Gaussian 09 GINC-KIMIK2025 CBGUSER 000241372 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6572.inp" -scrdir="/scratch/" chk=000241372.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 000241372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 8 23 11 4 5 11 6 9 7 10 8 14 8 15 16 17 18 19 20 21 12 13 22 24 25 1.3708 0.9897 1.2134 1.4095 1.4115 1.4922 1.4014 1.492 1.3977 1.4928 1.401 1.0832 1.402 1.0865 1.0998 1.0971 1.1055 1.102 1.1002 1.0985 1.4946 1.3321 1.0904 1.0823 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 11 11 13 12 12 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 23 5 11 11 6 9 9 7 10 10 8 14 14 8 15 15 6 7 7 16 17 18 17 18 18 19 20 21 20 21 21 3 12 12 13 22 22 24 25 25 112.3537 120.5926 119.3356 120.0528 119.8997 120.1762 119.9218 119.9063 120.324 119.7649 118.3444 120.5521 121.1015 118.4452 121.9433 119.6099 122.0414 115.1779 122.7807 111.487 113.1725 111.0105 107.2006 106.7938 106.8338 111.0754 111.7506 112.8924 107.0698 106.7613 106.9553 122.5989 122.2814 115.1076 121.6434 115.5336 122.8207 123.4912 122.5531 113.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 14 14 5 5 15 15 2 2 3 3 11 11 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 6 7 6 9 6 9 7 10 7 10 2 12 2 12 8 14 8 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 1 7 1 7 1 6 1 6 13 22 13 22 24 25 24 25 -0.7458 179.1871 -2.1361 178.4172 179.4461 -0.0006 1.8425 -177.3644 -179.7511 1.042 69.7164 -109.0432 -108.7101 72.5304 1.1546 -179.3589 -179.3974 0.0892 68.2024 -170.8542 -50.7323 -111.2441 9.6992 129.8212 -0.5801 179.8727 178.6313 -0.9159 59.0569 -60.4446 178.9386 -120.1512 120.3474 -0.2695 -179.9696 0.1025 0.5468 -179.381 179.6766 -0.391 -0.7653 179.1671 11.2599 -168.1933 -169.9762 10.5707 -179.6108 0.2214 -0.198 179.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4970 LenP2D= 17256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.23D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00170 0.00429 0.01111 0.01549 0.01717 0.01739 0.01975 0.02066 0.02072 0.02075 0.02090 0.02094 0.02129 0.02742 0.03096 0.03269 0.04573 0.06966 0.07118 0.07219 0.07379 0.14374 0.15472 0.15884 0.15994 0.15999 0.16000 0.16012 0.16034 0.16048 0.16076 0.16196 0.16361 0.21963 0.23049 0.23489 0.24666 0.24669 0.24978 0.25038 0.25122 0.27987 0.32200 0.32835 0.33097 0.33383 0.33476 0.33580 0.33788 0.33869 0.34028 0.34387 0.34842 0.35150 0.35313 0.35639 0.36296 0.37473 0.42642 0.43673 0.45115 0.46307 0.46883 0.47596 0.49638 0.50184 0.59610 0.85676 RFO step: Lambda=-3.77160295D-08. 1 2 3 0.00164449 0.00000289 0.00000000 0.00000277 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.65072 1.87014 2.40607 2.71485 2.71260 2.84150 2.66904 2.87188 2.66722 2.88078 2.67057 2.07515 2.66243 2.06825 2.08643 2.08578 2.08506 2.08262 2.09213 2.08568 2.84064 2.57014 2.07162 2.06969 2.07273 1.93724 2.09041 2.07106 2.12140 2.08058 2.13978 2.06270 2.08633 2.15050 2.04532 2.10454 2.08087 2.09775 2.10195 2.10810 2.07306 2.14205 2.03958 2.10149 1.95744 1.93071 1.93299 1.89271 1.84771 1.89950 1.96761 1.94850 1.92020 1.87502 1.88175 1.86657 2.11797 2.09837 2.06484 2.12248 2.05125 2.10826 2.12833 2.09040 2.06444 -0.00743 3.12172 -0.04841 3.11042 3.11947 -0.00488 0.02392 -3.06744 3.13845 0.04708 0.74014 -2.33342 -2.37468 0.83495 0.03519 -3.11397 -3.12288 0.01114 0.79629 2.91182 -1.26372 -2.32823 -0.21270 1.89494 0.01437 -3.11393 3.10872 -0.01958 0.48815 -1.62445 2.58921 -2.60432 1.56627 -0.50326 3.13164 0.00292 -0.00231 -3.13103 3.12558 -0.02815 -0.02904 3.10042 0.06945 -3.01996 -3.13939 0.05439 -3.09739 0.03974 -0.00967 3.12745 0.00004 0.00000 0.00007 0.00000 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00001 0.00006 -0.00012 0.00006 0.00018 0.00006 0.00004 -0.00005 0.00001 -0.00004 0.00006 0.00005 0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00003 0.00002 -0.00012 0.00009 0.00005 -0.00015 -0.00005 0.00003 0.00002 -0.00008 -0.00011 0.00020 0.00003 -0.00005 0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00006 -0.00003 0.00003 0.00016 -0.00013 -0.00017 -0.00002 0.00005 -0.00012 0.00013 0.00015 -0.00001 0.00006 -0.00004 0.00006 -0.00015 0.00009 0.00001 -0.00002 0.00001 0.00006 0.00006 0.00012 0.00021 0.00033 0.00041 -0.00015 -0.00014 -0.00036 -0.00034 0.00132 0.00104 0.00152 0.00124 0.00000 0.00003 -0.00009 -0.00006 0.00100 0.00103 0.00080 0.00109 