Gaussian 09 GINC-KIMIK2070 CBGUSER 000000791 EM64L-G09RevD.01 11-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 118.0697 0 1 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16811.inp" -scrdir="/scratch/" chk=000000791.chk nprocshared=4 mem=3GB #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 000000791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 22 9 5 20 21 5 6 7 10 9 11 8 12 13 14 15 16 17 18 19 1.3585 0.9809 1.225 1.4658 1.0187 1.0193 1.5495 1.547 1.5368 1.0989 1.5225 1.0947 1.5228 1.0977 1.0968 1.0961 1.0946 1.0939 1.0943 1.0948 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 20 5 5 5 6 6 7 3 3 3 4 4 9 4 4 4 8 8 12 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 22 20 21 21 6 7 10 7 10 10 4 9 11 9 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 111.8763 110.6613 109.7627 106.3423 114.1916 111.1869 107.6761 109.9452 106.8891 106.5483 112.0486 105.6202 108.9161 110.6679 111.4154 107.9273 115.1673 108.5323 109.9667 107.7857 108.804 106.1896 109.9568 112.0757 112.2419 107.0293 106.756 108.5098 110.9084 110.1116 111.4007 108.1119 108.5245 107.6644 122.6524 112.4334 124.9019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 21 21 21 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 11 4 4 4 12 12 12 13 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 2 5 4 9 11 4 9 11 3 9 11 3 9 11 3 9 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 -0.554 -179.3316 -63.7832 56.7901 172.4909 179.1505 -60.2763 55.4246 -64.0698 178.3318 58.2437 61.0442 -56.5542 -176.6424 177.4121 59.8137 -60.2745 -59.3688 179.7363 63.9725 174.8626 53.9678 -61.796 59.5958 -61.2991 -177.0629 174.608 -66.4787 55.9314 -57.9326 60.9807 -176.6092 57.5501 176.4634 -61.1265 174.5452 -4.1998 -63.9837 117.2713 58.1702 -120.5747 -54.6725 -174.2953 66.3258 66.6283 -52.9944 -172.3734 -178.6285 61.7488 -57.6302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3151 LenP2D= 11362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00177 0.00298 0.00303 0.00403 0.00521 0.02196 0.02728 0.03493 0.03512 0.03750 0.04511 0.04687 0.04851 0.05209 0.05320 0.05470 0.05562 0.05573 0.05585 0.06298 0.08672 0.12321 0.14401 0.15819 0.15999 0.16002 0.16006 0.16029 0.16065 0.16077 0.16228 0.16762 0.17900 0.18820 0.19353 0.22893 0.23555 0.26075 0.27682 0.28886 0.29631 0.30440 0.31470 0.33776 0.33940 0.34086 0.34119 0.34191 0.34284 0.34295 0.34339 0.34391 0.34697 0.36012 0.44388 0.44652 0.47242 0.51588 0.91939 RFO step: Lambda=-5.11519786D-08. 1 2 0.00074384 0.00000029 0.00000046 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65209 1.88248 2.36550 2.77211 1.93884 1.93609 2.97407 2.93027 2.92280 2.09623 2.90596 2.08826 2.91794 2.09535 2.09161 2.08816 2.08995 2.08995 2.09130 2.08908 2.09009 1.91006 1.96911 1.98686 1.93546 1.92745 1.94396 1.85893 1.93379 1.89555 1.90188 1.95449 1.96320 1.90014 1.90877 1.86852 1.86406 1.99951 1.88286 1.88445 1.90124 1.92188 1.86927 1.92294 1.93185 1.96222 1.87508 1.88001 1.88882 1.94200 1.93435 1.95490 1.88137 1.88012 1.86761 2.12685 1.95003 2.20616 -0.01282 3.11188 -1.34684 0.81120 2.87365 2.71081 -1.41434 0.64811 -1.14934 2.94553 0.93206 1.00716 -1.18115 3.08857 3.07877 0.89046 -1.12301 -1.20098 2.96186 0.94715 2.91983 0.79948 -1.21523 0.83146 -1.28889 2.97958 3.04600 -1.16579 0.94885 -1.08429 0.98710 3.10174 1.00029 3.07168 -1.09687 2.85259 -0.30682 -1.24732 1.87645 0.76900 -2.39041 -0.97982 -3.07303 1.12578 1.13043 -0.96278 -3.04716 -3.10766 1.08232 -1.00207 0.00008 -0.00002 -0.00010 -0.00004 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00016 0.00001 -0.00001 -0.00012 -0.00004 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00009 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00014 0.00010 0.00012 0.00002 -0.00005 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00002 0.00007 0.00005 0.00002 -0.00016 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00004 0.00008 0.00001 0.00015 0.00038 0.00047 