 -10.06363 -10.05374 -10.04549 -1.10428 -1.09037 -0.92764 -0.84671 -0.83675 -0.83389 -0.82378 -0.76039 -0.71258 -0.69236 -0.65098 -0.63600 -0.62272 -0.61926 -0.56533 -0.55615 -0.55091 -0.54333 -0.53705 -0.52403 -0.51807 -0.51582 -0.51027 -0.49686 -0.49622 -0.46598 -0.43809 -0.42850 -0.37747 -0.33945 -0.18805 -0.17994 -0.13592 -0.09563 -0.08739 -0.08466 -0.08386 -0.07198 -0.04535 -0.04331 -0.02770 -0.02123 -0.01461 -0.00833 -0.00302 0.00908 0.02279 0.02811 0.03465 0.04929 0.06334 0.07147 0.07394 0.08447 0.10967 0.11377 0.13130 0.13426 0.13531 0.15098 0.15958 0.17210 0.17303 0.18400 0.20639 0.21325 0.21930 0.22239 0.23890 0.25037 0.26072 0.26541 0.28274 0.28769 0.29008 0.31309 0.33358 0.35718 0.37124 0.37836 0.41513 0.46972 0.48634 0.50904 0.51709 0.52692 0.54605 0.58578 0.58620 0.61963 0.68899 0.69827 0.74987 0.76179 0.77062 0.79037 0.79351 0.84393 0.88353 0.89278 0.90984 0.92195 0.92690 0.94304 0.96889 0.97665 0.99802 1.00491 1.03767 1.06140 1.09012 1.17242 1.20998 1.33115 1.44026 1.60605 22.14403 22.35509 22.38705 22.40383 22.41764 22.42720 22.48318 22.55627 22.62724 31.32517 41.39151 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 N C C C C C C C C C H H H H H H H H H H H H H H -0.394119 -0.231674 0.521461 -0.554521 -0.554537 -0.594226 -0.295493 -0.318162 -0.398837 -0.353553 0.304089 0.270394 0.281852 0.258881 0.270473 0.258883 0.281825 0.277776 0.265146 0.277784 0.240639 0.263177 0.255124 0.285592 0.382026 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.012093 -0.231674 0.521461 0.256606 0.256644 0.226480 -0.054854 -0.054985 -0.143713 -0.067961 0.304089 1.00000 2.33637906e+00 -6.40285402e-01 -1.25312853e-04 1.41402623e+02 1.33243437e+00 1.01404996e+02 1.23446656e-04 -4.38551533e-04 6.27535030e+01 -15.3009 -12.2996 -6.4655 -0.0005 -0.0005 0.0005 48.4774 92.4824 168.8646 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 48.4541 92.4822 168.8331 214.6359 243.0295 247.9134 301.2278 341.4727 342.3922 376.1714 399.6723 410.5085 420.0739 446.1978 469.2524 511.1948 538.2834 630.3998 645.6024 709.3025 804.4096 806.3714 826.3435 832.4576 913.5162 936.0236 937.9680 959.9975 993.1532 1042.9980 1094.0164 1103.0150 1103.4713 1123.3723 1151.6769 1196.3907 1215.0953 1221.2350 1249.8802 1283.8931 1324.1690 1402.0750 1418.3573 1421.0282 1434.8257 1449.6963 1455.0100 1462.2954 1467.2599 1476.9559 1486.0639 1499.2589 1503.7684 1595.8891 1624.2383 3027.8999 3029.7261 3034.4033 3137.1308 3142.7307 3144.5017 3150.9801 3155.3117 3156.4762 3161.3055 3165.1233 3173.9730 3191.6641 3576.2995 3.1754 3.7968 1.1254 2.5821 3.1047 1.1757 3.4900 3.0939 1.0695 2.7150 3.3823 1.9099 1.4389 3.0033 3.1192 3.3294 2.4737 6.9916 4.6813 3.8384 1.2932 4.1485 4.6461 1.5937 2.5740 2.7031 1.3875 1.3446 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