0.00112 0.00089 0.00007 0.00007 0.00005 0.00004 0.00427 0.00456 0.00435 0.00429 0.00458 0.00438 -0.00009 -0.00008 -0.00012 -0.00012 0.00005 0.00005 0.00006 0.00005 0.00075 0.00070 0.00102 0.00097 0.00002 -0.00011 0.00006 -0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00002 -0.00007 -0.00003 0.00014 0.00009 -0.00007 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00007 0.00005 0.00000 -0.00003 0.00002 0.00006 0.00014 0.00005 0.00008 -0.00003 0.00001 -0.00014 -0.00012 -0.00006 -0.00005 -0.00013 -0.00001 -0.00020 -0.00009 0.00011 0.00006 0.00007 0.00003 0.00005 -0.00007 0.00013 0.00009 -0.00004 0.00016 0.00008 0.00006 0.00007 0.00005 0.00006 0.00000 0.00009 0.00007 0.00001 0.00010 -0.00008 -0.00017 -0.00004 -0.00012 -0.00001 0.00007 0.00001 0.00009 0.00028 0.00045 0.00017 0.00033 0.00021 -0.00003 0.00004 -0.00020 0.00012 0.00001 0.00008 -0.00014 0.00003 0.00023 0.00007 0.00005 -0.00005 0.00001 -0.00005 0.00005 0.00006 0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00002 -0.00014 0.00010 0.00005 -0.00016 -0.00003 0.00000 0.00002 -0.00011 -0.00006 0.00016 0.00000 -0.00006 0.00006 0.00007 -0.00003 -0.00005 0.00006 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00012 0.00001 -0.00007 -0.00010 0.00002 -0.00009 0.00011 0.00013 -0.00003 0.00003 0.00001 0.00007 -0.00022 0.00014 0.00001 -0.00004 0.00003 0.00012 0.00020 0.00017 0.00029 0.00029 0.00042 -0.00029 -0.00026 -0.00042 -0.00039 0.00119 0.00103 0.00132 0.00115 0.00010 0.00009 -0.00002 -0.00003 0.00105 0.00095 0.00093 0.00118 0.00108 0.00105 0.00015 0.00013 0.00011 0.00009 0.00433 0.00456 0.00444 0.00436 0.00459 0.00448 -0.00017 -0.00025 -0.00016 -0.00024 0.00005 0.00012 0.00007 0.00015 0.00103 0.00115 0.00119 0.00131 0.00023 -0.00014 0.00010 -0.00027 2.65084 1.87015 2.40616 2.71471 2.71263 2.84173 2.66911 2.87193 2.66717 2.88079 2.67051 2.07520 2.66249 2.06829 2.08645 2.08580 2.08505 2.08265 2.09213 2.08566 2.84060 2.57015 2.07167 2.06972 2.07275 1.93709 2.09052 2.07111 2.12124 2.08055 2.13978 2.06273 2.08623 2.15044 2.04548 2.10454 2.08082 2.09780 2.10202 2.10808 2.07302 2.14211 2.03956 2.10145 1.95741 1.93067 1.93297 1.89267 1.84784 1.89951 1.96754 1.94841 1.92022 1.87494 1.88187 1.86670 2.11794 2.09840 2.06485 2.12255 2.05103 2.10840 2.12834 2.09036 2.06447 -0.00731 3.12191 -0.04824 3.11071 3.11976 -0.00446 0.02363 -3.06770 3.13803 0.04669 0.74133 -2.33239 -2.37336 0.83611 0.03529 -3.11388 -3.12290 0.01112 0.79734 2.91278 -1.26279 -2.32706 -0.21162 1.89600 0.01452 -3.11380 3.10884 -0.01949 0.49247 -1.61990 2.59365 -2.59996 1.57086 -0.49878 3.13147 0.00267 -0.00247 -3.13128 3.12563 -0.02802 -0.02897 3.10056 0.07048 -3.01881 -3.13820 0.05569 -3.09716 0.03959 -0.00957 3.12718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.007506 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.168960e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 8 23 11 4 5 11 6 9 7 10 8 14 8 15 16 17 18 19 20 21 12 13 22 24 25 1.4027 0.9896 1.2732 1.4366 1.4354 1.5037 1.4124 1.5197 1.4114 1.5244 1.4132 1.0981 1.4089 1.0945 1.1041 1.1037 1.1034 1.1021 1.1071 1.1037 1.5032 1.3601 1.0963 1.0952 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 11 11 13 12 12 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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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 23 23 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 14 14 5 5 15 15 2 2 3 3 11 11 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 8 8 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 6 7 6 9 6 9 7 10 7 10 2 12 2 12 8 14 8 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 1 7 1 7 1 6 1 6 13 22 13 22 24 25 24 -0.4259 178.8611 -2.7739 178.2138 178.7324 -0.2799 1.3706 -175.7515 179.8197 2.6976 42.4068 -133.6949 -136.059 47.8393 2.0161 -178.4175 -178.928 0.6385 45.6239 166.8352 -72.4058 -133.398 -12.1867 108.5723 0.8233 -178.415 178.1166 -1.1217 27.9688 -93.0744 148.3506 -149.2164 89.7404 -28.8345 179.4298 0.1673 -0.1325 -179.395 179.0827 -1.6127 -1.6639 177.6407 3.9791 -173.031 -179.8738 3.1161 -177.4671 2.2767 -0.5538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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0.00777 -0.00279 0.00228 -0.01334 0.03530 0.01584 0.08110 -0.01326 0.20992 -0.06808 -0.13272 -0.22571 0.02291 0.11627 -0.01080 0.10074 