0.00053 0.00015 0.00024 0.00031 0.00039 0.00027 0.00036 0.00037 0.00026 0.00034 0.00037 0.00026 0.00034 0.00000 -0.00002 -0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00006 -0.00010 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00007 0.00004 0.00018 0.00012 0.00027 -0.00006 0.00009 0.00026 0.00027 0.00029 0.00026 0.00026 0.00028 0.00033 0.00033 0.00035 0.00010 -0.00004 -0.00008 -0.00009 -0.00005 -0.00005 0.00002 -0.00011 -0.00003 0.00000 0.00006 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00017 0.00008 0.00020 -0.00004 -0.00013 -0.00001 0.00007 0.00006 0.00004 -0.00003 0.00003 -0.00017 -0.00002 0.00012 0.00008 -0.00005 0.00006 0.00006 0.00002 0.00004 -0.00014 0.00000 0.00007 -0.00002 0.00000 -0.00006 0.00002 -0.00006 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00007 -0.00015 0.00008 0.00021 0.00006 -0.00043 -0.00046 -0.00046 -0.00093 -0.00096 -0.00095 0.00035 0.00035 0.00020 0.00032 0.00032 0.00018 0.00030 0.00030 0.00015 0.00023 0.00019 0.00029 0.00037 0.00033 0.00043 0.00024 0.00020 0.00030 0.00019 0.00023 0.00029 0.00010 0.00014 0.00020 0.00025 0.00029 0.00035 0.00097 0.00082 0.00093 0.00078 0.00111 0.00095 -0.00036 -0.00035 -0.00041 -0.00030 -0.00029 -0.00035 -0.00043 -0.00042 -0.00048 0.00026 -0.00003 -0.00010 -0.00020 -0.00009 -0.00008 0.00006 -0.00012 -0.00006 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00019 0.00027 0.00020 0.00022 -0.00009 -0.00014 -0.00003 0.00009 0.00011 0.00007 -0.00002 0.00010 -0.00012 0.00000 -0.00004 0.00007 -0.00007 0.00004 0.00004 0.00006 0.00002 -0.00009 0.00003 0.00009 -0.00004 -0.00003 -0.00007 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00011 0.00016 0.00022 0.00022 -0.00005 0.00000 0.00008 -0.00078 -0.00072 -0.00065 0.00074 0.00062 0.00056 0.00069 0.00058 0.00052 0.00067 0.00056 0.00050 0.00023 0.00017 0.00023 0.00041 0.00035 0.00041 0.00020 0.00014 0.00020 0.00023 0.00027 0.00033 0.00009 0.00013 0.00018 0.00032 0.00035 0.00041 0.00101 0.00100 0.00105 0.00105 0.00105 0.00104 -0.00009 -0.00008 -0.00012 -0.00004 -0.00003 -0.00007 -0.00010 -0.00009 -0.00013 2.65235 1.88245 2.36540 2.77190 1.93875 1.93601 2.97413 2.93015 2.92274 2.09621 2.90593 2.08827 2.91794 2.09536 2.09164 2.08818 2.08995 2.08996 2.09129 2.08908 2.09010 1.90987 1.96938 1.98707 1.93568 1.92736 1.94381 1.85890 1.93388 1.89565 1.90195 1.95448 1.96330 1.90002 1.90876 1.86849 1.86413 1.99944 1.88290 1.88449 1.90130 1.92190 1.86919 1.92297 1.93194 1.96218 1.87505 1.87994 1.88883 1.94196 1.93436 1.95492 1.88138 1.88011 1.86763 2.12680 1.94993 2.20632 -0.01260 3.11209 -1.34689 0.81120 2.87373 2.71003 -1.41506 0.64746 -1.14860 2.94615 0.93262 1.00786 -1.18057 3.08908 3.07944 0.89102 -1.12251 -1.20075 2.96203 0.94738 2.92024 0.79983 -1.21482 0.83166 -1.28875 2.97979 3.04623 -1.16552 0.94917 -1.08420 0.98723 3.10193 1.00060 3.07203 -1.09646 2.85360 -0.30582 -1.24627 1.87750 0.77005 -2.38937 -0.97991 -3.07311 1.12566 1.13039 -0.96281 -3.04722 -3.10776 1.08223 -1.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.003116 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.568028e-08 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 22 9 5 20 21 5 6 7 10 9 11 8 12 13 14 15 16 17 18 19 1.4034 0.9962 1.2518 1.4669 1.026 1.0245 1.5738 1.5506 1.5467 1.1093 1.5378 1.1051 1.5441 1.1088 1.1068 1.105 1.106 1.106 1.1067 1.1055 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 5 5 20 5 5 5 6 6 7 3 3 3 4 4 9 4 4 4 8 8 12 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 22 20 21 21 6 7 10 7 10 10 4 9 11 9 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 109.4385 112.8215 113.839 110.8939 110.4348 111.3805 106.509 110.7978 108.6068 108.9696 111.9842 112.4833 108.8699 109.3642 107.0584 106.8027 114.5637 107.8798 107.9712 108.9331 110.1156 107.1014 110.1762 110.6866 112.4266 107.4343 107.7167 108.2214 111.2686 110.8302 112.0074 107.7946 107.7232 107.0065 121.8596 111.7287 126.