Gaussian 09 GINC-KIMIK2032 CBGUSER 000290971 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1757.inp" -scrdir="/scratch/" chk=000290971.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290971 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 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 R28 R29 1 1 2 2 3 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 6 15 4 9 4 5 16 17 7 6 18 8 8 19 20 10 11 12 21 13 22 14 23 14 24 25 26 27 28 1.3809 1.4477 1.2955 1.4251 1.518 1.4939 1.1169 1.1169 1.4831 1.3459 1.0838 1.4686 1.341 1.0928 1.0918 1.4087 1.4082 1.3949 1.0881 1.3961 1.0872 1.3997 1.0895 1.3984 1.0894 1.0871 1.0938 1.0977 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|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 6 4 4 4 4 5 5 16 2 2 3 3 3 6 1 1 5 4 4 8 6 6 7 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 26 26 27 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 5 16 17 16 17 17 3 7 7 6 18 18 5 8 8 8 19 19 7 20 20 10 11 11 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 117.3333 125.2434 115.6976 108.6863 108.6874 109.2748 109.316 104.5986 116.0277 125.6788 118.2911 121.0922 115.3267 123.5812 127.6678 109.1559 123.1763 122.0669 116.2377 121.6953 119.6674 116.7524 123.5802 118.453 120.9363 120.3688 119.3446 119.912 120.7394 119.3741 120.1499 120.4659 120.5322 119.6424 119.8252 120.4898 119.6194 119.8908 119.8886 120.0204 120.0906 110.3032 101.8636 110.303 111.049 111.8533 111.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 6 9 9 4 4 5 5 16 16 17 17 4 4 16 16 17 17 2 2 3 3 3 3 18 18 1 1 5 5 4 4 19 19 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 15 15 15 4 4 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 8 26 27 28 3 7 10 11 2 7 2 7 2 7 6 18 6 18 6 18 8 19 8 19 1 8 1 8 7 20 7 20 6 20 6 20 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 0.0432 -179.9139 -62.0305 179.9975 62.0295 178.8496 -1.7273 113.2254 -72.4037 -179.4617 1.0705 57.2075 -122.2603 -56.0756 124.4566 -0.6868 179.3654 122.3343 -57.6135 -123.7424 56.3099 179.8165 -0.306 -0.7723 179.1052 179.9933 -0.0551 -0.0634 179.8882 -179.6122 0.4409 0.4284 -179.5185 0.017 179.9601 -179.8539 0.0892 174.3339 -4.9444 -0.0701 -179.3484 -173.9132 4.9324 0.3503 179.1959 -0.035 -179.9131 179.2371 -0.641 -0.529 179.5292 -179.3708 0.6874 -0.1415 -179.896 179.7364 -0.0181 0.4274 -179.8183 -179.631 0.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 6786 NPrTT= 34807 LenC2= 6059 LenP2D= 20393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.49D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00657 0.01054 0.01341 0.01524 0.01823 0.01938 0.01990 0.02019 0.02042 0.02066 0.02069 0.02091 0.02103 0.02110 0.02125 0.02132 0.02143 0.02327 0.02786 0.04008 0.04798 0.06600 0.10056 0.10576 0.10652 0.11967 0.12414 0.15772 0.15990 0.15995 0.15998 0.16000 0.16010 0.16023 0.16034 0.16154 0.16843 0.20467 0.21962 0.22008 0.22358 0.23089 0.23310 0.24123 0.24720 0.25836 0.29891 0.30267 0.30991 0.31785 0.32011 0.32429 0.33262 0.33967 0.34382 0.34556 0.34573 0.34765 0.34880 0.34954 0.35057 0.35159 0.35317 0.36303 0.36456 0.40352 0.40977 0.41645 0.43414 0.44945 0.45385 0.45766 0.48062 0.51412 0.55114 0.56323 0.67695 RFO step: Lambda=-2.37491535D-08. 1 2 3 0.00159935 0.00000115 0.00000000 0.00000669 0.00000665 0.00000665 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 R28 R29 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 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 2.65594 2.76545 2.49613 2.67470 2.89305 2.85925 2.09392 2.10018 2.77840 2.59043 2.06939 2.76645 2.59572 2.06867 2.07101 2.69204 2.69757 2.66321 2.06899 2.66683 2.07171 2.67713 2.07135 2.67331 2.07171 2.06997 2.09386 2.07798 2.09376 2.03428 2.17342 2.03662 1.89125 1.86929 1.92901 1.90400 1.82057 2.03436 2.19200 2.05629 2.10851 2.04443 2.13012 2.21176 1.95486 2.11644 2.11772 2.06520 2.09813 2.12660 2.03819 2.11811 2.06658 2.14083 2.07123 2.10295 2.06690 2.11334 2.10133 2.08245 2.09866 2.10433 2.08557 2.09320 2.10416 2.08476 2.09426 2.08179 2.10064 2.10065 1.93788 1.84056 1.93841 1.91907 1.90845 1.91867 -0.00685 -3.13197 -1.05928 -3.13720 1.06825 2.98661 -0.19096 2.31947 -0.92590 3.00868 -0.09984 0.81876 -2.28975 -1.13601 2.03866 0.08207 -3.07562 2.25289 -0.90480 -2.03828 1.08722 -3.02932 0.04214 0.07588 -3.13584 3.12415 -0.03531 -0.00054 3.12318 3.13178 0.01545 0.00564 -3.11069 -0.02760 3.08758 -3.09776 0.01743 3.07759 -0.06489 0.03556 -3.10692 -3.05227 0.04778 -0.01471 3.08533 -0.02937 3.12629 3.11314 -0.01439 -0.01261 3.12593 -3.11227 0.02627 0.00166 -3.12412 3.12913 0.00335 0.01927 -3.13813 -3.11925 0.00654 -0.00001 -0.00001 0.00003 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00012 0.00000 -0.00001 -0.00006 0.00008 -0.00004 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00020 0.00006 0.00005 -0.00022 0.00024 -0.00017 0.00004 -0.00002 0.00006 -0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00009 -0.00008 0.00002 0.00003 -0.00006 0.00002 -0.00006 0.00004 -0.00003 0.00008 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00009 -0.00004 0.00010 0.00011 0.00014 -0.00066 -0.00058 0.00009 0.00019 -0.00215 -0.00223 -0.00256 -0.00263 -0.00252 -0.00260 0.00171 0.00134 0.00203 0.00166 0.00210 0.00173 0.00138 0.00092 0.00146 0.00101 -0.00028 -0.00034 0.00011 0.00005 -0.00062 -0.00036 -0.00057 -0.00031 -0.00004 -0.00031 0.00041 0.00015 0.00002 0.00001 -0.00007 -0.00007 -0.00006 -0.00007 