0.06437 0.02392 0.02922 0.05810 -0.14500 0.25852 -0.26630 -0.43837 -0.34140 -0.73141 -0.17618 1.02632 -0.18578 -0.27072 -0.19031 0.14248 -0.00355 0.01188 -0.05539 0.01997 0.01444 -0.00007 0.00066 0.00233 0.00125 0.00215 -0.00481 -0.00003 0.00068 0.00026 -0.00190 0.00027 -0.00016 -0.00009 0.00194 0.00031 0.00029 -0.00021 0.00137 -0.00081 0.00015 0.00000 0.00018 0.00071 0.00015 0.00074 0.00373 -0.00751 0.00274 0.00321 0.00682 0.00738 -0.00110 0.02823 -0.03490 -0.02071 -0.03814 0.02421 -0.03191 -0.00041 -0.03541 -0.03674 -0.04306 -0.01597 -0.00331 0.00620 -0.01320 0.04698 -0.01159 -0.03059 -0.12123 0.04340 -0.00910 -0.00531 -0.01892 0.00380 -0.00327 -0.05030 -0.01184 0.00625 0.00286 0.00141 -0.01291 0.01767 0.00951 0.09356 -0.37391 0.03599 -0.59012 -0.16822 -0.11266 0.44258 0.43694 0.00146 0.11309 0.25484 0.32535 0.33480 0.31117 0.09102 1.88774 -0.01610 -0.04908 -0.18461 -0.06637 -0.06066 0.02410 0.21087 0.01802 0.48075 0.03741 -0.42877 -1.05413 0.17780 -0.68991 0.08880 0.71750 -0.19782 0.22728 0.40518 -0.40031 0.62232 -0.12374 0.55717 0.30904 -0.81634 -0.41927 -0.80650 0.38811 0.66862 -1.30752 -1.32208 0.11185 -0.60001 0.17531 1.27254 -0.81162 -0.55765 0.19184 0.15218 -0.14949 0.00983 0.08499 0.61200 -0.23118 0.03782 -0.32334 0.33067 0.23325 1.01669 0.00124 -0.29170 0.29654 -0.00153 -0.09927 -0.23140 -0.09372 -0.06368 0.24503 -0.56102 0.09927 0.79098 0.60809 1.67880 0.49668 -2.42080 0.54081 1.06749 1.19710 -1.52494 -0.22111 0.11552 0.22877 -0.05805 -0.03151 0.02331 -0.05471 0.01649 -0.01993 -0.01505 0.06881 0.01248 -0.03806 -0.00083 0.01374 0.01060 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13225 0.85948 0.94617 0.88824 1.02619 1.13995 1.30871 0.25534 0.35029 0.52351 1.13246 0.85919 0.97541 0.84456 1.30567 0.96809 1.12722 0.38475 0.32778 0.24305 1.17422 0.81378 0.74548 0.44074 0.89903 0.91678 0.84025 -0.05465 -0.03666 0.21616 1.17438 0.81386 0.75911 0.37240 0.91851 0.91631 0.75529 -0.15336 -0.17316 0.19735 1.17438 0.81386 0.75868 0.36995 0.92501 0.91286 0.75556 -0.13663 -0.19392 0.21090 1.17425 0.81404 0.74057 0.54971 0.92260 0.91129 0.83519 0.22977 0.20996 0.29025 1.17428 0.81402 0.74563 0.55625 0.92217 0.92294 0.81293 0.17294 0.24604 0.25618 1.17444 0.81395 0.78149 0.27819 0.76717 0.97907 0.80080 -0.01779 -0.12594 0.18455 1.17413 0.81426 0.72114 0.73562 0.93391 0.88858 0.93433 0.24834 0.17278 0.23062 1.17414 0.81425 0.72172 0.74286 0.92946 0.89488 0.93086 0.24333 0.17677 0.22664 1.17452 0.81365 0.78866 0.40907 0.94418 0.69715 0.87013 0.10720 0.15000 0.04963 1.17443 0.81397 0.76500 0.45103 0.93810 0.76567 0.91154 0.00519 0.24720 0.09701 1.17446 0.81416 0.76458 0.59965 0.95113 0.70162 0.95790 0.11311 0.22523 0.22775 0.51956 0.23852 0.51469 0.21578 0.51025 0.25411 0.51490 0.25541 0.50552 0.22532 0.50876 0.24435 0.51104 0.23937 0.51383 0.24802 0.51607 0.22916 0.48368 0.16058 0.51858 0.25086 0.51177 0.23658 0.5328 0.7519 2.3173 2.4938 -69.8026 -69.4125 -81.0619 10.5313 -6.2252 1.1312 3.6231 4.0131 -7.6362 10.5313 -6.2252 1.1312 7.7197 -7.5553 0.1448 17.9035 22.6014 16.8211 0.1127 -6.6100 -4.4981 1.4547 -1918.2364 -877.0700 -245.6765 166.5590 -40.8599 -32.2890 34.8332 -16.1726 39.9892 -498.5310 -418.5750 -198.6071 22.5443 8.0764 1.4635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491903 0.000000 4.234493 2.423690 0.000000 3.754137 2.983173 1.436635 0.000000 3.700879 3.619934 1.435444 2.484429 0.000000 2.471500 4.360051 2.457462 1.412396 2.839292 0.000000 2.395477 4.808454 2.459740 2.844859 1.411433 2.448999 0.000000 1.402698 5.107127 2.833012 2.454176 2.447783 1.413204 1.408896 0.000000 4.987419 2.871821 2.593482 1.519735 3.897530 2.516354 4.363562 3.827691 0.000000 4.897826 4.133039 2.604182 3.906040 1.524443 4.361338 2.506453 3.816898 5.195540 0.000000 5.738110 1.273240 1.503658 2.529277 2.565164 3.823476 3.848622 4.336405 2.976944 3.057811 0.000000 6.585155 2.409945 2.581513 3.753379 3.143341 4.929022 4.496532 5.228946 4.237901 3.065136 1.503201 0.000000 7.933428 2.858699 3.839320 4.916955 4.456786 6.181988 5.834165 6.566222 5.119974 4.179969 2.500490 1.360059 0.000000 2.733635 5.065335 3.451637 2.171463 3.937404 1.098123 3.443615 2.182635 2.693472 5.459152 4.698618 5.849330 7.047772 0.000000 2.586274 5.745385 3.459763 3.938546 2.184334 3.430791 1.094472 2.160446 5.456510 2.700440 4.744893 5.213738 6.520279 4.333558 0.000000 