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 21 21 21 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 3 3 4 4 11 11 4 4 4 12 12 12 13 13 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 5 4 9 11 4 9 11 3 9 11 3 9 11 3 9 11 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 -0.7348 178.2975 -77.1682 46.4784 164.648 155.3177 -81.0357 37.134 -65.8523 168.7665 53.4034 57.7062 -67.6749 176.9619 176.4006 51.0194 -64.3437 -68.8108 169.7021 54.2678 167.294 45.8069 -69.6274 47.639 -73.8481 170.7176 174.5229 -66.7949 54.3649 -62.1252 56.5569 177.7168 57.3121 175.9942 -62.8459 163.4416 -17.5796 -71.4661 107.5128 44.0607 -136.9605 -56.1393 -176.0714 64.5024 64.769 -55.1632 -174.5894 -178.0558 62.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267515 0.000000 3.609773 2.650930 0.000000 2.962801 3.481432 2.500972 0.000000 2.396210 2.439800 1.465801 1.549526 0.000000 4.386218 4.848015 3.103841 1.547040 2.599816 0.000000 3.530490 3.519820 3.010695 1.536847 2.546420 2.525334 0.000000 4.802272 5.581205 3.772965 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0.11043 -0.50459 0.41573 0.23433 0.68683 0.62009 -0.08908 0.29360 -0.07571 -0.22858 -0.19789 0.20376 -0.11081 -0.06069 -0.14992 0.17721 0.00523 -0.04118 0.59073 -0.31901 0.06268 0.01150 -0.00011 -0.00362 -0.00166 -0.00206 -0.00080 -0.01157 0.00813 -0.00193 0.00023 -0.00009 0.00170 -0.00006 0.00042 0.00146 0.00030 0.00025 0.00001 -0.00428 0.00427 0.00228 -0.01406 0.01598 0.01382 0.01427 0.02044 0.00531 0.08578 0.06498 0.02303 -0.05748 0.08312 0.07740 0.00099 0.08963 0.04296 -0.00171 0.02726 -0.05355 -0.00497 -0.01199 -0.03665 -0.03368 0.00529 0.02779 0.00137 0.18469 -0.79623 -0.22349 0.46000 -0.31889 -0.95709 0.27980 -0.68285 -0.03168 0.48826 -0.81585 -0.00603 0.36157 -0.46942 -0.21854 -0.70428 0.14801 -0.15243 -0.11470 0.25258 0.15004 0.02902 -0.00814 -0.17923 0.32871 -0.06138 -0.00105 0.07415 0.22191 -0.24930 -0.21062 -0.09950 -0.08733 -0.33616 -0.10749 0.25810 0.05427 -0.71839 -0.02615 0.09212 0.32177 0.19487 0.91374 0.42500 -0.03801 0.57227 -0.43800 -0.97682 -0.79543 -0.60638 1.11495 -0.91666 -0.41867 -0.98676 -0.71372 0.01235 0.24956 0.62793 -0.01745 -0.13185 -0.00070 -0.10971 0.27418 0.02804 -0.37268 0.40105 -0.19374 -0.11396 0.21398 -0.25434 -0.02424 -0.03437 0.02845 0.00005 -0.03110 0.03459 -0.07287 -0.02027 0.01321 0.00034 -0.00002 0.00002 0.00037 0.00009 -0.00003 -0.00012 0.00003 -0.00001 0.09112 -0.09215 -0.01517 -0.02191 0.07379 0.10092 -0.13783 -0.12486 -0.04611 -0.03655 0.04765 -0.06781 -0.00858 0.04306 -0.03875 -0.03998 0.04764 -0.03632 0.11427 0.01931 0.00373 -0.00017 -0.01414 0.00561 0.00874 -0.00633 -0.04346 -0.00166 0.18446 0.06211 -0.00878 -0.01273 0.03470 0.00139 -0.00122 -0.03570 -0.06343 -0.01286 -0.00809 0.03341 0.01053 -0.01321 -0.04065 -0.01824 0.01279 -0.06410 -0.03559 -0.01688 0.04892 0.03773 -0.03251 0.05195 -0.03142 0.02617 -0.00181 -0.00036 0.01075 -0.03581 0.04958 0.04464 -0.12913 0.00630 0.12194 0.03040 0.07036 0.05159 -0.08747 -0.00254 0.26377 -0.01544 -0.10950 0.09337 0.30280 -0.16090 0.13317 -0.45369 0.27509 -0.30561 0.29147 0.77310 -0.28611 0.06079 -0.04424 0.18868 -0.19781 -0.21001 -0.01644 0.44054 -0.00849 -0.31356 0.25353 -0.01770 0.27910 0.01315 0.00326 0.23591 0.43291 -0.44699 -0.01322 0.00672 -0.00421 0.00332 -0.00070 -0.00512 -0.00272 -0.02736 0.01100 0.00033 -0.00005 0.00028 -0.00061 0.00184 0.00014 0.00014 0.00025 0.00002 0.00754 0.00749 -0.01071 -0.01043 0.03282 0.04015 -0.06562 -0.06393 -0.02581 -0.02769 0.04610 -0.02627 0.00002 0.03663 -0.02414 -0.01896 0.02933 -0.03048 0.08403 0.02134 0.00259 -0.00324 -0.01527 -0.00357 0.00869 -0.02855 -0.05682 -0.01854 1.33029 0.34545 -0.07462 -0.11819 0.44399 0.09292 0.10091 -0.39736 -0.59537 -0.20307 0.05274 0.22943 0.15582 0.20510 -0.17588 -0.11728 -0.02226 -0.46954 -0.01649 0.04566 0.30253 0.18406 -0.20817 0.20585 -0.14939 -0.01819 0.42941 -0.19791 0.03893 0.39063 0.66348 0.10808 -0.42586 0.04298 -0.02535 -0.02029 -0.01288 0.22241 -0.09845 -0.25139 0.18048 0.03844 0.03049 0.06349 -0.69614 0.62559 -0.24913 1.42453 -0.74439 0.47463 -0.81955 -0.51624 0.01599 -0.42040 0.20595 0.18249 0.07293 0.49336 -0.09276 -0.32000 -0.02717 -0.59995 0.17617 -0.06711 0.45422 -0.03291 0.18527 -0.28798 -0.23924 0.39209 -0.00407 -0.03904 0.05658 0.05656 0.02796 -0.01761 -0.01563 -0.00094 -0.00340 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 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 H 1S 2S 11 H 1S 2S 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 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13229 0.85943 0.95151 0.86610 1.13180 1.10963 1.23604 0.32673 0.30809 0.47127 1.13248 0.85921 0.97364 0.83442 1.15956 1.18961 1.05206 0.28235 0.36101 0.37860 1.15934 0.83105 0.83903 0.78312 1.18074 0.92275 0.97218 0.49003 0.17550 0.18057 1.17433 0.81412 0.72754 0.55175 0.85821 0.91487 0.84540 0.02250 0.11416 0.00472 1.17432 0.81404 0.73308 0.60110 0.86330 0.83495 0.91835 0.05858 0.07270 0.18969 1.17427 0.81423 0.72559 0.60904 0.85730 0.91645 0.89736 0.09372 0.16671 0.09596 1.17420 0.81428 0.72350 0.70561 0.92425 0.91019 0.89384 0.22954 0.19930 0.18582 1.17421 0.81435 0.72604 0.67752 0.91782 0.90481 0.90423 0.22272 0.19317 0.19046 1.17463 0.81377 0.81293 0.22723 0.94016 0.78788 0.72396 0.13301 0.10556 0.18479 0.51858 0.26045 0.51752 0.20429 0.51867 0.29052 0.51528 0.25628 0.51414 0.26207 0.51509 0.26589 0.51731 0.24912 0.51576 0.27625 0.51506 0.26635 0.51697 0.25142 0.50637 0.22153 0.50898 0.21608 0.47882 0.14292 0.1838 -1.4986 -0.7362 1.6797 -56.7342 -56.2025 -53.9467 -3.9841 0.9116 -0.4643 -1.1064 -0.5747 1.6811 -3.9841 0.9116 -0.4643 15.9166 0.1433 6.4449 18.2581 -23.5470 -6.1635 12.9052 -2.6776 -2.9151 5.9098 -1102.1421 -319.2323 -341.7317 -86.8282 -10.4514 -11.8815 9.7635 21.6434 12.2600 -216.4715 -237.3195 -117.7143 16.0770 4.2299 1.5641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321874 0.000000 3.712147 2.885047 0.000000 3.053803 3.460322 2.521367 0.000000 2.435626 2.493278 1.466937 1.573809 0.000000 4.355911 4.858123 3.072991 1.550632 2.566207 0.000000 3.852358 3.537201 3.008362 1.546678 2.577575 2.549475 0.000000 4.579857 5.613068 3.890255 2.603729 3.188821 1.544107 3.942268 0.000000 1.403425 1.251768 2.498388 2.538999 1.537768 3.904161 3.098568 4.477186 0.000000 2.628136 3.701045 3.437135 1.109277 2.167847 2.175458 2.176727 2.751790 2.655073 0.000000 2.546704 3.233055 2.102765 2.172183 1.105058 2.710642 3.505672 2.750548 2.137372 2.484447 0.000000 5.077926 5.585944 3.993020 2.165568 3.508155 1.108812 2.651747 2.173655 4.696852 2.577129 3.761907 0.000000 4.923477 4.991847 2.659070 2.165324 2.726050 1.106835 2.845907 2.187442 4.198478 3.072982 2.945084 1.782230 0.000000 4.566849 4.520752 4.047363 2.189109 3.536575 2.813109 1.105005 4.174754 4.042854 2.497549 4.339623 2.462539 3.273864 0.000000 4.615182 3.861034 2.746470 2.196334 2.885996 2.776432 1.105956 4.281681 3.609979 3.101133 3.846520 2.905734 2.630259 1.782268 0.000000 3.511504 2.891643 3.301643 2.218219 2.812574 3.529053 1.105952 4.798564 2.748926 2.567453 3.831018 3.708542 3.834642 1.785484 1.791980 0.000000 4.376222 5.801111 4.586843 2.853175 3.584703 2.201972 4.203695 1.106666 4.597393 2.548642 3.116681 2.560449 3.114062 4.293315 4.782246 4.947131 0.000000 5.683766 6.646043 4.665613 3.553850 4.183213 2.195542 4.728203 1.105495 5.542868 3.767320 3.743092 2.491121 2.551946 4.832715 4.926961 5.680857 1.787343 0.000000 4.324578 5.343397 3.555130 2.927777 2.926820 2.210768 4.387704 1.106027 4.205279 3.137924 2.178744 3.109284 2.540809 4.848447 4.661513 5.120001 1.786959 1.777821 0.000000 4.025101 2.625106 1.025992 2.904024 2.090951 3.658239 2.853187 4.709487 2.660739 3.832524 2.972102 4.407947 3.226905 3.923265 2.414251 2.931798 5.358325 5.479265 4.503930 0.000000 4.068036 3.227389 1.024532 3.405154 2.101532 3.819502 4.025639 4.352363 2.928912 4.223492 2.328026 4.819073 3.333810 5.065081 3.748514 4.254323 5.086879 