Gaussian 09 GINC-KIMIK2068 CBGUSER 000220271 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17380.inp" -scrdir="/scratch/" chk=000220271.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220271 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 10 28 9 6 9 23 5 7 8 12 6 13 14 15 16 17 18 19 20 21 22 10 11 24 25 26 27 1.4224 0.9942 1.2214 1.4857 1.3869 1.0124 1.5442 1.5335 1.5323 1.1219 1.5346 1.1092 1.1064 1.112 1.1182 1.0952 1.0946 1.096 1.0961 1.0953 1.0956 1.5474 1.5225 1.1137 1.0995 1.0988 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 10 6 6 9 5 5 5 7 7 8 4 4 4 6 6 13 3 3 3 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 1 1 1 9 9 11 10 10 10 25 25 26 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 10 10 10 10 10 10 11 11 11 11 11 11 28 9 23 23 7 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 10 10 9 11 24 11 24 24 25 26 27 26 27 27 110.3957 121.1095 116.5864 121.6887 111.779 111.7546 106.632 110.8795 107.764 107.7741 113.2126 108.9841 109.0736 109.3034 110.2451 105.7438 110.9861 108.4689 108.8772 110.9636 110.2876 107.1457 111.9701 111.5903 110.9973 107.6199 106.9747 107.4446 111.4952 111.2379 112.1142 107.4965 107.0944 107.1424 122.7663 120.6072 116.5942 107.4999 111.1067 102.6999 109.7726 113.1505 112.3286 110.1751 111.8707 112.3353 106.5455 108.0028 107.6594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 28 9 9 9 23 23 23 6 6 23 23 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 3 3 3 1 1 1 9 9 9 24 24 24 1 1 1 3 3 3 3 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 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 11 24 5 15 16 5 15 16 2 10 2 10 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 15 16 3 15 16 3 15 16 1 11 24 1 11 24 25 26 27 25 26 27 25 26 27 -44.2657 75.8613 -163.8445 -109.3268 128.5248 12.2497 61.8267 -60.3217 -176.5968 -4.7606 177.2998 -175.4596 6.6008 63.3981 -174.7374 -59.741 -61.5386 60.326 175.3223 -179.0697 -57.2052 57.7912 -66.874 53.8351 173.6514 58.5471 179.2562 -60.9275 176.2758 -63.0151 56.8012 -52.2763 -172.2574 67.792 -177.7111 62.3078 -57.6428 64.5664 -55.4147 -175.3653 -178.7802 -58.0956 60.4731 59.5342 -179.7812 -61.2125 -56.2902 64.3944 -177.0369 31.3157 -89.6538 143.9914 -150.6973 88.3332 -38.0216 51.709 -66.612 172.1688 170.4783 52.1574 -69.0619 -62.7028 178.9762 57.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4670 LenP2D= 15788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.89D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00260 0.00318 0.00335 0.00449 0.00463 0.00557 0.00976 0.01113 0.01859 0.03290 0.03364 0.03600 0.04172 0.04755 0.04830 0.04898 0.05078 0.05283 0.05403 0.05455 0.05513 0.05516 0.05526 0.05767 0.05889 0.07821 0.08626 0.09426 0.12407 0.12767 0.14720 0.15344 0.16000 0.16000 0.16000 0.16004 0.16007 0.16015 0.16024 0.16107 0.16286 0.17416 0.17577 0.18119 0.19147 0.21811 0.22033 0.22379 0.23880 0.25580 0.27569 0.28784 0.29075 0.29197 0.30050 0.30319 0.31411 0.32059 0.32298 0.32475 0.32750 0.33010 0.33731 0.33805 0.33879 0.34121 0.34159 0.34201 0.34237 0.34306 0.34316 0.34544 0.41091 0.45576 0.46518 0.49044 0.79683 RFO step: Lambda=-2.59613300D-07. 1 2 3 0.00182455 0.00000221 0.00000000 0.00000152 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.74940 1.89488 2.40990 2.79055 2.59490 1.93165 2.94018 2.92732 2.92622 2.09859 2.92300 2.09343 2.09914 2.09129 2.08305 2.09052 2.09124 2.08946 2.08984 2.08938 2.09018 2.93006 2.92091 2.09698 2.08428 2.08613 2.09153 1.84701 2.14955 2.06190 2.07098 1.96314 1.95824 1.84890 1.93971 1.87275 1.87439 2.00089 1.90647 1.89552 1.88690 1.90451 1.86490 1.95525 1.90148 1.85057 1.93192 1.93527 1.88631 1.94816 1.94412 1.93107 1.88497 1.87118 1.88130 1.94265 1.93197 1.94801 1.88407 1.88082 1.87342 2.15735 2.08536 2.04043 1.88834 1.92210 1.88348 1.95190 1.90212 1.91441 1.89724 1.92716 1.95751 1.88885 1.89278 1.89879 -0.16813 1.97007 -2.22382 -1.97483 2.16489 0.13852 1.12458 -1.01888 -3.04525 -0.01082 -3.14142 -3.11002 0.04257 1.12278 -3.04009 -1.01214 -1.07952 1.04079 3.06875 -3.11966 -0.99934 1.02861 -1.18454 0.92407 3.01641 1.02772 3.13633 -1.05452 3.07216 -1.10241 0.98992 -0.90493 -3.00037 1.19726 -3.11988 1.06786 -1.01769 1.11987 -0.97557 -3.06113 -3.13043 -1.00431 1.08906 1.02177 -3.13529 -1.04192 -1.00039 1.12573 -3.06408 0.17919 -1.94071 2.22290 -2.97292 1.19037 -0.92921 0.92546 -1.14408 3.01825 3.02576 0.95622 -1.16464 -1.14496 3.06868 0.94782 0.00008 