5.767672 2.660397 2.850264 2.189531 4.235515 3.334860 4.912589 4.553354 1.104093 5.372995 2.786189 3.785063 4.499866 3.582700 5.997215 0.000000 4.937381 3.963901 3.487484 2.170115 4.649495 2.595446 4.840355 4.005432 1.103749 6.052911 4.047956 5.246842 6.142880 2.307857 5.905836 1.791201 0.000000 5.571600 2.602055 2.997020 2.171472 4.305220 3.174517 4.863209 4.415314 1.103365 5.484332 3.121411 4.519327 5.250393 3.341681 5.930915 1.761402 1.794978 0.000000 5.769465 3.618903 2.794383 4.191250 2.199345 4.910000 3.396694 4.595644 5.273613 1.102075 2.729238 2.671206 3.553510 5.991364 3.700385 5.368269 6.245931 5.383226 0.000000 5.348270 4.668336 3.166533 4.455506 2.189624 4.903000 3.044298 4.334021 5.704827 1.107110 3.478349 3.029953 4.080413 5.983188 3.123694 5.719419 6.532968 6.133535 1.780801 0.000000 4.853454 5.031626 3.444758 4.601488 2.166572 4.808896 2.618912 4.002780 5.975450 1.103694 4.051772 4.147285 5.201001 5.879777 2.400622 6.286016 6.770240 6.209905 1.782427 1.776558 0.000000 6.247713 3.362373 2.746197 3.949782 2.905606 4.904215 4.136340 4.979907 4.684665 2.696333 2.232629 1.096256 2.139667 5.866846 4.726009 4.284147 5.595165 5.153706 2.635930 2.313316 3.771026 0.000000 0.989638 6.825704 4.709126 3.938443 4.427914 2.535267 3.238206 1.985368 4.940887 5.736645 6.189776 7.136911 8.464208 2.372943 3.558994 5.776799 4.676934 5.532566 6.551282 6.199440 5.766589 6.869652 0.000000 8.661851 3.952212 4.731353 5.843209 5.176344 7.045879 6.520504 7.334894 6.091907 4.703021 3.509785 2.150714 1.095235 7.926794 7.108092 5.408491 7.075674 6.296836 4.126280 4.371854 5.684648 2.500830 9.233994 0.000000 8.421276 2.549446 4.200839 5.136273 5.010404 6.491010 6.395581 7.024900 5.091370 4.844508 2.712819 2.129382 1.096842 7.286117 7.150657 4.465536 6.131997 5.013268 4.088691 4.936757 5.822853 3.109173 8.887644 1.881766 0.000000 1.3834398 0.5459163 0.4132980 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4961 LenP2D= 17108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.755151761184 -575.852850088510 -0.097698327326 -575.950169023200 -0.097318934689 -575.272343715315 0.677825307884 -575.955709148304 -0.683365432988 -576.028843870740 -0.073134722436 -576.029382122687 -0.000538251947 -576.029624072111 -0.000241949425 -576.029653777005 -0.000029704894 -576.029655067400 -0.000001290394 -576.029618148984 0.000036918416 -576.029618420026 -0.000000271042 -576.029618405329 0.000000014697 -576.029618570271 -0.000000164942 -576.029618577412 -0.000000007140 -576.029618578214 -0.000000000802 -576.029618578269 -0.000000000055 -576.029618578272 -0.000000000003 -576.029618578280 -0.000000000008 -576.029618578 19 5.739480306138e+02 -2.861320146297e+03 9.523814516839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09635299e-01 2.95810528e-01 9.11689803e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029867888 -0.000240479 0.003558176 -0.034711539 0.021525089 -0.067787822 0.005442191 0.001612566 -0.001173682 0.001465942 0.003933200 -0.001584624 0.001011258 -0.004143980 0.003837827 -0.004975919 -0.007266458 -0.000722939 -0.002585123 0.004267926 -0.001132683 -0.001429366 -0.001877383 0.000590747 -0.009355355 0.012758732 -0.006924368 -0.006783047 -0.012770017 -0.002019095 0.025659661 -0.019001732 0.057103783 0.020673048 0.002267349 0.001388657 -0.028632817 -0.003328625 0.001020719 0.004934949 0.007906889 0.000218148 0.002484683 -0.003575669 0.000051544 -0.003519416 0.001424456 0.003659314 0.004514471 0.001585761 0.000867083 -0.000093861 0.000137351 0.001165354 -0.002792130 -0.000270094 -0.001807940 -0.003658151 -0.000466920 0.001908615 0.003715533 -0.000964555 0.000653928 0.000444205 -0.001989996 0.005302627 -0.000574154 -0.001031853 0.000020542 -0.002460971 -0.002025948 0.010350953 0.001358018 0.001534392 -0.008544862 0.067787822 0.013590999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.042194080384 -576.042209854116 -0.000015773733 -576.042209513227 0.000000340889 -576.042209924634 -0.000000411407 -576.042209933104 -0.000000008470 -576.042209937071 -0.000000003968 -576.042209937243 -0.000000000172 -576.042209937249 -0.000000000005 -576.042209937248 0.000000000001 -576.042209937 9 5.731674972746e+02 -2.837678732773e+03 9.410502037272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.802306 -18.746996 -9.984738 -9.976687 -9.930395 -9.929626 -9.916300 -9.915354 -9.913659 -9.910695 -9.904720 -9.898142 -9.886252 -0.980209 -0.939911 -0.789513 -0.721603 -0.712768 -0.694044 -0.641290 -0.624933 -0.591231 -0.552042 -0.525354 -0.487969 -0.482516 -0.454499 -0.439901 -0.399067 -0.391708 -0.379829 -0.375008 -0.368282 -0.366842 -0.357377 -0.353493 -0.349618 -0.338773 -0.330378 -0.322042 -0.315678 -0.299437 -0.279160 -0.246628 -0.222384 -0.205854 -0.196752 -0.104694 -0.041532 -0.034013 0.021774 0.025901 0.086733 0.087925 0.092151 0.108834 0.109629 0.122155 0.134880 0.143698 0.157825 0.167673 0.170197 0.173186 0.177497 0.184218 0.185695 0.207647 0.220601 0.229393 0.242485 0.251353 0.257879 0.261440 0.265560 0.275275 0.293035 0.296565 0.304742 0.321267 0.330454 0.330719 0.343428 0.365428 0.368127 0.375141 0.382603 0.387765 0.392340 0.400212 0.417275 0.423277 0.437542 0.447353 0.455179 0.462266 0.482872 0.486534 0.505986 0.513582 0.537042 0.557281 0.571435 0.593425 0.596599 0.637431 0.655051 0.671029 0.694598 0.719656 0.741777 0.750130 0.782082 0.802162 0.828162 0.861251 0.874321 0.886879 0.904184 0.909926 0.940738 0.969175 0.979962 1.016307 1.062396 1.073458 1.089254 1.101580 1.111648 1.129545 1.158425 1.181034 1.182618 1.198470 1.267906 1.301414 1.334231 1.353319 1.397351 1.696598 1.720315 22.276564 22.450326 22.518815 22.595876 22.604367 22.630979 22.642256 22.680742 22.690936 22.704709 22.798760 41.508790 41.564070 29.116847 29.116954 15.955356 15.956647 15.955994 15.955889 15.954068 15.956566 15.953155 15.953442 15.953255 15.955594 15.955509 2.585531 2.604643 1.543443 1.531677 1.634549 1.675183 1.468172 1.490860 1.635887 1.612039 1.525515 1.722453 1.328703 1.162033 1.335145 1.247589 1.318410 1.463495 1.296069 1.169943 1.106144 1.629612 1.479487 1.380428 1.428618 1.375597 1.561190 1.663707 1.760335 1.491369 1.400275 1.196653 1.798189 2.221529 1.712584 1.419626 1.602945 1.749925 1.514002 1.447534 1.167897 1.724428 1.113436 1.135703 1.143440 1.285874 1.326471 1.382184 1.169684 1.236441 1.018145 1.302004 1.883530 1.235317 0.919625 1.425405 1.298477 1.508646 1.305306 1.326124 1.287129 1.554760 1.560384 1.568913 1.447774 1.585581 1.619966 1.629448 1.585731 1.517056 1.803050 2.336563 1.717409 1.608944 2.066623 1.801661 2.262354 1.924405 1.788127 2.191808 2.277543 1.871270 2.200883 1.731085 2.017731 2.252234 2.370829 1.618211 2.149497 2.341711 2.735686 2.807618 2.578160 2.567255 2.149112 2.588332 2.573878 2.129607 2.329273 2.517514 2.486292 2.692711 2.998805 2.626462 2.947939 2.885818 2.928488 2.897319 2.779193 2.823781 3.002879 2.726254 2.759388 2.634627 2.710701 2.838456 2.664791 2.851033 2.692133 2.699696 2.943846 2.730897 2.668198 2.702987 2.762287 2.935779 5.157869 5.114744 57.411472 57.396065 57.407939 57.412946 57.406466 57.395265 57.392750 57.393475 57.396844 57.394660 57.385864 105.845773 105.843207 5.731674972746D+02 PT2364.100S 2018-01-16T07:10:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.430141 -0.168181 0.044872 0.419319 0.409354 -0.677613 -0.623373 0.364073 -0.853717 -0.854922 -0.004181 -0.169152 -0.529594 0.241921 0.269525 0.235638 0.229684 0.269158 0.246885 0.249583 0.238153 0.254772 0.355734 0.230556 0.251649 0.00000 -9.92963 -9.91630 -9.91535 -9.91366 -9.91069 -9.90472 -9.89814 -9.88625 -0.98021 -0.93991 -0.78951 -0.72160 -0.71277 -0.69404 -0.64129 -0.62493 -0.59123 -0.55204 -0.52535 -0.48797 -0.48252 -0.45450 -0.43990 -0.39907 -0.39171 -0.37983 -0.37501 -0.36828 -0.36684 -0.35738 -0.35349 -0.34962 -0.33877 -0.33038 -0.32204 -0.31568 -0.29944 -0.27916 -0.24663 -0.22238 -0.20585 -0.19675 -0.10469 -0.04153 -0.03401 0.02177 0.02590 0.08673 0.08792 0.09215 0.10883 0.10963 0.12216 0.13488 0.14370 0.15782 0.16767 0.17020 0.17319 0.17750 0.18422 0.18569 0.20765 0.22060 0.22939 0.24248 0.25135 0.25788 0.26144 0.26556 0.27527 0.29304 0.29656 0.30474 0.32127 0.33045 0.33072 0.34343 0.36543 0.36813 0.37514 0.38260 0.38776 0.39234 0.40021 0.41728 0.42328 0.43754 0.44735 0.45518 0.46227 0.48287 0.48653 0.50599 0.51358 0.53704 0.55728 0.57144 0.59342 0.59660 0.63743 0.65505 0.67103 0.69460 0.71966 0.74178 0.75013 0.78208 0.80216 0.82816 0.86125 0.87432 0.88688 0.90418 0.90993 0.94074 0.96917 0.97996 1.01631 1.06240 1.07346 1.08925 1.10158 1.11165 1.12955 1.15842 1.18103 1.18262 1.19847 1.26791 1.30141 1.33423 1.35332 1.39735 1.69660 1.72032 22.27656 22.45033 22.51881 22.59588 22.60437 22.63098 22.64226 