5.070135 3.775162 1.688815 0.000000 0.996165 2.398906 4.449479 3.912284 3.303824 5.292671 4.474625 5.563030 1.972934 3.449892 3.493669 5.957049 5.850193 5.155867 5.248421 3.917651 5.305356 6.667423 5.313443 4.608191 4.759984 0.000000 2.2115900 1.0222811 0.9481135 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3153 LenP2D= 11318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.774167301919 -440.878384276491 -0.104216974572 -440.981482515991 -0.103098239499 -440.140846836799 0.840635679191 -440.971111079151 -0.830264242351 -441.071665162413 -0.100554083262 -441.072735567025 -0.001070404612 -441.072872603371 -0.000137036346 -441.072887314244 -0.000014710873 -441.072754251671 0.000133062573 -441.072753807919 0.000000443752 -441.072754416972 -0.000000609052 -441.072754424527 -0.000000007556 -441.072754434585 -0.000000010058 -441.072754434963 -0.000000000378 -441.072754434975 -0.000000000012 -441.072754434972 0.000000000003 -441.072754435 17 4.394479731740e+02 -2.013603693707e+03 6.416058191030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074768. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23045100e-02 -5.89588564e-01 -2.89640861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008442881 -0.027905425 -0.006074049 0.034812857 0.025508726 -0.001925864 -0.016043757 0.004690635 0.009048072 -0.006911356 -0.001078183 -0.004619195 0.004329577 0.014583183 -0.003046698 0.003691177 0.003395363 0.002116094 -0.001282616 -0.000334481 -0.001901531 0.000550977 -0.001007612 0.002056520 -0.022484614 -0.015335943 0.003276798 0.002309859 -0.007544795 0.001450916 -0.004429844 -0.005589380 0.002905956 -0.001052423 -0.000584289 -0.008377055 0.002157310 0.006755619 0.001734653 -0.003984238 -0.000802640 -0.004207849 -0.000587846 0.007067502 0.001620129 0.007734496 -0.000603182 -0.002060309 0.000387295 -0.008320222 -0.000581294 -0.006694265 0.000134489 0.001961968 0.002663192 0.000527812 0.006889083 -0.000073574 0.006065175 -0.006744614 0.001339411 0.002554758 0.009664823 0.012011262 -0.002177111 -0.003186554 0.034812857 0.008819810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.082702385464 -441.082725764470 -0.000023379005 -441.082725699059 0.000000065411 -441.082725905592 -0.000000206533 -441.082725914797 -0.000000009205 -441.082725925173 -0.000000010376 -441.082725925426 -0.000000000252 -441.082725925467 -0.000000000041 -441.082725925457 0.000000000009 -441.082725925 9 4.389175824490e+02 -1.999217841226e+03 6.348298083910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073701. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.813031 -18.769880 -13.979524 -10.034139 -9.947052 -9.905060 -9.883202 -9.880138 -9.878958 -1.017856 -0.938136 -0.815893 -0.721506 -0.660727 -0.638704 -0.568931 -0.543754 -0.499401 -0.469078 -0.444555 -0.418652 -0.402834 -0.391908 -0.379746 -0.365948 -0.358242 -0.352123 -0.336000 -0.316518 -0.305561 -0.284214 -0.281737 -0.279912 -0.271245 -0.235380 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1.184657 1.149963 1.535160 1.460257 1.670919 1.550597 2.385915 1.745390 2.305888 1.557547 1.232732 1.063312 1.057298 1.104933 1.844927 1.194633 1.123606 1.547974 1.082626 1.446699 1.284352 1.513435 1.180784 1.165120 1.364369 1.406117 1.532701 1.194228 1.455817 1.505090 1.852378 1.512570 1.555435 1.429625 1.733659 1.938260 1.741050 1.550994 1.569501 2.081609 2.571988 2.109912 2.007595 2.653098 2.518575 2.339879 2.129150 1.815346 1.972657 2.608720 2.141266 2.510635 2.211736 2.647747 2.378000 2.728030 2.741857 2.841488 3.043709 3.083418 2.837807 2.877201 3.077024 2.917930 2.726203 2.699660 2.758727 2.665559 2.912453 2.662397 2.645354 2.789070 2.715217 2.792269 2.842308 2.758548 3.401701 4.839947 5.195500 57.408822 57.409177 57.400172 57.397562 57.390457 57.373705 80.073144 105.854317 105.841514 4.389175824491D+02 PT986.500S 2017-04-11T17:17:49.000+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 O O N C C C C C C H H H H H H