0.00007 0.00011 -0.00009 -0.00008 0.00000 0.00003 0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00005 0.00006 -0.00011 0.00006 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00011 0.00015 0.00002 -0.00008 -0.00001 -0.00010 -0.00003 -0.00001 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00022 0.00004 0.00001 -0.00003 -0.00004 -0.00003 -0.00032 0.00001 -0.00012 0.00013 0.00005 -0.00014 0.00005 -0.00001 -0.00005 0.00011 -0.00011 -0.00010 0.00016 -0.00009 0.00017 -0.00003 -0.00006 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00006 0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00006 -0.00020 0.00024 -0.00002 -0.00014 0.00000 0.00003 0.00015 -0.00002 -0.00005 -0.00011 0.00007 -0.00003 0.00004 0.00008 0.00098 0.00091 0.00081 -0.00035 -0.00037 -0.00043 0.00016 0.00014 0.00008 -0.00031 0.00055 -0.00081 0.00006 0.00224 0.00196 0.00196 0.00233 0.00205 0.00205 0.00224 0.00196 0.00196 -0.00028 -0.00021 -0.00024 -0.00044 -0.00036 -0.00039 -0.00034 -0.00026 -0.00030 -0.00033 -0.00034 -0.00038 -0.00028 -0.00028 -0.00033 -0.00028 -0.00028 -0.00033 -0.00052 -0.00048 -0.00047 -0.00024 -0.00021 -0.00020 -0.00025 -0.00021 -0.00020 -0.00098 -0.00081 -0.00091 -0.00181 -0.00164 -0.00174 0.00015 0.00028 0.00021 0.00005 0.00018 0.00011 0.00025 0.00038 0.00030 0.00013 0.00012 0.00006 -0.00027 -0.00018 0.00003 0.00023 0.00012 0.00003 -0.00005 0.00013 -0.00006 -0.00004 -0.00006 0.00006 -0.00005 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 0.00039 0.00010 0.00011 -0.00006 -0.00008 0.00007 0.00043 0.00023 0.00063 -0.00086 0.00018 0.00012 -0.00007 -0.00003 -0.00009 -0.00014 0.00025 -0.00011 0.00004 -0.00019 -0.00011 0.00013 0.00015 -0.00021 0.00008 -0.00005 -0.00012 0.00014 -0.00014 -0.00003 0.00001 0.00008 0.00005 0.00004 -0.00005 -0.00003 -0.00012 0.00010 0.00009 0.00003 0.00009 0.00005 -0.00014 -0.00010 0.00005 0.00021 0.00011 -0.00011 -0.00015 -0.00022 0.00032 -0.00023 0.00017 0.00002 -0.00005 0.00251 0.00261 0.00258 0.00072 0.00083 0.00072 0.00057 0.00068 0.00057 0.00048 0.00012 0.00059 0.00024 0.00023 0.00006 0.00017 0.00003 -0.00014 -0.00003 0.00017 0.00000 0.00012 -0.00131 -0.00132 -0.00129 -0.00103 -0.00104 -0.00101 -0.00127 -0.00128 -0.00124 -0.00070 -0.00076 -0.00070 -0.00101 -0.00107 -0.00101 -0.00080 -0.00087 -0.00080 -0.00132 -0.00151 -0.00145 -0.00119 -0.00139 -0.00132 -0.00118 -0.00137 -0.00130 -0.00151 -0.00157 -0.00137 -0.00117 -0.00123 -0.00103 -0.00036 -0.00063 -0.00062 -0.00038 -0.00065 -0.00065 -0.00056 -0.00082 -0.00082 0.00018 0.00023 0.00021 -0.00025 -0.00026 0.00002 0.00014 0.00009 0.00002 0.00000 0.00016 -0.00007 -0.00005 -0.00006 0.00008 -0.00010 -0.00004 -0.00008 -0.00008 -0.00005 -0.00007 0.00016 0.00014 0.00012 -0.00009 -0.00012 0.00004 0.00011 0.00024 0.00051 -0.00074 0.00023 -0.00001 -0.00002 -0.00004 -0.00014 -0.00003 0.00014 -0.00021 0.00021 -0.00029 0.00006 0.00010 0.00009 -0.00016 0.00010 -0.00003 -0.00016 0.00016 -0.00008 -0.00001 -0.00003 0.00010 0.00001 0.00003 -0.00006 -0.00001 -0.00013 0.00009 0.00006 0.00006 0.00003 -0.00014 0.00011 -0.00012 -0.00009 0.00021 0.00013 0.00004 -0.00017 -0.00027 0.00021 -0.00016 0.00014 0.00006 0.00002 0.00349 0.00352 0.00339 0.00037 0.00046 0.00030 0.00073 0.00081 0.00065 0.00016 0.00068 -0.00022 0.00029 0.00247 0.00202 0.00214 0.00235 0.00191 0.00202 0.00241 0.00197 0.00208 -0.00159 -0.00153 -0.00153 -0.00147 -0.00140 -0.00140 -0.00160 -0.00154 -0.00154 -0.00103 -0.00110 -0.00108 -0.00129 -0.00135 -0.00134 -0.00108 -0.00115 -0.00113 -0.00184 -0.00200 -0.00192 -0.00144 -0.00160 -0.00152 -0.00143 -0.00159 -0.00151 -0.00249 -0.00238 -0.00228 -0.00298 -0.00287 -0.00277 -0.00021 -0.00034 -0.00041 -0.00034 -0.00047 -0.00054 -0.00031 -0.00044 -0.00051 2.74958 1.89511 2.41011 2.79030 2.59464 1.93167 2.94031 2.92741 2.92624 2.09859 2.92316 2.09336 2.09909 2.09123 2.08313 2.09042 2.09120 2.08938 2.08975 2.08933 2.09011 2.93023 2.92105 2.09710 2.08419 2.08601 2.09158 1.84712 2.14980 2.06241 2.07024 1.96337 1.95822 1.84888 1.93967 1.87262 1.87437 2.00102 1.90626 1.89573 1.88661 1.90457 1.86500 1.95535 1.90132 1.85067 1.93189 1.93511 1.88647 1.94808 1.94411 1.93104 1.88507 1.87119 1.88133 1.94259 1.93195 1.94788 1.88416 1.88088 1.87348 2.15738 2.08521 2.04053 1.88822 1.92201 1.88369 1.95203 1.90216 1.91425 1.89698 1.92738 1.95735 1.88899 1.89284 1.89881 -0.16464 1.97358 -2.22043 -1.97446 2.16535 0.13882 1.12531 -1.01807 -3.04460 -0.01065 -3.14074 -3.11024 