0.00004 0.00002 0.00007 0.00003 0.00007 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00013 0.00008 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00007 0.00007 0.00002 -0.00004 -0.00007 -0.00006 0.00006 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00006 0.00004 -0.00001 -0.00007 0.00008 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 0.00005 0.00005 0.00004 -0.00009 0.00003 -0.00013 -0.00007 -0.00021 -0.00032 -0.00026 -0.00037 -0.00024 -0.00035 0.00027 0.00016 0.00034 0.00023 0.00024 0.00013 0.00012 0.00003 0.00024 0.00015 -0.00011 -0.00012 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00009 -0.00007 0.00001 0.00003 0.00009 0.00010 0.00003 0.00005 -0.00005 -0.00004 0.00001 0.00002 -0.00012 0.00003 -0.00014 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00018 0.00006 0.00002 -0.00010 -0.00014 -0.00002 -0.00009 0.00003 -0.00002 -0.00005 0.00007 0.00025 0.00007 -0.00003 -0.00008 0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00009 -0.00001 0.00008 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00020 -0.00004 0.00013 -0.00013 0.00027 -0.00021 -0.00004 -0.00006 0.00014 -0.00007 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00003 0.00008 -0.00003 0.00009 -0.00006 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00008 -0.00007 0.00003 0.00004 -0.00007 0.00001 0.00005 0.00002 -0.00004 0.00000 -0.00004 -0.00023 -0.00017 0.00015 0.00017 0.00017 -0.00075 -0.00055 -0.00004 0.00012 -0.00236 -0.00255 -0.00281 -0.00300 -0.00276 -0.00295 0.00198 0.00150 0.00236 0.00189 0.00235 0.00187 0.00150 0.00095 0.00170 0.00115 -0.00039 -0.00046 0.00011 0.00004 -0.00060 -0.00037 -0.00055 -0.00031 -0.00013 -0.00038 0.00042 0.00018 0.00010 0.00011 -0.00004 -0.00003 -0.00011 -0.00011 0.00004 0.00004 -0.00006 0.00007 -0.00007 0.00006 0.00004 -0.00001 0.00005 -0.00001 0.00015 0.00002 0.00002 -0.00010 -0.00014 -0.00002 -0.00008 0.00004 2.65591 2.76540 2.49620 2.67496 2.89312 2.85922 2.09384 2.10024 2.77837 2.59042 2.06939 2.76648 2.59574 2.06867 2.07100 2.69195 2.69756 2.66329 2.06897 2.66680 2.07171 2.67707 2.07134 2.67337 2.07171 2.06997 2.09386 2.07800 2.09376 2.03430 2.17322 2.03658 1.89139 1.86916 1.92929 1.90379 1.82053 2.03430 2.19214 2.05622 2.10845 2.04444 2.13016 2.21175 1.95487 2.11644 2.11768 2.06523 2.09810 2.12661 2.03816 2.11814 2.06654 2.14080 2.07131 2.10292 2.06698 2.11328 2.10128 2.08243 2.09872 2.10430 2.08556 2.09323 2.10415 2.08484 2.09419 2.08182 2.10068 2.10058 1.93789 1.84061 1.93843 1.91903 1.90845 1.91864 -0.00708 -3.13214 -1.05913 -3.13704 1.06842 2.98586 -0.19151 2.31943 -0.92578 3.00632 -0.10238 0.81595 -2.29275 -1.13878 2.03571 0.08405 -3.07412 2.25526 -0.90291 -2.03593 1.08909 -3.02782 0.04309 0.07759 -3.13468 3.12376 -0.03577 -0.00043 3.12323 3.13118 0.01509 0.00509 -3.11100 -0.02773 3.08720 -3.09733 0.01760 3.07770 -0.06477 0.03553 -3.10695 -3.05237 0.04767 -0.01467 3.08537 -0.02942 3.12635 3.11307 -0.01434 -0.01257 3.12592 -3.11222 0.02627 0.00181 -3.12410 3.12916 0.00325 0.01913 -3.13814 -3.11933 0.00658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.007311 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.330623e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 6 15 4 9 4 5 16 17 7 6 18 8 8 19 20 10 11 12 21 13 22 14 23 14 24 25 26 27 28 1.4055 1.4634 1.3209 1.4154 1.5309 1.5131 1.1081 1.1114 1.4703 1.3708 1.0951 1.4639 1.3736 1.0947 1.0959 1.4246 1.4275 1.4093 1.0949 1.4112 1.0963 1.4167 1.0961 1.4147 1.0963 1.0954 1.108 1.0996 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 4 5 5 16 2 2 3 3 3 6 1 1 5 4 4 8 6 6 7 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 26 26 27 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 5 16 17 16 17 17 3 7 7 6 18 18 5 8 8 8 19 19 7 20 20 10 11 11 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 116.5558 124.528 116.6895 108.3608 107.1027 110.5244 109.091 104.311 116.5603 125.5923 117.8169 120.8088 117.1375 122.047 126.7247 112.0053 121.2632 121.3364 118.3272 120.2138 121.8453 116.7797 121.3587 118.4062 122.6606 118.6728 120.4899 118.4245 121.0856 120.3971 119.3153 120.2445 120.5694 119.4943 119.9314 120.5593 119.4482 119.9923 119.2775 120.358 120.3583 111.0322 105.4563 111.0626 109.9543 109.3462 109.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 6 9 9 4 4 5 5 16 16 17 17 4 4 16 16 17 17 2 2 3 3 3 3 18 18 1 1 5 5 4 4 19 19 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 10 10 23 23 11 11 24 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 15 15 15 4 4 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 8 26 27 28 3 7 10 11 2 7 2 7 2 7 6 18 6 18 6 18 8 19 8 19 1 8 1 8 7 20 7 20 6 20 6 20 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -0.3925 -179.4487 -60.6922 -179.7484 61.206 171.1204 -10.9411 132.8958 -53.0501 172.3845 -5.7202 46.9117 -131.193 -65.0888 116.8065 4.7024 -176.22 129.0813 -51.841 -116.7847 62.2929 -173.5673 2.4147 4.3479 -179.6702 179.0005 -2.0233 -0.0312 178.9451 179.438 0.8854 0.3231 -178.2295 -1.5814 176.9054 -177.4884 0.9984 176.3331 -3.7178 2.0377 -178.0132 -174.882 2.7375 -0.843 176.7764 -1.6825 179.1231 178.3698 -0.8246 -0.7225 179.1026 -178.3197 1.5054 0.0954 -178.9989 179.2862 0.1919 1.1043 -179.8014 -178.7199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514956 0.000000 3.794362 2.389279 0.000000 4.219466 1.295531 1.518001 0.000000 2.447418 3.711845 1.493919 2.550065 0.000000 1.380946 4.148717 