H H H H H H H -0.392875 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1.22631 1.29417 1.32450 1.37403 1.43598 1.60244 1.70733 22.39622 22.52903 22.60487 22.64337 22.66816 22.68040 31.48022 41.45317 41.53656 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 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 -18.81303 -18.76988 -13.97952 -10.03414 -9.94705 -9.90506 -9.88320 -9.88014 -9.87896 -1.01786 -0.93814 -0.81589 -0.72151 -0.66073 -0.63870 -0.56893 -0.54375 -0.49940 -0.46908 -0.44455 -0.41865 -0.40283 -0.39191 -0.37975 -0.36595 -0.35824 -0.35212 -0.33600 -0.31652 -0.30556 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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 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 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 H 1S|2S|11 H 1S|2S|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 1.13238 0.85936 0.95446 0.88724 1.13405 1.05728 1.25134 0.35494 0.28497 0.49961 1.13254 0.85915 0.97722 0.84794 1.12444 1.22241 1.02813 0.27623 0.39664 0.37023 1.15929 0.83118 0.83033 0.77790 1.20524 0.92767 0.94984 0.53887 0.19910 0.16268 1.17439 0.81410 0.72797 0.55782 0.84957 0.90801 0.83793 0.02535 0.11014 -0.00011 1.17436 0.81406 0.73032 0.60897 0.85682 0.82022 0.91869 0.07248 0.04847 0.16982 1.17430 0.81424 0.72438 0.62687 0.85513 0.90398 0.89557 0.09479 0.15555 0.12209 1.17424 0.81432 0.72213 0.71176 0.92010 0.90441 0.88591 0.23915 0.20210 0.18339 1.17426 0.81437 0.72465 0.68866 0.91114 0.89297 0.89769 0.22705 0.18763 0.19506 1.17475 0.81376 0.81363 0.26766 0.91353 0.77810 0.70955 0.12137 0.09101 0.18812 0.51483 0.26956 0.51318 0.22972 0.51379 0.29264 0.50909 0.25577 0.51073 0.27102 0.50956 0.26624 0.51137 0.25869 0.51060 0.27805 0.51066 0.27112 0.51326 0.27493 0.49756 0.21285 0.50247 0.21824 0.47313 0.14957 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 O O N C C C C C C H H H H H H H H H H H H H -0.415628 -0.234929 -0.582100 -0.005162 -0.214210 -0.366896 -0.757503 -0.713477 0.128526 0.215616 0.257100 0.193573 0.235144 0.218250 0.224198 0.229941 0.211345 0.218214 0.211818 0.289591 0.279292 0.377298 0.00000 -9.45832175e-02 -3.88699703e-01 1.30707142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2404 -0.9880 0.3322 1.0697 -58.8828 -54.9649 -52.9031 -3.6651 1.6159 1.7934 -3.2992 0.6187 2.6805 -3.6651 1.6159 1.7934 9.0561 1.6685 14.1023 22.5553 -22.3529 1.0075 9.1813 2.7526 -0.1544 5.4166 -1109.9486 -364.1039 -334.6559 -73.5760 6.2872 -11.1041 34.2846 16.9299 36.7274 -212.0757 -237.7632 -121.5193 17.0228 3.7386 3.7401 0 -441.0827259 4.919E-9 3.34E-5 -2.4528456,0.4599672,1.9928784,-2.7248832,1.2013834,1.3333397 C01 [X(C6H13N1O2)] -0.0945832 -0.3886997 0.1307071 @ 0.000000123 -0.000085950 -0.000016037 -0.000077157 -0.000061960 0.000016277 0.000046208 -0.000021345 -0.000009498 -0.000046288 -0.000007989 -0.000010512 -0.000022199 0.000013581 0.000014314 0.000051697 -0.000022846 -0.000003199 0.000004981 0.000007279 0.000042818 0.000003448 -0.000000829 0.000013057 0.000126431 0.000150112 -0.000042069 0.000000508 -0.000001825 0.000001484 0.000007190 0.000021096 0.000010803 -0.000008963 0.000010966 0.000000299 -0.000013342 0.000015201 -0.000002697 -0.000007051 -0.000004150 -0.000010688 -0.000004121 -0.000001236 -0.000007758 0.000000699 -0.000006863 -0.000008138 0.000004935 -0.000000650 0.000002252 0.000000798 -0.000001040 0.000004978 0.000005620 -0.000003523 0.000006022 -0.000031436 -0.000009082 0.000012442 -0.000024039 -0.000001237 -0.000020078 -0.000018043 0.000012290 0.000005928 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000000791 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32252.inp" -scrdir="/scratch/" chk=000000791-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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| 0.000160 0.000061 0.064234 0.017582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.705883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.3877362307 