0.04286 1.12524 -3.03807 -1.01000 -1.07717 1.04270 3.07077 -3.11725 -0.99738 1.03069 -1.18613 0.92254 3.01488 1.02625 3.13493 -1.05592 3.07055 -1.10396 0.98838 -0.90596 -3.00147 1.19618 -3.12116 1.06651 -1.01903 1.11879 -0.97672 -3.06226 -3.13226 -1.00631 1.08714 1.02034 -3.13689 -1.04344 -1.00181 1.12414 -3.06559 0.17670 -1.94309 2.22062 -2.97590 1.18750 -0.93198 0.92525 -1.14442 3.01783 3.02543 0.95575 -1.16518 -1.14527 3.06824 0.94731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000027 0.006358 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.541148e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 10 28 9 6 9 23 5 7 8 12 6 13 14 15 16 17 18 19 20 21 22 10 11 24 25 26 27 1.4549 1.0027 1.2753 1.4767 1.3732 1.0222 1.5559 1.5491 1.5485 1.1105 1.5468 1.1078 1.1108 1.1067 1.1023 1.1063 1.1066 1.1057 1.1059 1.1057 1.1061 1.5505 1.5457 1.1097 1.103 1.1039 1.1068 -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 = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 6 6 9 5 5 5 7 7 8 4 4 4 6 6 13 3 3 3 5 5 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 1 1 1 9 9 11 10 10 10 25 25 26 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 10 10 10 10 10 10 11 11 11 11 11 11 28 9 23 23 7 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 10 10 9 11 24 11 24 24 25 26 27 26 27 27 105.8259 123.1604 118.1384 118.6583 112.4798 112.1988 105.9342 111.1373 107.3008 107.3949 114.6423 109.2329 108.6053 108.1115 109.1204 106.8511 112.0278 108.9467 106.0297 110.691 110.8829 108.0775 111.6215 111.3901 110.6424 108.0007 107.2105 107.7908 111.3057 110.6936 111.6127 107.949 107.763 107.3389 123.6071 119.4821 116.9079 108.194 110.1283 107.9152 111.8355 108.9833 109.6877 108.7041 110.4184 112.1571 108.2231 108.4485 108.7926 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 28 9 9 9 23 23 23 6 6 23 23 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 3 3 3 1 1 1 9 9 9 24 24 1 1 1 3 3 3 3 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 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 11 24 5 15 16 5 15 16 2 10 2 10 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 15 16 3 15 16 3 15 16 1 11 24 1 11 24 25 26 27 25 26 27 25 26 -9.6333 112.8765 -127.4156 -113.1494 124.0392 7.9367 64.4336 -58.3777 -174.4803 -0.6197 -179.9898 -178.1908 2.439 64.3305 -174.1845 -57.9913 -61.852 59.633 175.8262 -178.7431 -57.2581 58.9351 -67.8694 52.9453 172.8275 58.8837 179.6985 -60.4194 176.0216 -63.1637 56.7184 -51.8485 -171.9085 68.5981 -178.7558 61.1841 -58.3092 64.1637 -55.8963 -175.3897 -179.3602 -57.5427 62.3987 58.5434 -179.6391 -59.6977 -57.318 64.4994 -175.5591 10.267 -111.1944 127.363 -170.3356 68.203 -53.2396 53.0251 -65.5508 172.9328 173.3633 54.7875 -66.7289 -65.6016 175.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693165 0.000000 3.612755 2.291062 0.000000 6.933852 4.919896 3.877052 0.000000 5.532311 3.818265 2.489012 1.544171 0.000000 4.840734 2.827799 1.485678 2.570472 1.534570 0.000000 7.864964 5.793705 4.440397 1.533483 2.548174 3.099303 0.000000 7.095121 4.773507 4.443573 1.532324 2.546849 3.079480 2.524785 0.000000 2.396139 1.221397 1.386920 4.829497 3.487374 2.502004 5.589051 5.063186 0.000000 1.422446 2.410549 2.497882 6.193567 4.739238 3.893011 6.921572 6.553055 1.547381 0.000000 2.429241 3.216394 3.269199 7.119433 5.737181 4.614107 7.604687 7.461662 2.511262 1.522526 0.000000 7.493001 5.704183 4.640286 1.121859 2.152837 3.503944 2.158677 2.157804 5.570808 6.834815 7.885679 0.000000 5.070583 3.574139 2.732876 2.174682 1.109227 2.170408 3.496183 2.786222 3.362957 4.532578 5.744484 2.447418 0.000000 5.806666 4.500519 2.720932 2.173738 1.106387 2.180371 2.782914 3.493447 3.895380 4.895173 5.867061 2.451403 1.766483 0.000000 5.636711 3.642244 2.119107 2.826943 2.193765 1.112035 2.758139 3.448076 3.257070 4.531941 4.959412 3.836721 3.103920 2.566059 0.000000 4.844024 2.386543 2.128972 2.837677 2.189783 1.118175 3.506252 2.742067 2.578424 4.115640 4.805484 3.832464 2.525425 3.108958 1.794459 0.000000 7.681146 5.469511 4.205133 2.192633 2.876587 2.846012 1.095185 2.785793 5.313463 6.675625 7.171706 3.092255 3.889851 3.240142 2.215859 3.134841 0.000000 8.019384 6.215346 4.516091 2.187498 2.768709 3.406293 1.094638 3.487448 5.799373 6.976890 7.632374 2.526330 3.766955 2.551189 2.973664 4.089426 1.767325 0.000000 8.873119 6.714066 5.507316 2.181111 3.502196 4.122839 1.095997 2.790249 6.607277 7.976662 