2.473821 2.855358 1.345869 0.000000 3.575490 2.473685 2.576398 1.483067 2.869088 2.429942 0.000000 2.322638 3.673833 2.921409 2.471768 2.476127 1.468569 1.341031 0.000000 6.449144 1.425062 3.760343 2.416593 4.964437 5.149830 2.983342 4.321541 0.000000 7.363723 2.434784 4.680886 3.431380 5.898197 6.088544 3.933304 5.235426 1.408712 0.000000 6.852815 2.465185 4.558482 3.193111 5.621338 5.643198 3.408141 4.672448 1.408201 2.444039 0.000000 8.488198 3.709467 6.014811 4.683783 7.192004 7.265183 4.962516 6.257264 2.419952 1.394900 2.804236 0.000000 8.056965 3.730350 5.922588 4.516020 6.971317 6.903160 4.565326 5.803021 2.420883 2.805191 1.396071 2.421834 0.000000 8.800981 4.217684 6.543112 5.127309 7.660864 7.624372 5.229923 6.506378 2.796426 2.426660 2.426002 1.399701 1.398364 0.000000 1.447738 6.447735 4.369829 5.181909 2.876618 2.416388 4.827764 3.679067 7.541491 8.456644 8.016610 9.661941 9.286231 10.039184 0.000000 4.443977 2.667454 1.116941 2.153677 2.140321 3.206453 3.309071 3.703509 4.041451 4.675212 5.084889 6.064924 6.384518 6.802806 4.866842 0.000000 4.450881 2.659835 1.116928 2.153681 2.140840 3.214704 3.322414 3.718769 4.025198 5.070483 4.648369 6.360848 6.033607 6.772677 4.868249 1.767474 0.000000 2.795673 4.565445 2.188964 3.514641 1.083773 2.144644 3.952694 3.478858 5.895399 6.798955 6.581633 8.129320 7.952246 8.640472 2.645366 2.525112 2.517938 0.000000 4.451562 2.722742 3.546844 2.196948 3.961653 3.441834 1.092765 2.128940 2.665658 3.503739 2.869051 4.295863 3.805628 4.426099 5.786660 4.195497 4.212145 5.045125 0.000000 2.435586 4.610437 4.009616 3.486926 3.418636 2.189116 2.147105 1.091808 5.049425 5.894446 5.241927 6.769382 6.219667 6.916674 3.883293 4.765600 4.784465 4.328794 2.519137 0.000000 7.369783 2.650103 4.580073 3.554456 5.798032 6.098040 4.198700 5.406434 2.167290 1.088093 3.427866 2.163625 3.893201 3.416138 8.367593 4.323815 5.069744 6.617443 3.960180 6.123262 0.000000 6.444670 2.703203 4.361246 3.142291 5.294552 5.291633 3.292869 4.405501 2.168595 3.428678 1.087156 3.891324 2.161017 3.412742 7.568014 5.080960 4.299364 6.221889 2.924603 4.968667 4.324861 0.000000 9.278795 4.583981 6.815340 5.547510 7.990045 8.075271 5.826948 7.082582 3.408192 2.153116 3.893689 1.089463 3.408221 2.159387 10.438682 6.732333 7.215979 8.901562 5.166080 7.565063 2.489944 4.980773 0.000000 8.567296 4.612912 6.668958 5.293415 7.633254 7.488532 5.217199 6.357379 3.408618 3.894542 2.153841 3.408785 1.089365 2.158804 9.812818 7.237578 6.696067 8.611250 4.430069 6.673232 4.982537 2.485736 4.307097 0.000000 9.779364 5.304374 7.627737 6.201930 8.726443 8.640108 6.225349 7.467447 3.883552 3.409671 3.409841 2.159537 2.159080 1.087127 11.049484 7.882891 7.850133 9.715786 5.354831 7.795069 4.312558 4.309601 2.485453 2.486302 0.000000 2.095514 6.467278 4.303979 5.253754 2.874750 2.726730 5.079719 4.054604 7.623208 8.651270 8.014887 9.873409 9.328967 10.181392 1.093769 4.891984 4.551786 2.453279 6.076642 4.388594 8.619605 7.457461 10.710301 9.803060 11.207226 0.000000 1.988520 7.389146 5.411032 6.103147 3.926694 3.258680 5.562469 4.303821 8.402202 9.306173 8.807259 10.458462 10.025011 10.789022 1.097666 5.923291 5.926000 3.742429 6.431025 4.242741 9.243636 8.339458 11.227366 10.500097 11.766436 1.806550 0.000000 2.095496 6.474913 4.304309 5.259352 2.875237 2.726710 5.081640 4.053655 7.638875 8.426810 8.290423 9.688842 9.574806 10.211333 1.093748 4.550538 4.888703 2.453688 6.077160 4.384131 8.197845 7.953479 10.390501 10.199998 11.240779 1.811966 1.806497 0.000000 2.0560285 0.2443956 0.2335954 -9.93018 -9.92088 -9.91154 -9.90975 -9.90170 -9.89613 -9.89557 -9.89350 -9.89178 -9.89026 -0.98332 -0.85777 -0.77792 -0.75990 -0.69981 -0.68612 -0.67194 -0.66204 -0.61816 -0.56644 -0.55387 -0.54181 -0.51183 -0.48520 -0.47553 -0.43837 -0.42868 -0.42519 -0.40888 -0.40711 -0.39255 -0.38969 -0.38025 -0.37455 -0.36947 -0.35214 -0.32898 -0.32512 -0.31830 -0.30692 -0.30341 -0.28808 -0.28636 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22.68568 22.71167 22.75933 22.79696 31.59357 41.55976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79453 -13.98766 -9.96282 -9.95549 -9.95016 -9.93018 -9.92088 -9.91154 -9.90975 -9.90170 -9.89613 -9.89557 -9.89350 -9.89178 -9.89026 -0.98332 -0.85777 -0.77792 -0.75990 -0.69981 -0.68612 -0.67194 -0.66204 -0.61816 -0.56644 -0.55387 -0.54181 -0.51183 -0.48520 -0.47553 -0.43837 -0.42868 -0.42519 -0.40888 -0.40711 -0.39255 -0.38969 -0.38025 -0.37455 -0.36947 -0.35214 -0.32898 -0.32512 -0.31830 -0.30692 -0.30341 -0.28808 -0.28636 -0.24823 -0.23423 -0.22108 -0.18626 -0.17570 -0.08943 -0.02680 -0.02321 -0.00065 0.04804 0.06233 0.09123 0.09377 0.10536 0.11270 0.12430 0.13608 0.14108 0.14650 0.15045 0.15620 0.16049 0.16130 0.16901 0.17431 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85937 0.94454 0.89408 0.96629 1.18079 1.29935 0.13310 0.38550 0.47385 1.15960 0.83043 0.86731 0.77578 0.93690 1.11761 0.90881 -0.12699 0.31319 0.28042 1.17421 0.81411 0.72332 0.67393 0.86745 0.90649 0.92634 0.05863 0.16774 0.20885 1.17448 0.81403 0.77143 0.42414 0.89549 0.89736 0.74815 -0.04417 0.08078 0.19611 1.17425 0.81417 0.73578 0.51363 0.91109 0.91047 0.82777 0.10153 0.08352 0.27773 1.17442 0.81403 0.77418 0.28856 0.79253 0.92611 0.83830 -0.06979 -0.04158 0.18909 1.17436 0.81399 0.75516 0.52302 0.95827 0.89443 0.77330 0.05781 0.09515 0.23163 1.17441 0.81395 0.75921 0.56618 0.93120 0.93134 