22.68074 22.69094 22.70471 22.79876 41.50879 41.56407 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 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 -18.80231 -18.74700 -9.98474 -9.97669 -9.93040 -9.92963 -9.91630 -9.91535 -9.91366 -9.91069 -9.90472 -9.89814 -9.88625 -0.98021 -0.93991 -0.78951 -0.72160 -0.71277 -0.69404 -0.64129 -0.62493 -0.59123 -0.55204 -0.52535 -0.48797 -0.48252 -0.45450 -0.43990 -0.39907 -0.39171 -0.37983 -0.37501 -0.36828 -0.36684 -0.35738 -0.35349 -0.34962 -0.33877 -0.33038 -0.32204 -0.31568 -0.29944 -0.27916 -0.24663 -0.22238 -0.20585 -0.19675 -0.10469 -0.04153 -0.03401 0.02177 0.02590 0.08673 0.08792 0.09215 0.10883 0.10963 0.12216 0.13488 0.14370 0.15782 0.16767 0.17020 0.17319 0.17750 0.18422 0.18569 0.20765 0.22060 0.22939 0.24248 0.25135 0.25788 0.26144 0.26556 0.27527 0.29304 0.29656 0.30474 0.32127 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85943 0.94932 0.89842 1.01046 1.13546 1.30773 0.26518 0.34520 0.52697 1.13254 0.85914 0.97441 0.87962 1.29242 1.02147 1.04818 0.40971 0.31145 0.30032 1.17430 0.81382 0.74238 0.51291 0.88948 0.90299 0.82416 -0.04190 -0.08138 0.22757 1.17446 0.81385 0.75980 0.41009 0.90998 0.90908 0.73457 -0.13154 -0.17264 0.18883 1.17444 0.81389 0.75697 0.40969 0.91482 0.90212 0.74373 -0.10971 -0.18422 0.21575 1.17430 0.81406 0.74127 0.56098 0.91645 0.90474 0.82502 0.20498 0.19246 0.28852 1.17430 0.81404 0.74515 0.56623 0.91599 0.92075 0.80690 0.12423 0.22347 0.25535 1.17449 0.81397 0.77937 0.30314 0.75887 0.97060 0.79288 -0.01740 -0.09168 0.18792 1.17418 0.81428 0.72336 0.73357 0.93283 0.86359 0.93899 0.21277 0.16718 0.24656 1.17419 0.81428 0.72207 0.74609 0.92988 0.87827 0.92490 0.23198 0.17822 0.22667 1.17460 0.81370 0.78403 0.44347 0.92334 0.75693 0.79008 0.09884 0.13113 0.08282 1.17446 0.81402 0.76446 0.46171 0.93183 0.80628 0.85667 -0.02937 0.18691 0.14881 1.17449 0.81419 0.76237 0.62833 0.94382 0.76993 0.87229 0.11922 0.23152 0.22427 0.51370 0.25607 0.51153 0.22919 0.50741 0.25881 0.51367 0.27383 0.50446 0.22854 0.50958 0.24299 0.50829 0.26042 0.51074 0.24961 0.51532 0.25123 0.48389 0.15813 0.51256 0.26468 0.50626 0.24069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.430482 -0.229274 0.035654 0.403529 0.362523 -0.622776 -0.546408 0.327835 -0.807305 -0.826545 0.001058 -0.115787 -0.540430 0.230234 0.259282 0.233779 0.212500 0.267002 0.247431 0.231291 0.239647 0.233455 0.357979 0.222762 0.253046 0.00000 4.67032540e-01 -6.32645429e-02 7.28116632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1871 -0.1608 1.8507 2.2046 -70.5464 -70.0077 -80.7672 12.4364 -6.2844 0.0731 3.2274 3.7661 -6.9935 12.4364 -6.2844 0.0731 14.8207 -16.7333 -9.6916 20.7809 18.6595 11.0740 0.5776 -11.2294 -2.0746 1.3934 -2025.4619 -956.9755 -206.3354 169.7471 -41.7007 -35.3576 75.0230 7.9689 71.7511 -529.9474 -435.2888 -201.7964 27.4513 -0.4656 2.9615 0 -576.0422099 4.388E-9 2.007E-5 2.3994755,2.799992,-5.1994675,9.2461517,-4.6722856,0.0543435 C01 [X(C11H12O2)] 0.4670325 -0.0632645 0.7281166 @ 0.000046812 -0.000023939 -0.000003576 -0.000034848 0.000038338 -0.000045286 0.000077995 0.000021653 -0.000004471 -0.000022105 -0.000014442 -0.000007902 -0.000000874 -0.000023443 0.000015640 0.000006462 -0.000031711 0.000007345 -0.000033039 0.000019198 -0.000006008 -0.000023841 0.000027144 -0.000007869 -0.000002587 0.000014942 -0.000004119 -0.000020115 -0.000019932 -0.000032761 -0.000012021 -0.000043465 0.000055754 -0.000023305 0.000003016 -0.000008754 -0.000004436 -0.000013825 -0.000008761 0.000004289 0.000015109 0.000003356 0.000004375 -0.000012833 -0.000004801 0.000002080 0.000004632 0.000009038 0.000012541 0.000002616 0.000008372 0.000001459 -0.000002864 0.000007000 0.000005731 -0.000005376 -0.000001197 -0.000000377 0.000016741 0.000013989 0.000006365 -0.000000005 -0.000004631 0.000018758 0.000009272 0.000009021 -0.000007307 0.000002128 -0.000000560 -0.000003105 0.000002559 0.000012278 0.000001092 0.000014488 -0.000001097 164.11649999999997 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000241372 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15845.inp" -scrdir="/scratch/" chk=000241372-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 000241372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000149 0.000038 0.018885 0.006008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.4188091483 