8.665876 2.477351 4.328280 3.756852 3.781086 4.378921 1.761109 1.765999 0.000000 6.646921 4.455104 4.499063 2.186428 2.754754 3.354472 3.488022 1.096144 4.873560 6.311001 7.359999 2.535312 2.540947 3.757259 4.007834 2.892436 3.790331 4.342800 3.807679 0.000000 8.171726 5.825719 5.513267 2.182593 3.501147 4.113271 2.804349 1.095324 6.154565 7.648155 8.539874 2.470904 3.751640 4.327199 4.338153 3.779416 3.161869 3.812035 2.623841 1.767257 0.000000 6.882125 4.353500 4.221341 2.193737 2.884883 2.834913 2.780854 1.095641 4.754729 6.295936 7.028796 3.092693 3.258778 3.892079 3.058728 2.229879 2.593125 3.792929 3.133489 1.762955 1.762840 0.000000 3.920446 3.196272 1.012394 4.239612 2.799926 2.139740 4.651208 5.078099 2.103249 2.666114 3.350446 4.881786 3.125381 2.612364 2.497094 3.023904 4.501890 4.483069 5.745113 5.199616 6.110644 4.965476 0.000000 1.990015 3.269885 2.716159 6.265653 4.736063 4.162231 6.989678 6.843999 2.233758 1.113677 2.201531 6.772969 4.506282 4.656054 4.792557 4.621520 6.874991 6.892173 8.061692 6.614083 7.930214 6.736911 2.504885 0.000000 2.637433 4.130599 4.264227 8.126764 6.699683 5.660614 8.640293 8.495144 3.468623 2.163733 1.099516 8.840871 6.634583 6.758047 6.022632 5.871536 8.238178 8.617639 9.711285 8.340408 9.580544 8.095061 4.227564 2.560491 0.000000 2.774876 3.024066 3.625235 7.295909 6.036080 4.761477 7.764965 7.433510 2.714178 2.184439 1.098781 8.150188 6.061614 6.337642 5.069518 4.717452 7.223613 7.925486 8.781068 7.331779 8.484030 6.868383 3.953487 3.122081 1.761916 0.000000 3.384428 3.731614 3.147161 6.957369 5.609797 4.443888 7.237168 7.450575 2.855356 2.186995 1.094614 7.751672 5.812575 5.613016 4.565058 4.808783 6.757278 7.160072 8.306748 7.502462 8.505229 7.003894 3.016693 2.559425 1.775123 1.770656 0.000000 0.994221 2.292018 3.828375 6.945328 5.662277 4.866468 7.903275 6.894404 2.463424 1.999386 2.758385 7.570785 5.191717 6.110351 5.674381 4.641979 7.652332 8.186956 8.865884 6.405180 7.945323 6.587916 4.351830 2.837063 3.089144 2.704841 3.761807 0.000000 2.6786212 0.3982603 0.3769052 -9.93234 -9.90581 -9.89652 -9.88748 -9.88141 -9.87773 -0.98012 -0.92730 -0.84560 -0.74045 -0.69591 -0.66095 -0.61875 -0.59701 -0.56744 -0.53693 -0.50069 -0.48740 -0.44077 -0.41831 -0.41075 -0.40401 -0.39383 -0.37930 -0.36983 -0.36446 -0.35400 -0.34643 -0.33120 -0.32700 -0.32500 -0.30646 -0.28981 -0.28515 -0.28373 -0.26935 -0.22477 -0.21814 -0.20466 -0.01665 0.05222 0.06737 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2.909070 2.811876 1.106076 4.854755 6.398747 7.134085 3.096342 3.291442 3.922195 3.116304 2.358040 2.621191 3.833506 3.163219 1.786828 1.781797 0.000000 3.999894 3.230789 1.022187 4.316728 2.863377 2.156207 4.755832 5.168826 2.068032 2.611096 2.989910 4.941183 3.170810 2.677801 2.508429 2.992958 4.616267 4.582861 5.858001 5.282274 6.208233 5.058007 0.000000 2.083609 3.192871 2.734640 6.285368 4.746769 4.157806 7.076027 6.853160 2.180570 1.109676 2.185448 6.762459 4.465381 4.703174 4.822722 4.533694 6.990534 6.993377 8.146340 6.587939 7.947552 6.766773 2.557327 0.000000 2.645941 4.336470 4.146221 8.053434 6.595494 5.560135 8.523348 8.560092 3.504426 2.167724 1.102953 8.727708 6.588961 6.551163 5.846718 5.846140 8.155655 8.412279 9.617866 8.460751 9.653145 8.202673 3.910569 2.539445 0.000000 2.771043 3.370203 3.437989 7.219164 5.925422 4.611326 7.582402 7.539233 2.777106 2.190518 1.103932 8.055750 6.068325 6.095600 4.764458 4.705172 7.041733 7.631650 8.635710 7.541537 8.600447 7.000952 3.529868 3.103144 1.787930 0.000000 3.430210 3.994663 2.953769 6.719575 5.323529 4.265933 6.987557 7.396679 2.899506 2.214614 1.106791 7.429667 5.560831 5.172261 4.349602 4.770380 6.602492 6.791917 8.085115 7.484044 8.453251 7.051987 2.514285 2.520702 1.792793 1.797459 0.000000 1.002727 2.002374 3.647110 6.869386 5.593102 4.669865 7.801969 6.820917 2.278948 1.979385 3.038797 7.526727 5.186049 6.069371 5.419862 4.369106 7.513866 8.093512 8.772651 6.378201 7.888923 6.468029 4.192507 2.750837 3.438093 3.069111 3.975362 0.000000 2.6035679 0.3923476 0.3631291 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4661 LenP2D= 15741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.238739695857 -519.226912155764 0.011827540092 -519.471451710263 -0.244539554499 -519.397641942485 0.073809767779 -519.556185790674 -0.158543848189 -519.579859709538 -0.023673918864 -519.580275164248 -0.000415454710 -519.580330539277 -0.000055375029 -519.580338549945 -0.000008010668 -519.580557257661 -0.000218707716 -519.580557363292 -0.000000105631 -519.580557401263 -0.000000037971 -519.580557457456 -0.000000056193 -519.580557470576 -0.000000013121 -519.580557470877 -0.000000000301 -519.580557470917 -0.000000000040 -519.580557470918 -0.000000000001 -519.580557471 17 5.173832389903e+02 -2.496675411385e+03 8.175440656074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25603046e-01 1.32085748e+00 -1.26502391e-01 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018875926 -0.023127523 -0.007233830 -0.003716665 -0.057816217 0.037638968 -0.006774856 -0.012141786 0.010031855 -0.004361352 -0.001248309 -0.009774079 -0.001440323 -0.004221709 -0.004994155 0.005290406 0.002140829 0.006575273 -0.003630927 0.001210924 -0.000137080 -0.000761281 -0.004109167 0.000069902 -0.001917375 0.060993764 -0.037854431 -0.008689336 0.003743538 -0.005221042 0.008070583 0.008631913 0.003819185 0.003130221 0.001470425 0.005555130 0.001358414 0.000192643 0.002116064 0.000165898 0.003333260 -0.000317341 0.000845847 -0.002378987 -0.002173745 0.004931946 0.007916477 -0.007696200 0.002961491 0.000880583 0.006101187 0.000653440 0.006175754 -0.004934595 -0.006203743 -0.001433247 0.001066835 0.002986310 -0.005078632 -0.003071924 -0.006658745 -0.001107417 0.000958101 0.002356183 0.002143355 0.005861819 0.004719669 0.005163966 -0.005113254 -0.004302445 0.003443895 0.007677301 0.002266846 0.000332310 -0.003268939 -0.002548835 -0.003922195 0.003363253 -0.003530694 0.006806311 0.000823217 -0.004076603 0.002005243 0.000132527 0.060993764 0.012201371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.589557133898 -519.589622270933 -0.000065137035 -519.589622218494 0.000000052438 -519.589898327334 -0.000276108840 -519.589898421778 -0.000000094444 -519.589898487452 -0.000000065674 -519.589898518768 -0.000000031316 -519.589898539669 -0.000000020901 -519.589898539863 -0.000000000194 -519.589898539884 -0.000000000021 -519.589898539883 0.000000000002 -519.589898540 11 5.169687566898e+02 -2.483588169945e+03 8.111487888168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747117 -18.741013 -14.040489 -10.007108 -9.960219 -9.938582 -9.911682 -9.903704 -9.893360 -9.889020 -9.884811 -0.962611 -0.910097 -0.856616 -0.740138 -0.698280 -0.664188 -0.618253 -0.601049 -0.567994 -0.541218 -0.502176 -0.484590 -0.442635 -0.427682 -0.412693 -0.402221 -0.389363 -0.385462 -0.370124 -0.357226 -0.355380 -0.348272 -0.334531 -0.328515 -0.321560 -0.312275 -0.293011 -0.289317 -0.286277 -0.271330 -0.227705 -0.221106 -0.205303 -0.031339 0.039622 0.063434 0.077470 0.089822 0.099101 0.108603 0.112743 0.122375 0.124477 0.137697 0.141903 0.144496 0.151295 0.161135 0.164638 0.166906 0.169952 0.182190 0.188284 0.192808 0.196075 0.204709 0.210289 0.226234 0.234181 0.246596 0.264057 0.267922 0.277422 0.279899 0.292960 0.306650 0.316068 0.331006 0.340674 0.344194 0.351885 0.375618 0.381328 0.384260 0.410372 0.416842 0.431533 0.446938 0.451333 0.461112 0.467722 0.494636 0.504029 0.542212 0.576662 0.609457 0.640211 0.654434 0.692731 0.761127 0.783755 0.803318 0.819004 0.848181 0.861954 0.885945 0.905622 0.934183 0.944777 0.946978 0.981354 0.998702 1.024171 1.024666 1.032333 1.056281 1.058575 1.091018 1.097485 1.114892 1.123874 1.145145 1.152822 1.195170 1.211370 1.272473 1.285922 1.317332 1.351996 1.473674 1.637914 1.695656 22.400431 22.480397 22.558294 22.574121 22.620398 22.623333 22.642606 22.664281 31.480781 41.510999 41.544022 29.118069 29.118482 22.045660 15.957224 15.959532 15.958444 15.960458 15.957831 15.956640 15.957307 15.957255 2.393546 2.578130 2.115718 1.361020 1.546614 1.531268 1.339800 1.472940 1.531457 1.562955 1.376319 1.379802 1.305773 1.289562 1.025697 1.253862 1.349082 1.210023 1.323688 1.220946 1.591120 1.133751 1.067864 1.455542 1.378462 1.165597 1.320535 1.252673 1.268260 2.208046 1.969295 2.308135 2.249995 2.154357 1.303679 1.466468 1.315907 1.140341 1.123611 1.074464 1.202970 1.264555 1.184804 1.096848 1.168980 1.164822 1.264176 1.067479 1.389916 1.478840 1.167610 1.341797 1.429690 1.334729 1.432311 1.288367 0.995234 1.991148 1.377091 1.467736 1.318775 1.319621 1.442757 1.312628 1.556931 1.458120 1.520735 1.522976 1.767349 1.686976 1.829061 1.972022 2.112804 2.501859 2.083847 2.706271 1.818520 2.509326 1.668412 1.693271 2.186993 2.471222 2.713459 1.770308 2.065366 2.425022 2.299355 2.213625 2.279784 2.583589 