0.74779 0.00324 0.15119 0.21621 1.17438 0.81401 0.76635 0.36975 0.85911 0.78343 0.94247 -0.04838 0.15111 -0.11872 1.17434 0.81407 0.75174 0.53010 0.89355 0.80913 0.93171 0.08607 0.21534 0.20225 1.17433 0.81407 0.75076 0.52065 0.91313 0.80788 0.91799 0.12657 0.23078 0.15477 1.17440 0.81413 0.75710 0.50016 0.90357 0.78132 0.93363 0.07262 0.20901 0.05658 1.17439 0.81413 0.75655 0.50316 0.89750 0.78184 0.93968 0.00911 0.21734 0.11625 1.17436 0.81418 0.75268 0.51707 0.91669 0.80038 0.91177 0.16058 0.23382 -0.01924 1.17432 0.81428 0.75149 0.67910 0.75638 0.92713 0.96931 0.10187 0.18093 0.18296 0.50119 0.25048 0.50130 0.25070 0.51860 0.23854 0.51336 0.21887 0.51151 0.23079 0.51701 0.23273 0.51831 0.22725 0.51950 0.25288 0.51949 0.25320 0.51998 0.25054 0.51642 0.26035 0.51437 0.24190 0.51641 0.26024 -3.1123 -0.2351 -0.0129 3.1212 -69.8343 -90.3888 -84.3494 -9.0723 1.9745 -1.1416 11.6899 -8.8646 -2.8253 -9.0723 1.9745 -1.1416 -77.5115 20.3005 23.2550 -11.5336 3.6907 -3.1837 18.4547 9.3395 10.9803 0.5712 -4496.0485 -482.6036 -360.7799 -160.9588 -31.9681 -32.9315 52.8387 -46.1586 49.1730 -1011.5270 -909.1707 -151.7194 6.4930 -12.1217 -22.4845 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.619639 0.000000 3.847388 2.428361 0.000000 4.302809 1.320894 1.530935 0.000000 2.481634 3.773073 1.513052 2.591124 0.000000 1.405461 4.226494 2.508585 2.910872 1.370797 0.000000 3.670583 2.483359 2.570250 1.470268 2.900104 2.480295 0.000000 2.379143 3.709082 2.906234 2.479724 2.470853 1.463943 1.373594 0.000000 6.547840 1.415393 3.778003 2.422291 5.010757 5.214139 2.987510 4.357226 0.000000 7.639267 2.439496 4.813604 3.561793 6.078951 6.321508 4.124516 5.463638 1.424569 0.000000 6.802860 2.494354 4.502813 3.109215 5.571950 5.563896 3.230824 4.531077 1.427492 2.453275 0.000000 8.743290 3.735669 6.137123 4.795578 7.359118 7.474110 5.121272 6.459073 2.460256 1.409308 2.825149 0.000000 8.038320 3.772557 5.900606 4.476756 6.954436 6.858646 4.448874 5.709126 2.463317 2.825321 1.411223 2.443030 0.000000 8.931074 4.265300 6.605888 5.176279 7.748372 7.718283 5.266228 6.574986 2.852846 2.454366 2.454152 1.416674 1.414657 0.000000 1.463412 6.529091 4.399520 5.245977 2.887086 2.440478 4.910189 3.729874 7.619120 8.694356 7.974753 9.887608 9.274322 10.158612 0.000000 4.538627 2.628334 1.108052 2.154122 2.166268 3.283648 3.344085 3.744858 4.029875 4.793510 5.021988 6.187663 6.367582 6.871962 4.919230 0.000000 4.458577 2.731598 1.111366 2.140006 2.150450 3.202023 3.245980 3.635239 4.027174 5.147918 4.586039 6.424039 5.984074 6.787827 4.875986 1.752628 0.000000 2.799317 4.646213 2.236075 3.573751 1.095074 2.161321 3.995049 3.478922 5.959858 6.981073 6.570736 8.303567 7.968275 8.747925 2.611851 2.557713 2.597407 0.000000 4.522956 2.761031 3.561403 2.210761 3.993880 3.473495 1.094693 2.144408 2.709646 3.737530 2.694116 4.494267 3.692822 4.486112 5.854558 4.248146 4.162710 5.088688 0.000000 2.505530 4.627941 4.000591 3.483683 3.427276 2.188591 2.157449 1.095930 5.063617 6.111575 5.059087 6.958045 6.075302 6.951992 3.967662 4.816682 4.704374 4.342080 2.494864 0.000000 7.756472 2.635158 4.774770 3.747224 6.056688 6.436675 4.494615 5.749768 2.170933 1.094860 3.438960 2.185915 3.919854 3.452108 8.702165 4.506579 5.193417 6.864724 4.290884 6.468560 0.000000 6.253527 2.738729 4.222542 2.971765 5.143201 5.074843 2.956869 4.098684 2.184508 3.445641 1.096303 3.921000 2.179904 3.447323 7.406080 4.942683 4.172643 6.125696 2.587254 4.615448 4.340856 0.000000 9.613874 4.607695 6.976613 5.696101 8.208881 8.354674 6.053291 7.364044 3.449292 2.169951 3.921249 1.096110 3.438069 2.181291 10.737149 6.900069 7.306040 9.121525 5.433037 7.846419 2.514350 5.017039 0.000000 8.450720 4.659698 6.602619 5.213967 7.555179 7.357191 5.021534 6.166563 3.452573 3.921453 2.171331 3.438922 1.096302 2.180290 9.716251 7.184280 6.605503 8.572510 4.227912 6.414633 5.015810 2.502539 4.347719 0.000000 9.913475 5.360319 7.696769 6.257686 8.819481 8.737749 6.268398 7.542109 3.948223 3.446652 3.446836 2.185264 2.183450 1.095380 11.174940 7.965203 7.865244 9.828729 5.419698 7.835322 4.359187 4.352526 2.517205 2.516303 0.000000 2.129126 6.559087 4.309119 5.314143 2.870090 2.752159 5.155919 4.102698 7.702340 8.860059 7.997549 10.072432 9.333894 10.295256 1.108025 4.890929 4.534175 2.401530 6.150210 4.478912 8.903222 7.338620 10.966337 9.734920 11.324928 0.000000 2.051453 7.515752 5.465475 6.213514 3.958467 3.325045 5.713198 4.429586 8.538194 9.612644 8.819419 10.759044 10.071540 10.977625 1.099622 5.998199 5.943880 3.705737 6.572292 4.420949 9.648779 8.223279 11.608590 10.455655 11.964154 1.807900 0.000000 2.129462 6.510225 4.323344 5.298425 2.872717 2.756298 5.150556 4.099675 7.681835 8.635285 8.225995 9.891371 9.547770 10.313192 1.107970 4.596487 4.906463 2.399134 6.130624 4.465003 8.504031 7.775798 10.667832 10.096869 11.352875 1.807955 1.807608 0.000000 2.0719389 0.2398308 0.2263414 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= 173 173 173 173 173 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 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= 6786 NPrTT= 34807 LenC2= 6045 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.030639792987 -632.111770010603 -0.081130217616 -632.229419955297 -0.117649944694 -632.235894378492 -0.006474423195 -632.249106305121 -0.013211926629 -632.250804328860 -0.001698023739 -632.250939185464 -0.000134856604 -632.250957065304 -0.000017879840 -632.250960411541 -0.000003346238 -632.250948787514 0.000011624028 -632.250949077807 -0.000000290293 -632.250949066808 0.000000010999 -632.250949210565 -0.000000143756 -632.250949219135 -0.000000008570 -632.250949219721 -0.000000000586 -632.250949219872 -0.000000000151 -632.250949219905 -0.000000000033 -632.250949219901 0.000000000004 -632.250949220 18 6.296462473268e+02 -3.233652684187e+03 1.090682214772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22446909e+00 -9.25100638e-02 -5.08646183e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005751496 -0.008803674 0.002359322 0.023865993 0.005252493 -0.003955121 0.000952636 0.009364638 -0.002149986 -0.014993373 -0.008689485 0.003459801 -0.000481825 0.015255873 -0.004208501 0.004559428 -0.022191066 0.006482909 0.033433004 0.010896533 -0.002124011 -0.021067840 0.001369687 -0.000935681 -0.019832769 0.008370309 -0.003550545 -0.000701203 0.002209854 -0.004453017 -0.002901842 0.000259718 0.003709803 0.005822942 -0.002800843 -0.008147281 0.003288101 -0.002686409 0.009503300 0.010788539 -0.004539507 0.002091308 -0.002025930 -0.013503389 0.003707129 0.001432133 -0.001142234 0.004458141 0.001538753 -0.003425358 -0.003241756 -0.008660660 0.001930138 -0.000747776 0.001158638 -0.002171885 0.000344165 0.000112519 -0.001961967 0.000266782 -0.002348894 0.001943775 -0.003279953 -0.004047476 0.001833354 0.003553389 0.002645497 -0.000927713 -0.003588300 0.001343305 -0.001087758 0.004350771 0.005367460 -0.001986299 0.001013061 -0.003206053 0.008011980 0.003300332 -0.007174909 0.004042379 -0.001196848 -0.003114678 0.005176856 -0.007021436 0.033433004 0.007880089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.258546892419 -632.258569659178 -0.000022766759 -632.258568762015 0.000000897164 -632.258569781852 -0.000001019838 -632.258569821556 -0.000000039703 -632.258569834914 -0.000000013358 -632.258569835252 -0.000000000338 -632.258569835290 -0.000000000038 -632.258569835293 -0.000000000004 -632.258569835 9 6.290257397920e+02 -3.216939215308e+03 1.082682327862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798453 -13.989330 -9.968890 -9.957369 -9.954718 -9.933574 -9.925516 -9.915609 -9.913362 -9.910391 -9.901491 -9.900357 -9.898910 -9.897170 -9.895463 -0.973485 -0.852298 -0.772615 -0.754080 -0.695044 -0.683944 -0.667908 -0.657374 -0.620067 -0.568853 -0.553514 -0.539045 -0.510632 -0.482954 -0.472899 -0.434920 -0.429486 -0.418326 -0.411329 -0.403699 -0.391481 -0.386699 -0.379763 -0.373758 -0.366570 -0.354537 -0.329164 -0.322514 -0.320264 -0.308914 -0.301165 -0.289018 -0.286035 -0.250176 -0.230853 -0.219731 -0.188995 -0.175260 -0.096613 -0.033680 -0.029530 -0.000012 0.040239 0.056306 0.086177 0.092939 0.104362 0.107545 0.124996 0.128804 0.138021 0.145379 0.146576 0.154746 0.156955 0.159111 0.161956 0.171852 0.182086 0.192757 0.199853 0.200619 0.223048 0.227367 0.231619 0.238757 0.257093 0.263559 0.277202 0.279114 0.287411 0.289029 0.300661 0.309257 0.314644 0.323061 0.331332 0.342407 0.349773 0.356997 0.362972 0.366050 0.368027 0.374587 0.380839 0.386107 0.399046 0.399562 0.407101 0.418294 0.423197 0.431379 0.433563 0.451760 0.458181 0.462328 0.481502 0.487193 0.499065 0.515904 0.520238 0.549567 0.562424 0.587176 0.612518 0.619443 0.626353 0.634771 0.646321 0.654829 0.672436 0.683365 0.696665 0.752823 0.759713 0.766765 0.775354 0.850058 0.864710 0.907081 0.917387 0.921238 0.925198 0.957943 0.962013 0.968581 1.007814 1.024660 1.026986 1.039207 1.050373 1.061377 1.081802 1.111427 1.127495 1.143249 1.170353 1.211201 1.245806 1.291046 1.313514 1.396364 1.470624 1.475142 1.526245 1.776604 22.293598 22.354695 22.508010 22.527961 22.545491 22.559279 22.563218 22.625115 22.639427 22.671668 22.694777 22.742230 22.776335 31.589098 41.549291 29.116576 22.045063 15.957057 15.956923 15.958297 15.956032 15.954420 15.954257 15.955769 15.955512 15.956132 15.956194 15.954954 15.956360 15.954899 2.537875 1.865912 1.528152 1.597760 1.532391 1.711811 1.609636 1.665807 1.704319 1.475807 1.631717 1.457640 1.435755 1.435715 1.335072 1.311658 1.378680 1.141572 1.229993 1.196230 1.138547 1.295192 1.418365 1.327100 1.184951 1.416391 1.218416 1.258058 1.313236 1.424999 1.311433 1.928162 1.465845 1.405681 1.697795 1.139196 1.661527 1.536033 1.493664 1.466490 1.423847 1.721975 1.882907 1.677263 1.298971 1.192734 1.371100 1.521534 1.188186 1.505699 1.187496 1.406570 1.155099 1.487142 1.354645 1.194462 1.289408 1.553498 1.404802 1.413637 1.656099 1.361222 1.025455 1.167577 1.347619 1.186053 1.503206 1.228217 1.661385 1.319524 1.929280 1.317467 1.742083 1.480655 1.741055 1.481460 1.853696 1.394361 1.581748 1.859401 1.624304 1.668376 1.723172 1.450724 1.635502 1.536839 1.624527 1.789306 1.873212 1.733295 1.706855 2.125753 2.029848 1.739534 2.127382 2.005295 1.736029 2.186544 1.909377 2.251307 1.816963 2.719398 2.370019 2.449332 1.950392 1.915010 2.971916 2.533556 2.120025 2.171826 2.223355 2.005292 2.621493 2.324499 2.524384 2.384230 2.730483 2.964216 2.723986 2.917164 2.908613 2.794491 2.902527 2.951850 3.044950 2.895672 2.881215 2.882857 2.749399 2.635993 2.924988 2.648898 2.748454 2.632656 2.757482 2.723864 2.538243 2.613780 2.630404 2.724927 2.691179 2.832589 2.896167 3.094449 3.977075 5.385180 57.409700 57.408864 57.390688 57.407576 57.408248 57.401878 57.405656 57.399836 57.391303 57.395702 57.395987 57.384345 57.380706 80.066170 105.841802 6.290257397920D+02 