116 268 116 36 36 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 22 22 22 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 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321874 0.000000 3.712147 2.885048 0.000000 3.053802 3.460323 2.521367 0.000000 2.435626 2.493278 1.466936 1.573809 0.000000 4.355911 4.858124 3.072992 1.550632 2.566208 0.000000 3.852357 3.537202 3.008362 1.546678 2.577575 2.549475 0.000000 4.579856 5.613068 3.890255 2.603729 3.188821 1.544107 3.942267 0.000000 1.403425 1.251768 2.498387 2.538998 1.537768 3.904161 3.098567 4.477186 0.000000 2.628136 3.701045 3.437135 1.109277 2.167846 2.175458 2.176726 2.751790 2.655072 0.000000 2.546704 3.233055 2.102764 2.172182 1.105059 2.710642 3.505671 2.750548 2.137371 2.484446 0.000000 5.077925 5.585944 3.993020 2.165567 3.508155 1.108812 2.651746 2.173655 4.696851 2.577128 3.761906 0.000000 4.923476 4.991847 2.659071 2.165323 2.726050 1.106834 2.845907 2.187442 4.198477 3.072982 2.945084 1.782229 0.000000 4.566848 4.520752 4.047363 2.189110 3.536575 2.813110 1.105005 4.174754 4.042853 2.497549 4.339623 2.462540 3.273865 0.000000 4.615182 3.861034 2.746470 2.196334 2.885996 2.776432 1.105957 4.281681 3.609979 3.101134 3.846520 2.905734 2.630260 1.782269 0.000000 3.511504 2.891643 3.301643 2.218220 2.812574 3.529054 1.105953 4.798564 2.748925 2.567454 3.831018 3.708542 3.834642 1.785484 1.791981 0.000000 4.376222 5.801112 4.586843 2.853175 3.584704 2.201973 4.203694 1.106666 4.597393 2.548642 3.116680 2.560449 3.114062 4.293316 4.782246 4.947132 0.000000 5.683765 6.646043 4.665612 3.553849 4.183213 2.195541 4.728202 1.105495 5.542867 3.767320 3.743091 2.491121 2.551945 4.832715 4.926961 5.680857 1.787343 0.000000 4.324578 5.343398 3.555130 2.927777 2.926821 2.210768 4.387703 1.106027 4.205279 3.137924 2.178744 3.109283 2.540809 4.848447 4.661514 5.120001 1.786958 1.777821 0.000000 4.025100 2.625107 1.025992 2.904024 2.090950 3.658239 2.853186 4.709487 2.660738 3.832523 2.972102 4.407947 3.226905 3.923264 2.414251 2.931797 5.358325 5.479264 4.503929 0.000000 4.068035 3.227390 1.024532 3.405154 2.101531 3.819502 4.025638 4.352362 2.928912 4.223492 2.328025 4.819072 3.333810 5.065081 3.748514 4.254324 5.086878 5.070134 3.775162 1.688815 0.000000 0.996165 2.398906 4.449479 3.912284 3.303824 5.292671 4.474625 5.563030 1.972935 3.449891 3.493669 5.957049 5.850193 5.155866 5.248422 3.917651 5.305355 6.667423 5.313442 4.608191 4.759984 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:8,7,6,4,5,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s1s2s5;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2115906 1.0222810 0.9481135 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= 3240 NPrTT= 16159 LenC2= 3153 LenP2D= 11318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.789686003453 -440.888225275330 -0.098539271877 -440.965754908027 -0.077529632696 -440.227782917471 0.737971990555 -441.005797574492 -0.778014657021 -441.079724550862 -0.073926976370 -441.082162756398 -0.002438205537 -441.082632796732 -0.000470040334 -441.082653095829 -0.000020299096 -441.082786795284 -0.000133699455 -441.082786341631 0.000000453653 -441.082786938436 -0.000000596805 -441.082786953106 -0.000000014670 -441.082786962118 -0.000000009011 -441.082786962928 -0.000000000810 -441.082786962954 -0.000000000026 -441.082786962964 -0.000000000010 -441.082786963 17 4.389172714109e+02 -1.999217469145e+03 6.348296745401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24073897. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24073867. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 8.40D+01 3.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 3.54D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 5.98D-02 3.51D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.26D-05 3.75D-04. 