2.374380 2.720471 2.685502 2.819829 2.921835 2.924075 2.966175 3.030683 3.037190 2.848226 2.912020 2.950269 2.853861 2.702043 2.726878 2.661793 2.617911 2.651109 2.629978 2.656035 2.581793 2.713886 2.631330 2.662896 2.679495 2.882842 2.711573 2.886802 3.067437 3.419629 5.001019 4.965758 57.409826 57.416379 57.398855 57.403597 57.382864 57.395504 57.389895 57.370856 80.072747 105.851721 105.844866 5.169687566898D+02 PT1142.100S Wed Dec 6 04:11:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.435089 -0.243388 -0.371034 -0.019022 -0.385336 -0.403848 -0.728081 -0.723029 0.190213 -0.167673 -0.693377 0.202699 0.226484 0.186668 0.229505 0.264420 0.215372 0.215260 0.221309 0.225423 0.216675 0.215932 0.291047 0.222756 0.248388 0.232504 0.208978 0.356244 0.00000 -9.93858 -9.91168 -9.90370 -9.89336 -9.88902 -9.88481 -0.96261 -0.91010 -0.85662 -0.74014 -0.69828 -0.66419 -0.61825 -0.60105 -0.56799 -0.54122 -0.50218 -0.48459 -0.44263 -0.42768 -0.41269 -0.40222 -0.38936 -0.38546 -0.37012 -0.35723 -0.35538 -0.34827 -0.33453 -0.32852 -0.32156 -0.31228 -0.29301 -0.28932 -0.28628 -0.27133 -0.22770 -0.22111 -0.20530 -0.03134 0.03962 0.06343 0.07747 0.08982 0.09910 0.10860 0.11274 0.12238 0.12448 0.13770 0.14190 0.14450 0.15129 0.16114 0.16464 0.16691 0.16995 0.18219 0.18828 0.19281 0.19608 0.20471 0.21029 0.22623 0.23418 0.24660 0.26406 0.26792 0.27742 0.27990 0.29296 0.30665 0.31607 0.33101 0.34067 0.34419 0.35188 0.37562 0.38133 0.38426 0.41037 0.41684 0.43153 0.44694 0.45133 0.46111 0.46772 0.49464 0.50403 0.54221 0.57666 0.60946 0.64021 0.65443 0.69273 0.76113 0.78375 0.80332 0.81900 0.84818 0.86195 0.88595 0.90562 0.93418 0.94478 0.94698 0.98135 0.99870 1.02417 1.02467 1.03233 1.05628 1.05858 1.09102 1.09748 1.11489 1.12387 1.14514 1.15282 1.19517 1.21137 1.27247 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0.220922 0.213095 0.213693 0.297048 0.215257 0.249828 0.233527 0.185340 0.366634 0.00000 -1.41233467e+00 1.49612756e+00 -3.56485633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5898 3.8028 -0.9061 5.3074 -78.7597 -68.9955 -69.3602 7.4405 1.4990 -0.7332 -6.3879 3.3763 3.0116 7.4405 1.4990 -0.7332 -56.8568 -6.6542 -1.7547 8.2634 16.3635 9.7997 4.8405 -0.5032 -5.3833 -4.8124 -3672.9375 -476.7032 -207.9103 93.1601 62.1234 -26.3951 4.7849 2.8539 8.9147 -651.2428 -611.1673 -118.2501 -22.5660 6.0117 0.2977 0 -519.5898985 3.426E-9 4.7E-5 -4.7492388,2.5101657,2.2390731,5.5318472,1.1144936,-0.545148 C01 [X(C8H17N1O2)] -1.4123347 1.4961276 -0.3564856 @ 0.000063342 -0.000012889 -0.000012611 0.000024535 -0.000093228 0.000063183 -0.000143277 -0.000069766 0.000094696 0.000016269 -0.000032954 0.000006332 -0.000031317 0.000035489 -0.000067340 0.000134329 0.000026528 0.000022362 -0.000053755 0.000042420 0.000035168 0.000003604 -0.000050361 0.000041412 -0.000061078 0.000159905 -0.000134456 -0.000047983 0.000052141 -0.000020179 0.000071600 0.000018604 0.000075978 -0.000011216 -0.000003713 0.000002173 -0.000012286 0.000017963 0.000029870 0.000007250 -0.000003489 0.000015122 0.000026956 -0.000000037 -0.000038926 -0.000018380 -0.000037793 0.000012439 -0.000031567 -0.000023720 -0.000031019 0.000003369 -0.000012464 0.000010203 0.000032289 0.000005333 -0.000006433 -0.000015846 0.000032179 0.000011688 0.000016208 0.000014195 0.000008108 0.000014530 0.000012955 -0.000022683 0.000086978 -0.000020983 -0.000008429 0.000016292 0.000009871 -0.000028482 -0.000028491 -0.000019717 -0.000016738 -0.000009188 0.000021512 -0.000043994 -0.000019144 -0.000005697 -0.000015394 -0.000034021 -0.000062284 0.000017952 142.09109999999998 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220271 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17985.inp" -scrdir="/scratch/" chk=000220271-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 000220271 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000220 0.000069 0.081567 0.024633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.031196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.8807245007 144 332 144 44 44 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655710 0.000000 3.693754 2.334602 0.000000 7.208962 5.039065 3.912065 0.000000 5.813280 3.924907 2.507297 1.555875 0.000000 4.936280 2.892014 1.476696 2.611547 1.546787 0.000000 8.088539 5.932735 4.512088 1.549071 2.581368 3.175442 0.000000 7.357333 4.906821 4.497908 1.548489 2.576646 3.145056 2.554880 0.000000 2.435086 1.275264 1.373161 