PT2091.400S 2018-04-11T19:45:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.269161 -0.063077 -0.521066 0.042204 -0.349960 0.314146 -0.277135 -0.294724 0.306497 -0.408298 -0.410947 -0.202514 -0.209951 -0.262292 -0.537789 0.248329 0.247994 0.242862 0.267775 0.257698 0.250259 0.254442 0.227616 0.227307 0.229476 0.223228 0.243724 0.223356 0.00000 -9.93357 -9.92552 -9.91561 -9.91336 -9.91039 -9.90149 -9.90036 -9.89891 -9.89717 -9.89546 -0.97348 -0.85230 -0.77261 -0.75408 -0.69504 -0.68394 -0.66791 -0.65737 -0.62007 -0.56885 -0.55351 -0.53905 -0.51063 -0.48295 -0.47290 -0.43492 -0.42949 -0.41833 -0.41133 -0.40370 -0.39148 -0.38670 -0.37976 -0.37376 -0.36657 -0.35454 -0.32916 -0.32251 -0.32026 -0.30891 -0.30116 -0.28902 -0.28603 -0.25018 -0.23085 -0.21973 -0.18900 -0.17526 -0.09661 -0.03368 -0.02953 -0.00001 0.04024 0.05631 0.08618 0.09294 0.10436 0.10755 0.12500 0.12880 0.13802 0.14538 0.14658 0.15475 0.15695 0.15911 0.16196 0.17185 0.18209 0.19276 0.19985 0.20062 0.22305 0.22737 0.23162 0.23876 0.25709 0.26356 0.27720 0.27911 0.28741 0.28903 0.30066 0.30926 0.31464 0.32306 0.33133 0.34241 0.34977 0.35700 0.36297 0.36605 0.36803 0.37459 0.38084 0.38611 0.39905 0.39956 0.40710 0.41829 0.42320 0.43138 0.43356 0.45176 0.45818 0.46233 0.48150 0.48719 0.49906 0.51590 0.52024 0.54957 0.56242 0.58718 0.61252 0.61944 0.62635 0.63477 0.64632 0.65483 0.67244 0.68336 0.69666 0.75282 0.75971 0.76677 0.77535 0.85006 0.86471 0.90708 0.91739 0.92124 0.92520 0.95794 0.96201 0.96858 1.00781 1.02466 1.02699 1.03921 1.05037 1.06138 1.08180 1.11143 1.12749 1.14325 1.17035 1.21120 1.24581 1.29105 1.31351 1.39636 1.47062 1.47514 1.52624 1.77660 22.29360 22.35469 22.50801 22.52796 22.54549 22.55928 22.56322 22.62511 22.63943 22.67167 22.69478 22.74223 22.77634 31.58910 41.54929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79845 -13.98933 -9.96889 -9.95737 -9.95472 -9.93357 -9.92552 -9.91561 -9.91336 -9.91039 -9.90149 -9.90036 -9.89891 -9.89717 -9.89546 -0.97348 -0.85230 -0.77261 -0.75408 -0.69504 -0.68394 -0.66791 -0.65737 -0.62007 -0.56885 -0.55351 -0.53905 -0.51063 -0.48295 -0.47290 -0.43492 -0.42949 -0.41833 -0.41133 -0.40370 -0.39148 -0.38670 -0.37976 -0.37376 -0.36657 -0.35454 -0.32916 -0.32251 -0.32026 -0.30891 -0.30116 -0.28902 -0.28603 -0.25018 -0.23085 -0.21973 -0.18900 -0.17526 -0.09661 -0.03368 -0.02953 -0.00001 0.04024 0.05631 0.08618 0.09294 0.10436 0.10755 0.12500 0.12880 0.13802 0.14538 0.14658 0.15475 0.15695 0.15911 0.16196 0.17185 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85935 0.94640 0.90345 0.95470 1.17647 1.29456 0.14575 0.38728 0.47157 1.15963 0.83042 0.86955 0.77360 0.92735 1.08393 0.93954 -0.11796 0.31396 0.28517 1.17422 0.81412 0.72354 0.68299 0.85802 0.90390 0.93298 0.06126 0.16981 0.20866 1.17449 0.81406 0.76990 0.42816 0.88855 0.88694 0.75424 -0.04863 0.07256 0.19008 1.17431 0.81419 0.73754 0.53601 0.90348 0.89602 0.81638 0.10104 0.08677 0.27041 1.17446 0.81406 0.77305 0.31127 0.78710 0.91240 0.83517 -0.07389 -0.02969 0.17962 1.17438 0.81403 0.75486 0.53239 0.94553 0.89421 0.77306 0.06945 0.09842 0.23128 1.17443 0.81399 0.75805 0.57776 0.91967 0.92366 0.75139 0.00418 0.14969 0.22243 1.17440 0.81406 0.76600 0.37731 0.86387 0.78382 0.92592 -0.04669 0.16564 -0.07742 1.17439 0.81407 0.75251 0.54962 0.88809 0.79979 0.92416 0.06438 0.21597 0.20675 1.17437 0.81408 0.75139 0.53027 0.91369 0.79567 0.90727 0.12471 0.23204 0.13459 1.17443 0.81417 0.75658 0.51447 0.90540 0.77779 0.91809 0.08633 0.20609 0.04839 1.17442 0.81415 0.75576 0.52032 0.89429 0.77884 0.92858 -0.00438 0.22940 0.12465 1.17440 0.81420 0.75320 0.53152 0.91463 0.79156 0.90002 0.14866 0.23368 -0.00454 1.17435 0.81432 0.74820 0.68683 0.76582 0.91231 0.95725 0.11030 0.18153 0.18534 0.50383 0.24143 0.50276 0.24719 0.51386 0.24962 0.51213 0.21475 0.51058 0.23898 0.51381 0.23920 0.51519 0.23269 0.51627 0.25958 0.51617 0.26066 0.51600 0.25771 0.51103 0.26783 0.51305 0.24184 0.51106 0.26725 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.271862 -0.065188 -0.529501 0.069658 -0.336161 0.316457 -0.287618 -0.295259 0.253101 -0.389724 -0.378083 -0.201733 -0.216031 -0.257341 -0.536243 0.254743 0.250058 0.236520 0.273122 0.250440 0.246990 0.252121 0.224147 0.223173 0.226288 0.221138 0.245103 0.221688 0.00000 -1.19047965e+00 -1.40566975e-02 8.99542926e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0259 -0.0357 0.2286 3.0347 -68.3202 -90.5058 -85.5961 -9.3713 2.4639 -1.6024 13.1538 -9.0317 -4.1221 -9.3713 2.4639 -1.6024 -79.0644 24.2465 25.8802 -10.2114 9.1073 -6.7451 18.1284 9.4240 12.9938 -2.2245 -4519.9973 -471.0276 -375.7446 -172.8861 4.9883 -37.9800 77.0842 -5.4821 69.0877 -1047.5042 -941.1384 -149.8232 4.6762 5.7340 -22.7859 0 -632.2585698 9.986E-9 2.112E-5 9.7795267,-6.7148709,-3.0646558,-6.9673673,1.8318241,-1.1913609 C01[X(C13H13N1O1)] -1.1904797 -0.0140567 0.0899543 @ 0.000002556 0.000016119 -0.000013175 -0.000042578 0.000068574 -0.000050588 -0.000013135 0.000022316 -0.000002828 0.000007753 -0.000058198 0.000021593 -0.000000304 -0.000018803 0.000004473 -0.000024734 0.000012207 -0.000000019 -0.000016760 0.000007945 0.000000973 0.000026673 -0.000017716 0.000001772 0.000096583 -0.000040009 0.000033147 -0.000057090 0.000021477 0.000003146 -0.000004020 -0.000003816 0.000003257 0.000030933 -0.000025184 0.000015418 -0.000025083 -0.000003643 0.000014418 0.000007170 0.000014821 -0.000032220 0.000017846 -0.000007171 0.000002685 0.000000045 0.000007562 0.000009925 -0.000003320 0.000000170 -0.000001203 0.000001107 0.000004779 -0.000000204 0.000001905 0.000000359 -0.000003753 -0.000007849 0.000002086 -0.000006662 0.000007590 0.000002723 0.000004556 0.000000141 -0.000002524 -0.000002272 -0.000000284 0.000005226 0.000000813 0.000007165 -0.000007185 -0.000003750 -0.000000587 -0.000004321 0.000005896 -0.000002134 -0.000001455 -0.000000030 -0.000006726 0.000002624 -0.000003951 -0.000002865 0.000001034 -0.000001416 186.14519999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290971 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2491.inp" -scrdir="/scratch/" chk=000290971-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290971 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 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 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| 0.000130 0.000035 0.069469 0.024002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.848750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.9725749812 176 412 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.619638 0.000000 3.847389 2.428361 0.000000 4.302809 1.320894 1.530934 0.000000 2.481634 3.773072 1.513052 2.591123 0.000000 1.405461 4.226494 2.508585 2.910872 1.370797 0.000000 3.670583 2.483359 2.570250 1.470268 2.900104 2.480296 0.000000 2.379143 3.709082 2.906234 2.479724 2.470854 1.463943 1.373594 0.000000 6.547840 1.415393 3.778003 2.422292 5.010757 5.214139 2.987509 4.357225 0.000000 7.639267 2.439496 4.813603 3.561793 6.078951 6.321508 4.124516 5.463638 1.424568 0.000000 6.802860 2.494354 4.502813 3.109215 5.571950 5.563896 3.230823 4.531077 1.427492 2.453275 0.000000 8.743290 3.735669 6.137122 4.795578 7.359117 7.474109 5.121271 6.459072 2.460256 1.409308 2.825148 0.000000 8.038321 3.772558 5.900606 4.476757 6.954437 6.858647 4.448874 5.709126 2.463317 2.825321 1.411224 2.443030 0.000000 8.931074 4.265300 6.605888 5.176279 7.748372 7.718282 5.266228 6.574986 2.852846 2.454366 2.454152 1.416674 1.414657 0.000000 1.463411 6.529091 4.399520 5.245977 2.887086 2.440478 4.910189 3.729874 7.619120 8.694355 7.974753 9.887607 9.274322 10.158612 0.000000 4.538628 2.628334 1.108053 2.154122 2.166268 3.283648 3.344086 3.744859 4.029875 4.793509 5.021988 6.187662 6.367582 6.871962 4.919231 0.000000 4.458577 2.731597 1.111366 2.140005 2.150449 3.202023 3.245980 3.635239 4.027174 5.147917 4.586039 6.424039 5.984074 6.787827 4.875986 1.752628 0.000000 2.799317 4.646213 2.236076 3.573751 1.095074 2.161321 3.995050 3.478922 5.959858 6.981073 6.570736 8.303567 7.968276 8.747926 2.611850 2.557713 2.597407 0.000000 4.522955 2.761031 3.561403 2.210762 3.993880 3.473494 1.094692 2.144407 2.709646 3.737530 2.694116 4.494267 3.692823 4.486113 5.854558 4.248146 4.162711 5.088688 0.000000 2.505530 4.627941 4.000591 3.483684 3.427277 2.188591 2.157450 1.095930 5.063617 6.111575 5.059087 6.958045 6.075303 6.951992 3.967662 4.816682 4.704375 4.342080 2.494864 0.000000 7.756473 2.635158 4.774770 3.747224 6.056688 6.436674 4.494614 5.749768 2.170933 1.094860 3.438959 2.185914 3.919854 3.452108 8.702165 4.506578 5.193417 6.864724 4.290884 6.468560 0.000000 6.253527 2.738730 4.222543 2.971766 5.143201 5.074843 2.956868 4.098684 2.184509 3.445641 1.096303 3.921000 2.179904 3.447323 7.406080 4.942683 4.172644 6.125697 2.587254 4.615448 4.340856 0.000000 9.613875 4.607696 6.976613 5.696102 8.208881 8.354674 6.053291 7.364045 3.449293 2.169951 3.921249 1.096111 3.438069 2.181292 10.737149 6.900069 7.306040 9.121526 5.433038 7.846420 2.514350 5.017039 0.000000 8.450721 4.659699 6.602619 5.213968 7.555179 7.357191 5.021534 6.166563 3.452574 3.921454 2.171331 3.438922 1.096302 2.180290 9.716251 7.184281 6.605504 8.572511 4.227913 6.414634 5.015810 2.502539 4.347719 0.000000 9.913475 5.360319 7.696768 6.257687 8.819481 8.737749 6.268397 7.542108 3.948223 3.446652 3.446836 2.185264 2.183449 1.095380 11.174940 7.965203 7.865244 9.828729 5.419698 7.835322 4.359186 4.352526 2.517205 2.516303 0.000000 2.129126 6.559087 4.309119 5.314143 2.870090 2.752159 5.155919 4.102698 7.702340 8.860059 7.997549 10.072432 9.333894 10.295256 1.108025 4.890929 4.534175 2.401530 6.150209 4.478912 8.903222 7.338620 10.966337 9.734921 11.324927 0.000000 2.051453 7.515751 5.465475 6.213514 3.958467 3.325045 5.713198 4.429586 8.538193 9.612644 8.819419 10.759043 10.071541 10.977625 1.099622 5.998199 5.943880 3.705737 6.572292 4.420949 9.648779 8.223279 11.608590 10.455656 11.964153 1.807900 0.000000 2.129462 6.510225 4.323345 5.298425 2.872718 2.756298 5.150557 4.099676 7.681835 8.635285 8.225995 9.891371 9.547771 10.313192 1.107971 4.596487 4.906463 2.399134 6.130624 4.465003 8.504031 7.775798 10.667833 10.096870 11.352875 1.807955 1.807607 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,3,8,5,9,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28ON2CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s4;s6s7;s2;s9;s9;s10;s11;s12s13;s1;s3;s3;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0719388 0.2398308 0.2263415 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= 6786 NPrTT= 34807 LenC2= 6045 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.04D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.054171828332 -632.128703441591 -0.074531613259 -632.227018057769 -0.098314616178 -632.236926424621 -0.009908366852 -632.254368123281 -0.017441698660 -632.258264897099 -0.003896773818 -632.258579146862 -0.000314249764 -632.258604966266 -0.000025819404 -632.258611022496 -0.000006056230 -632.258596995897 0.000014026599 -632.258597074269 -0.000000078373 -632.258597269567 -0.000000195298 -632.258597350695 -0.000000081128 -632.258597368277 -0.000000017582 -632.258597370004 -0.000000001727 -632.258597370263 -0.000000000260 -632.258597370290 -0.000000000027 -632.258597370293 -0.000000000003 -632.258597370 18 6.290255726575e+02 -3.216938923829e+03 1.082682178820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. 