29 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 7.39D-10 5.07D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 4.15D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.836 2.222 76.639 1.516 -2.575 70.445 132.718 12.057 132.442 -0.344 -12.104 112.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.900S 2017-04-11T17:20:14.000+02:00 -18.81304 -18.76988 -13.97954 -10.03414 -9.94707 -9.90506 -9.88320 -9.88014 -9.87896 -1.01786 -0.93814 -0.81590 -0.72151 -0.66073 -0.63870 -0.56893 -0.54376 -0.49940 -0.46909 -0.44456 -0.41865 -0.40284 -0.39191 -0.37975 -0.36595 -0.35824 -0.35213 -0.33600 -0.31652 -0.30556 -0.28422 -0.28174 -0.27991 -0.27124 -0.23538 -0.18918 -0.05341 0.03377 0.05608 0.08952 0.11027 0.11452 0.12460 0.13298 0.14262 0.15166 0.15710 0.16554 0.17483 0.17743 0.18359 0.19868 0.20275 0.20598 0.22119 0.23364 0.25064 0.25582 0.27605 0.29727 0.31575 0.31684 0.33119 0.35656 0.37904 0.38317 0.38729 0.39838 0.43410 0.44989 0.46437 0.47692 0.49695 0.50470 0.51793 0.54302 0.57816 0.59621 0.61892 0.67451 0.69869 0.74377 0.75204 0.80465 0.81908 0.84084 0.88240 0.91690 0.95012 0.96784 0.98170 1.00379 1.05088 1.06052 1.07872 1.08214 1.11012 1.15365 1.16291 1.18680 1.22631 1.29416 1.32451 1.37403 1.43596 1.60243 1.70732 22.39622 22.52903 22.60486 22.64337 22.66816 22.68040 31.48021 41.45317 41.53656 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 O O N C C C C C C H H H H H H H H H H H H H -0.415599 -0.234905 -0.582015 -0.004877 -0.214714 -0.366943 -0.757603 -0.713550 0.128578 0.215614 0.257176 0.193572 0.235160 0.218253 0.224221 0.229971 0.211363 0.218230 0.211835 0.289616 0.279307 0.377312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.038287 -0.234905 -0.013092 0.210737 0.042461 0.061789 -0.085158 -0.072122 0.128578 0.00000 9.00318508e-02 4.07823819e-01 -5.22607751e-02 8.78356919e+01 2.22200997e+00 7.66390770e+01 1.51584587e+00 -2.57470430e+00 7.04452834e+01 0.0007 0.0007 0.0009 4.2851 8.2764 15.6950 35.9824 61.0751 81.8339 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 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 35.9219 61.0712 81.8106 157.0634 181.4150 196.8638 209.9408 250.3980 258.4371 288.4545 360.6812 394.3523 436.6015 551.5701 581.9999 624.2278 672.4474 684.7559 764.9088 814.6563 840.9897 907.0107 963.4415 1010.3382 1021.6450 1033.2638 1060.9304 1081.3236 1154.0257 1173.9401 1195.9093 1226.2403 1263.5522 1278.0358 1298.1182 1335.1671 1349.2673 1369.1739 1387.6625 1388.4189 1458.7789 1473.5174 1475.9820 1484.8071 1490.5631 1650.7861 1654.1330 2972.3459 2974.9034 2979.0407 2989.0074 3035.3612 3036.2291 3066.9684 3070.0346 3071.2047 3074.9137 3458.7386 3500.9246 3576.8610 3.4230 5.4446 2.1113 3.0744 1.1104 2.3100 1.2987 1.2050 3.0191 2.7371 2.6799 3.2467 3.2356 2.1432 2.3006 1.9933 2.2854 1.6604 1.6192 1.9455 2.5615 2.7233 1.2289 1.5838 2.1910 2.5190 1.7505 1.9462 1.8599 2.0775 2.2736 1.3034 1.2671 1.7626 1.3007 1.3327 1.5574 1.3937 1.2128 1.2126 1.0724 1.0493 1.0492 1.0469 1.0525 8.6080 1.0892 1.0359 1.0415 1.0560 1.0834 1.0948 1.0880 1.1000 1.0996 1.0989 1.0990 1.0454 1.0641 1.0965 0.0026 0.0120 0.0083 0.0447 0.0215 0.0527 0.0337 0.0445 0.1188 0.1342 0.2054 0.2975 0.3634 0.3842 0.4591 0.4576 0.6089 0.4587 0.5582 0.7607 1.0674 1.3200 0.6721 0.9526 1.3474 1.5845 1.1609 1.3407 1.4594 1.6868 1.9158 1.1547 1.1919 1.6962 1.2914 1.3997 1.6705 1.5393 1.3759 1.3772 1.3445 1.3423 1.3467 1.3598 1.3778 13.8208 1.7558 5.3920 5.4308 5.5215 5.7030 5.9429 5.9095 6.0965 6.1064 6.1068 6.1223 7.3686 7.6839 8.2651 0.4800 0.4559 0.4834 0.4571 34.2016 3.0326 0.5621 6.5258 4.3703 14.1463 3.8072 21.5811 10.3477 45.8870 25.1287 50.5574 49.8184 239.2619 7.4595 3.2127 13.3257 11.0865 11.9949 21.8168 35.0958 196.2133 5.7558 14.7613 2.7363 1.7307 0.7009 13.2280 2.8651 23.8879 4.3441 1.5001 1.0582 1.0337 14.0113 21.5578 4.9732 7.5350 17.1063 11.0678 9.5186 220.5282 44.4781 37.5679 11.5382 44.5461 12.5524 3.1661 13.1492 42.6142 1.2268 77.6585 62.7776 1.5154 12.0983 4.8553 8 8 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