4.899775 3.543705 2.506888 5.673535 5.160843 0.000000 1.454918 2.444731 2.493349 6.266280 4.799970 3.894583 6.999380 6.656291 1.550524 0.000000 2.460419 3.467273 3.130258 7.036165 5.619474 4.501706 7.477666 7.521654 2.564381 1.545678 0.000000 7.820108 5.808577 4.651642 1.110525 2.145393 3.520981 2.157793 2.158535 5.625741 6.896509 7.762995 0.000000 5.435606 3.678286 2.730615 2.187121 1.107798 2.164516 3.526670 2.812938 3.425282 4.609992 5.688752 2.445355 0.000000 6.114187 4.604469 2.738159 2.181164 1.110816 2.179923 2.796885 3.521538 3.943224 4.948217 5.641669 2.448539 1.781733 0.000000 5.640198 3.678072 2.113420 2.861885 2.197017 1.106662 2.840171 3.503705 3.233759 4.499980 4.765630 3.854014 3.093356 2.556436 0.000000 4.849014 2.398727 2.072359 2.900172 2.196170 1.102304 3.608305 2.847215 2.538380 4.076674 4.783517 3.868874 2.508404 3.102248 1.787971 0.000000 7.836402 5.609210 4.295402 2.210498 2.919105 2.937158 1.106254 2.816761 5.403327 6.756598 7.079032 3.096378 3.929593 3.263772 2.316857 3.251884 0.000000 8.248591 6.348110 4.582511 2.207870 2.798833 3.471758 1.106635 3.525569 5.871295 7.038927 7.416276 2.532056 3.794370 2.558503 3.049496 4.171398 1.790273 0.000000 9.109918 6.861408 5.586342 2.197684 3.536841 4.208547 1.105693 2.813802 6.702020 8.065024 8.565421 2.477838 4.357702 3.775158 3.879515 4.499983 1.780503 1.787435 0.000000 6.959968 4.588934 4.544179 2.205730 2.783023 3.410203 3.524250 1.105894 4.978042 6.427351 7.476719 2.538078 2.566964 3.789371 4.052671 2.978343 3.832169 4.384256 3.835260 0.000000 8.449563 5.973204 5.576391 2.197793 3.532881 4.188221 2.820596 1.105654 6.263391 7.761691 8.607222 2.474271 3.783953 4.352576 4.407067 3.903345 3.180508 3.837663 2.627979 1.788600 0.000000 7.066205 4.485082 4.287008 2.209737 2.919263 2.909069 2.811875 1.106076 4.854755 6.398747 7.134085 3.096342 3.291443 3.922195 3.116304 2.358040 2.621191 3.833505 3.163219 1.786829 1.781797 0.000000 3.999893 3.230789 1.022187 4.316729 2.863377 2.156207 4.755833 5.168826 2.068032 2.611095 2.989910 4.941183 3.170810 2.677801 2.508429 2.992958 4.616267 4.582861 5.858001 5.282275 6.208234 5.058008 0.000000 2.083609 3.192872 2.734639 6.285368 4.746768 4.157807 7.076027 6.853160 2.180570 1.109675 2.185448 6.762459 4.465380 4.703174 4.822722 4.533694 6.990534 6.993377 8.146339 6.587939 7.947552 6.766773 2.557327 0.000000 2.645941 4.336471 4.146221 8.053434 6.595494 5.560136 8.523348 8.560092 3.504427 2.167724 1.102954 8.727708 6.588961 6.551163 5.846718 5.846141 8.155655 8.412279 9.617866 8.460752 9.653146 8.202674 3.910568 2.539445 0.000000 2.771043 3.370204 3.437989 7.219165 5.925422 4.611326 7.582402 7.539233 2.777106 2.190519 1.103933 8.055751 6.068325 6.095600 4.764458 4.705173 7.041733 7.631650 8.635710 7.541538 8.600448 7.000953 3.529868 3.103145 1.787931 0.000000 3.430209 3.994663 2.953769 6.719575 5.323529 4.265933 6.987557 7.396678 2.899506 2.214614 1.106791 7.429667 5.560830 5.172261 4.349602 4.770380 6.602492 6.791916 8.085115 7.484044 8.453251 7.051987 2.514284 2.520702 1.792793 1.797459 0.000000 1.002727 2.002375 3.647110 6.869386 5.593102 4.669865 7.801969 6.820917 2.278948 1.979385 3.038798 7.526726 5.186049 6.069371 5.419862 4.369106 7.513866 8.093512 8.772651 6.378201 7.888924 6.468029 4.192507 2.750837 3.438093 3.069112 3.975362 0.000000 C8H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:7,8,11,5,6,4,10,9,3,1,2/E:(1,2)/CRV:8.3,11.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s3;s1s9;s10;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6035680 0.3923477 0.3631291 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4661 LenP2D= 15741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.256071957144 -519.202674078462 0.053397878682 -519.458322155502 -0.255648077040 -519.401514899078 0.056807256424 -519.551598764085 -0.150083865007 -519.589250820458 -0.037652056373 -519.589597327518 -0.000346507060 -519.589710129524 -0.000112802006 -519.589720565608 -0.000010436084 -519.589721397907 -0.000000832299 -519.589867493180 -0.000146095273 -519.589867643254 -0.000000150074 -519.589867614151 0.000000029102 -519.589867649918 -0.000000035767 -519.589867652646 -0.000000002728 -519.589867652668 -0.000000000022 -519.589867652683 -0.000000000015 -519.589867653 17 5.169689484406e+02 -2.483588468451e+03 8.111489278566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034425. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.13D+02 5.