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= 15576 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= 7.49D-15 1.15D-09 XBig12= 9.14D+02 2.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.81D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 1.11D+00 1.07D-01. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 4.14D-04 2.03D-03. 57 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 5.75D-08 3.10D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 9.23D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.67D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.369 -8.710 130.731 -9.976 -5.624 91.876 513.998 -6.612 286.478 -24.754 -11.061 166.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.100S 2018-04-11T19:51:10.000+02:00 -18.79845 -13.98933 -9.96890 -9.95737 -9.95472 -9.93357 -9.92552 -9.91561 -9.91337 -9.91040 -9.90150 -9.90036 -9.89892 -9.89717 -9.89546 -0.97349 -0.85230 -0.77262 -0.75408 -0.69504 -0.68394 -0.66791 -0.65737 -0.62007 -0.56885 -0.55352 -0.53905 -0.51063 -0.48296 -0.47291 -0.43492 -0.42949 -0.41833 -0.41133 -0.40370 -0.39148 -0.38670 -0.37976 -0.37376 -0.36657 -0.35454 -0.32916 -0.32251 -0.32026 -0.30892 -0.30117 -0.28902 -0.28604 -0.25018 -0.23085 -0.21973 -0.18900 -0.17526 -0.09661 -0.03368 -0.02953 -0.00001 0.04024 0.05630 0.08618 0.09293 0.10435 0.10754 0.12500 0.12880 0.13801 0.14538 0.14657 0.15474 0.15696 0.15911 0.16196 0.17185 0.18208 0.19275 0.19986 0.20061 0.22304 0.22735 0.23162 0.23875 0.25707 0.26354 0.27720 0.27912 0.28740 0.28903 0.30065 0.30925 0.31464 0.32306 0.33134 0.34240 0.34975 0.35700 0.36297 0.36606 0.36804 0.37459 0.38083 0.38610 0.39903 0.39953 0.40707 0.41830 0.42319 0.43137 0.43354 0.45176 0.45816 0.46235 0.48150 0.48719 0.49906 0.51590 0.52024 0.54957 0.56244 0.58716 0.61253 0.61945 0.62635 0.63480 0.64632 0.65483 0.67242 0.68339 0.69666 0.75282 0.75972 0.76678 0.77534 0.85006 0.86471 0.90708 0.91739 0.92123 0.92519 0.95795 0.96201 0.96858 1.00783 1.02466 1.02698 1.03919 1.05037 1.06137 1.08180 1.11141 1.12749 1.14324 1.17035 1.21120 1.24580 1.29104 1.31354 1.39635 1.47063 1.47515 1.52624 1.77661 22.29359 22.35469 22.50801 22.52796 22.54549 22.55928 22.56321 22.62511 22.63942 22.67166 22.69477 22.74223 22.77633 31.58910 41.54929 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.271839 -0.065188 -0.529567 0.069626 -0.336067 0.316342 -0.287625 -0.295259 0.253084 -0.389846 -0.377960 -0.201673 -0.216026 -0.257366 -0.536248 0.254764 0.250077 0.236524 0.273157 0.250433 0.247009 0.252114 0.224122 0.223172 0.226306 0.221149 0.245103 0.221681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.271839 -0.065188 -0.024726 0.069626 -0.099543 0.316342 -0.014468 -0.044826 0.253084 -0.142837 -0.125845 0.022449 0.007146 -0.031060 0.151686 0.00000 -1.19053809e+00 -5.17705179e-02 7.27746586e-02 2.83369046e+02 -8.70951402e+00 1.30731319e+02 -9.97647990e+00 -5.62430684e+00 9.18758739e+01 -3.9894 -0.0007 -0.0002 0.0005 2.2492 8.7594 25.5626 53.0984 73.9906 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 25.2760 53.0967 73.9737 95.6303 129.8393 189.5508 194.9958 227.4301 259.9333 305.9383 311.3738 367.2819 408.1170 428.2180 478.4520 507.4692 523.0271 572.3453 610.3611 619.0628 646.1284 695.9944 703.7118 739.2123 768.6365 772.5068 815.3059 831.7159 839.1620 900.9380 915.5952 943.4530 964.1828 980.9921 982.2171 983.4031 989.1157 1020.8204 1040.6428 1076.4135 1115.7380 1154.6516 1161.1400 1167.3754 1173.5495 1176.9893 1191.0223 1206.9191 1271.7478 1305.8169 1314.3129 1332.2503 1369.1910 1410.0975 1420.9220 1436.6672 1439.7742 1461.8366 1466.9965 1473.7522 1569.2215 1572.8669 1589.9206 1605.9148 1647.6610 2955.6248 2956.6613 3007.3043 3042.0839 3120.9331 3127.4884 3128.9847 3140.0379 3142.6759 3151.2499 3154.0284 3164.6394 3166.8774 3.7572 4.4291 3.8051 3.9646 3.1612 3.0344 1.7119 4.3356 1.4274 4.7341 4.1330 4.9123 2.9639 4.6156 2.8402 2.8394 5.1027 5.4855 6.2638 5.6347 3.6167 2.0194 4.0535 3.8951 1.2804 2.2042 1.6168 5.1898 1.2638 1.4799 2.2315 3.2395 1.3659 5.9508 2.5426 1.8512 1.3235 2.1371 1.8213 1.5502 1.2677 1.4434 1.1937 1.0756 1.2205 1.1106 3.2870 2.9319 1.7654 1.3997 2.1559 1.9306 5.3897 1.6929 1.1607 2.3490 1.3315 1.0496 2.2439 1.0567 7.3512 6.5550 8.4358 6.4129 6.2130 1.0638 1.0355 1.0910 1.1035 1.0846 1.0993 1.0874 1.0872 1.0927 1.0912 1.0954 1.0980 1.1009 0.0014 0.0074 0.0123 0.0214 0.0314 0.0642 0.0384 0.1321 0.0568 0.2611 0.2361 0.3904 0.2909 0.4987 0.3831 0.4308 0.8224 1.0587 1.3749 1.2723 0.8896 0.5763 1.1827 1.2540 0.4457 0.7750 0.6332 2.1152 0.5243 0.7077 1.1022 1.6989 0.7482 3.3741 1.4452 1.0548 0.7629 1.3121 1.1621 1.0582 0.9298 1.1338 0.9482 0.8636 0.9903 0.9065 2.7472 2.5163 1.6823 1.4062 2.1942 2.0189 5.9531 1.9832 1.3808 2.8566 1.6262 1.3216 2.8452 1.3522 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