154 360 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491903 0.000000 4.234494 2.423690 0.000000 3.754138 2.983173 1.436635 0.000000 3.700879 3.619934 1.435444 2.484429 0.000000 2.471500 4.360051 2.457462 1.412396 2.839292 0.000000 2.395477 4.808455 2.459741 2.844860 1.411433 2.449000 0.000000 1.402699 5.107126 2.833012 2.454176 2.447782 1.413204 1.408896 0.000000 4.987419 2.871821 2.593482 1.519734 3.897530 2.516354 4.363562 3.827690 0.000000 4.897826 4.133039 2.604182 3.906039 1.524443 4.361338 2.506453 3.816897 5.195540 0.000000 5.738110 1.273240 1.503658 2.529276 2.565164 3.823477 3.848622 4.336404 2.976944 3.057811 0.000000 6.585156 2.409945 2.581513 3.753378 3.143341 4.929022 4.496532 5.228945 4.237901 3.065136 1.503201 0.000000 7.933429 2.858699 3.839319 4.916955 4.456786 6.181989 5.834166 6.566222 5.119974 4.179969 2.500490 1.360059 0.000000 2.733635 5.065335 3.451637 2.171463 3.937403 1.098122 3.443614 2.182635 2.693471 5.459151 4.698617 5.849329 7.047771 0.000000 2.586274 5.745384 3.459763 3.938546 2.184334 3.430791 1.094471 2.160446 5.456510 2.700440 4.744893 5.213738 6.520280 4.333558 0.000000 5.767672 2.660397 2.850263 2.189531 4.235515 3.334860 4.912589 4.553354 1.104093 5.372995 2.786189 3.785063 4.499866 3.582700 5.997215 0.000000 4.937381 3.963901 3.487484 2.170115 4.649495 2.595446 4.840355 4.005432 1.103749 6.052910 4.047956 5.246841 6.142880 2.307856 5.905835 1.791201 0.000000 5.571600 2.602055 2.997020 2.171472 4.305220 3.174517 4.863209 4.415314 1.103365 5.484332 3.121411 4.519326 5.250393 3.341681 5.930916 1.761402 1.794978 0.000000 5.769465 3.618904 2.794384 4.191250 2.199345 4.910000 3.396694 4.595643 5.273614 1.102075 2.729238 2.671206 3.553511 5.991364 3.700384 5.368269 6.245931 5.383226 0.000000 5.348271 4.668336 3.166533 4.455506 2.189624 4.903000 3.044298 4.334020 5.704827 1.107109 3.478349 3.029954 4.080413 5.983188 3.123693 5.719419 6.532968 6.133535 1.780800 0.000000 4.853455 5.031626 3.444759 4.601488 2.166572 4.808897 2.618912 4.002781 5.975451 1.103694 4.051771 4.147286 5.201002 5.879778 2.400622 6.286017 6.770240 6.209906 1.782426 1.776557 0.000000 6.247714 3.362373 2.746196 3.949782 2.905606 4.904215 4.136340 4.979906 4.684665 2.696333 2.232629 1.096256 2.139667 5.866845 4.726009 4.284147 5.595165 5.153705 2.635930 2.313317 3.771026 0.000000 0.989638 6.825704 4.709126 3.938444 4.427914 2.535267 3.238206 1.985368 4.940887 5.736645 6.189776 7.136911 8.464209 2.372943 3.558994 5.776799 4.676934 5.532567 6.551282 6.199440 5.766589 6.869651 0.000000 8.661851 3.952212 4.731352 5.843209 5.176344 7.045879 6.520504 7.334894 6.091907 4.703020 3.509785 2.150714 1.095235 7.926794 7.108091 5.408491 7.075673 6.296835 4.126280 4.371854 5.684648 2.500830 9.233994 0.000000 8.421277 2.549447 4.200839 5.136273 5.010405 6.491011 6.395582 7.024900 5.091370 4.844509 2.712820 2.129382 1.096842 7.286117 7.150657 4.465537 6.131997 5.013269 4.088692 4.936758 5.822853 3.109173 8.887645 1.881766 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,10,12,6,7,4,5,8,11,3,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s4;s5;s2s3;s11;s12;s6;s7;s9;s9;s9;s10;s10;s10;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3834399 0.5459162 0.4132980 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= 5253 NPrTT= 26874 LenC2= 4961 LenP2D= 17108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.776421376303 -575.863537881983 -0.087116505680 -575.906960978645 -0.043423096662 -575.440543496993 0.466417481652 -576.006528484991 -0.565984987998 -576.040456333288 -0.033927848297 -576.041862538681 -0.001406205394 -576.042004435855 -0.000141897174 -576.042060267719 -0.000055831863 -576.042063525182 -0.000003257463 -576.042228348066 -0.000164822884 -576.042228212588 0.000000135479 -576.042228564739 -0.000000352152 -576.042228650143 -0.000000085403 -576.042228692041 -0.000000041899 -576.042228692792 -0.000000000750 -576.042228692876 -0.000000000084 -576.042228692880 -0.000000000005 -576.042228692890 -0.000000000010 -576.042228693 19 5.731674205555e+02 -2.837678518722e+03 9.410500603250e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 5.68D+02 1.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 9.91D+01 2.62D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 3.63D-01 7.85D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.83D-04 1.18D-03. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.39D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.15D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 1.31D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.973 -1.088 131.061 0.657 3.205 68.954 392.174 18.400 251.685 15.338 18.681 118.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1047.900S 2018-01-16T07:15:23.000+01:00 -18.80230 -18.74699 -9.98474 -9.97669 -9.93040 -9.92963 -9.91631 -9.91536 -9.91366 -9.91069 -9.90473 -9.89814 -9.88625 -0.98021 -0.93991 -0.78952 -0.72160 -0.71277 -0.69405 -0.64129 -0.62493 -0.59123 -0.55204 -0.52536 -0.48797 -0.48252 -0.45450 -0.43990 -0.39907 -0.39171 -0.37983 -0.37501 -0.36828 -0.36684 -0.35738 -0.35349 -0.34962 -0.33877 -0.33038 -0.32204 -0.31568 -0.29944 -0.27916 -0.24663 -0.22238 -0.20586 -0.19675 -0.10470 -0.04154 -0.03401 0.02177 0.02590 0.08673 0.08792 0.09215 0.10883 0.10964 0.12215 0.13488 0.14370 0.15782 0.16766 0.17018 0.17319 0.17749 0.18422 0.18569 0.20764 0.22058 0.22937 0.24247 0.25136 0.25788 0.26141 0.26556 0.27528 0.29303 0.29658 0.30471 0.32127 0.33045 0.33070 0.34344 0.36542 0.36812 0.37513 0.38259 0.38774 0.39237 0.40022 0.41727 0.42327 0.43753 0.44733 0.45516 0.46224 0.48288 0.48653 0.50599 0.51360 0.53703 0.55726 0.57143 0.59344 0.59660 0.63745 0.65504 0.67101 0.69459 0.71965 0.74178 0.75010 0.78206 0.80215 0.82817 0.86125 0.87431 0.88688 0.90417 0.90992 0.94073 0.96915 0.97996 1.01632 1.06239 1.07343 1.08925 1.10156 1.11163 1.12956 1.15838 1.18102 1.18257 1.19845 1.26789 1.30142 1.33425 1.35333 1.39737 1.69660 1.72032 22.27656 22.45032 22.51881 22.59588 22.60437 22.63098 22.64225 22.68074 22.69093 22.70470 22.79876 41.50879 41.56407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.430460 -0.229251 0.035737 0.403634 0.362468 -0.622787 -0.546469 0.327705 -0.807346 -0.826484 0.001035 -0.115874 -0.540354 0.230237 0.259314 0.233805 0.212490 0.267004 0.247420 0.231281 0.239656 0.233480 0.357975 0.222760 0.253023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.072485 -0.229251 0.035737 0.403634 0.362468 -0.392550 -0.287155 0.327705 -0.094048 -0.108127 0.001035 0.117607 -0.064571 0.00000 -4.56412183e-01 -2.23739682e-01 -7.02643161e-01 1.98972801e+02 -1.08774929e+00 1.31060633e+02 6.57450054e-01 3.20495938e+00 6.89537209e+01 -10.5630 -0.0003 0.0003 0.0007 4.6326 11.9556 51.0627 64.4631 107.7486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0464 64.4587 107.7474 142.9218 151.6958 180.1872 195.9543 217.4220 245.7464 290.8716 301.0011 312.7442 345.2803 385.8207 420.7930 498.9930 508.3115 524.9135 552.8122 561.9819 583.3625 605.3377 714.8230 726.2855 802.9474 838.2653 874.9090 949.0295 957.8986 978.5216 991.3448 1007.7906 1027.7052 1038.9268 1041.4344 1042.8762 1060.8900 1135.0451 1180.7354 1223.2703 1248.9419 1296.0780 1319.0011 1370.9264 1402.0525 1402.2446 1404.3353 1428.8485 1449.6904 1459.1849 1478.0507 1480.8612 1483.5135 1534.7954 1586.6465 1619.5339 1632.3802 2980.1662 2993.1405 3062.6897 3081.6283 3089.7630 3096.1588 3098.5711 3109.9378 3140.1094 3156.3048 3213.0369 3577.5376 4.1823 5.1111 2.7487 1.0642 1.0825 3.2826 3.4182 2.9455 4.5484 4.1485 3.6937 4.0801 3.3039 1.1175 4.8518 2.2767 3.5531 3.0158 4.0709 2.9457 4.9250 3.3638 2.9125 3.0940 4.1587 1.4224 1.4622 3.3819 3.0720 3.8845 1.4123 1.0950 1.7098 1.5873 1.6269 1.5568 1.6824 1.6406 1.3914 2.2691 1.7205 1.5248 5.4367 6.0822 1.2515 1.2288 1.2149 2.1474 1.9791 1.1114 1.2431 1.0793 1.4378 8.4847 6.9652 5.7584 4.6975 1.0409 1.0366 1.0934 1.0970 1.1004 1.0589 1.0990 1.0914 1.0942 1.0923 1.1157 1.0660 0.0064 0.0125 0.0188 0.0128 0.0147 0.0628 0.0773 0.0820 0.1618 0.2068 0.1972 0.2351 0.2321 0.0980 0.5062 0.3340 0.5409 0.4896 0.7330 0.5481 0.9875 0.7262 0.8768 0.9616 1.5797 0.5889 0.6594 1.7946 1.6608 2.1914 0.8178 0.6552 1.0640 1.0094 1.0396 0.9976 1.1156 1.2453 1.1429 2.0005 1.5812 1.5091 5.5728 6.7351 1.4494 1.4235 1.4117 2.5831 2.4506 1.3943 1.6001 1.3945 1.8643 11.7757 10.3310 8.8988 7.3750 5.4466 5.4715 6.0425 6.1379 6.1893 5.9808 6.2170 6.2194 6.3570 6.4113 6.7860 8.0383 1.5654 6.1038 1.6541 0.5083 0.2569 5.4277 4.3903 2.5599 2.5249 0.1318 10.1157 1.6853 2.3986 143.0686 3.0225 9.2955 1.5426 5.2145 0.7476 0.8903 17.6560 11.9334 5.4889 8.6624 9.1585 18.0310 23.9285 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