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 5.15D+01 2.19D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 6.03D-02 2.79D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 1.85D-05 3.67D-04. 37 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 9.80D-10 3.07D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 3.09D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.751 3.216 98.885 1.548 -3.891 79.869 165.109 14.027 178.453 2.092 -17.513 132.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.300S Wed Dec 6 04:15:32 2017 -18.74711 -18.74101 -14.04048 -10.00710 -9.96022 -9.93858 -9.91168 -9.90370 -9.89336 -9.88902 -9.88481 -0.96261 -0.91010 -0.85661 -0.74013 -0.69828 -0.66419 -0.61825 -0.60105 -0.56799 -0.54122 -0.50217 -0.48459 -0.44263 -0.42768 -0.41269 -0.40222 -0.38936 -0.38546 -0.37012 -0.35723 -0.35538 -0.34827 -0.33453 -0.32851 -0.32156 -0.31228 -0.29301 -0.28932 -0.28628 -0.27133 -0.22770 -0.22110 -0.20530 -0.03134 0.03962 0.06344 0.07747 0.08982 0.09910 0.10861 0.11275 0.12238 0.12448 0.13770 0.14190 0.14450 0.15129 0.16114 0.16464 0.16690 0.16996 0.18220 0.18828 0.19280 0.19608 0.20471 0.21029 0.22623 0.23419 0.24659 0.26406 0.26792 0.27742 0.27990 0.29295 0.30666 0.31607 0.33101 0.34068 0.34419 0.35189 0.37562 0.38133 0.38426 0.41037 0.41684 0.43152 0.44694 0.45134 0.46110 0.46773 0.49464 0.50404 0.54222 0.57666 0.60946 0.64021 0.65444 0.69273 0.76114 0.78376 0.80332 0.81901 0.84817 0.86195 0.88594 0.90562 0.93418 0.94478 0.94698 0.98136 0.99870 1.02418 1.02467 1.03234 1.05628 1.05858 1.09102 1.09748 1.11489 1.12387 1.14515 1.15282 1.19517 1.21137 1.27248 1.28592 1.31732 1.35199 1.47367 1.63791 1.69566 22.40043 22.48040 22.55830 22.57413 22.62040 22.62334 22.64261 22.66429 31.48079 41.51100 41.54403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.460342 -0.295854 -0.349246 -0.025703 -0.375802 -0.398331 -0.714244 -0.707766 0.179682 -0.137110 -0.661759 0.204896 0.222264 0.182758 0.231657 0.268137 0.211670 0.210774 0.218973 0.220916 0.213105 0.213694 0.297028 0.215263 0.249832 0.233526 0.185346 0.366638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.093705 -0.295854 -0.052217 0.179193 0.029219 0.101463 -0.072827 -0.060051 0.179682 0.078153 0.006945 0.00000 -1.41093804e+00 -1.51996923e+00 2.42917776e-01 1.24751303e+02 3.21623403e+00 9.88851963e+01 1.54845955e+00 -3.89052611e+00 7.98689303e+01 -5.6889 0.0011 0.0012 0.0014 6.8193 15.4705 27.4660 33.4088 44.6486 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 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|A|A|A|A|A|A|A|A|A 26.0793 32.9048 44.5286 60.8291 99.2539 171.2552 187.2882 211.7874 218.2112 234.1849 260.6152 332.4712 343.0275 362.4617 371.5447 392.9770 454.3323 491.4776 558.2127 582.9549 631.1541 710.7688 760.9956 790.3330 836.8381 897.9914 916.2134 953.9501 961.6335 978.1647 998.4987 1020.1642 1044.9324 1079.7892 1120.5328 1130.4521 1151.6090 1192.5355 1213.7610 1228.7735 1248.8247 1284.3628 1297.2293 1314.9550 1335.4314 1340.0739 1371.4591 1380.7256 1382.7104 1386.6099 1400.5081 1454.8130 1458.8515 1465.1936 1473.6981 1476.9579 1479.7550 1485.5573 1491.8471 1512.1805 1612.5836 2954.9930 2970.1169 2971.0565 2972.0733 2976.9719 2983.6421 2999.0394 3027.4678 3063.4043 3067.0655 3072.6206 3073.6238 3081.7160 3088.3472 3104.8430 3377.2353 3539.4455 3.1265 3.6759 5.2069 4.2269 1.9934 3.4961 2.7991 1.1323 1.1226 1.0379 2.5658 2.8945 4.0397 2.4202 3.2236 2.8357 2.1193 1.3077 1.6042 1.6909 4.3549 3.2664 1.3371 2.9320 2.7110 2.3109 1.2251 1.3789 2.0146 2.1532 1.8161 1.9022 3.1773 2.8085 2.0379 1.9064 1.9681 1.9298 1.3457 1.2840 1.8229 1.5873 1.1273 1.2441 1.4294 1.3146 1.3577 1.2746 1.2674 1.2204 1.2162 1.0717 1.0732 1.0457 1.0619 1.0924 1.0653 1.0515 1.0541 1.8622 6.4820 1.0683 1.0493 1.0795 1.0600 1.0422 1.0384 1.0670 1.0955 1.0997 1.0995 1.0986 1.0994 1.0977 1.0987 1.1010 1.0642 1.0772 0.0013 0.0023 0.0061 0.0092 0.0116 0.0604 0.0578 0.0299 0.0315 0.0335 0.1027 0.1885 0.2801 0.1873 0.2622 0.2580 0.2577 0.1861 0.2945 0.3386 1.0221 0.9722 0.4562 1.0790 1.1186 1.0979 0.6059 0.7393 1.0976 1.2138 1.0668 1.1664 2.0440 1.9293 1.5076 1.4354 1.5378 1.6169 1.1680 1.1423 1.6750 1.5427 1.1177 1.2674 1.5020 1.3909 1.5046 1.4317 1.4277 1.3825 1.4055 1.3364 1.3457 1.3226 1.3587 1.4040 1.3744 1.3672 1.3822 2.5089 9.9312 5.4960 5.4539 5.6142 5.5167 5.4417 5.4465 5.6544 5.9158 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