Gaussian 09 GINC-KIMIK2080 CBGUSER 000097999 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16127.inp" -scrdir="/scratch/" chk=000097999.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097999 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 5 22 10 11 10 5 6 10 12 7 13 8 14 15 9 16 17 9 18 19 20 21 23 24 25 1.4274 0.972 1.3634 1.4312 1.2235 1.5341 1.5311 1.501 1.0982 1.5291 1.0974 1.525 1.0969 1.0984 1.5232 1.0968 1.0982 1.5246 1.097 1.0957 1.0968 1.0957 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 3 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 22 11 6 10 12 10 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 4 4 23 24 25 24 25 25 107.7872 115.4398 111.8857 109.7612 108.917 108.4226 110.6024 107.1362 110.0194 107.292 107.7446 111.6673 111.1699 108.7909 112.017 110.6904 109.9708 108.5086 109.2145 106.2578 112.1836 109.6401 109.6113 109.9917 109.69 105.507 111.3625 109.5008 109.668 109.5672 109.655 106.9857 111.2028 109.5589 109.6982 109.6028 109.6746 107.0097 126.4215 109.5256 124.0529 110.2334 108.1129 110.2492 108.7273 110.7144 108.7364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 22 22 22 11 11 10 10 10 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 7 13 3 4 23 24 25 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 63.6044 -174.7281 -57.738 -0.0059 179.9787 -61.3131 179.9633 61.2195 171.0105 51.9874 -69.7177 -68.5787 172.3981 50.6931 48.4268 -70.5963 167.6986 -53.0437 -174.292 68.6011 -174.2317 64.52 -52.5869 68.5748 -52.6735 -169.7804 178.982 -1.033 -58.5286 121.4563 60.866 -119.149 -173.9935 63.4903 -51.8826 -53.3641 -175.8803 68.7468 69.7048 -52.8114 -168.1843 54.8213 -66.5124 176.3785 177.319 55.9854 -61.1238 -67.2567 171.4096 54.3005 55.1723 -66.141 176.6694 177.489 56.1757 -61.0139 -66.8938 171.793 54.6033 -55.5962 65.6913 -177.1071 65.6987 -173.0138 -55.8121 -177.1609 -55.8734 61.3282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4281 LenP2D= 15028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00551 0.00618 0.00679 0.01276 0.01398 0.01977 0.02059 0.02188 0.03691 0.03912 0.04128 0.04258 0.04440 0.04842 0.04910 0.05077 0.05404 0.05633 0.05707 0.06245 0.06543 0.07328 0.07998 0.08168 0.08204 0.08240 0.08665 0.10125 0.10254 0.10766 0.12078 0.13434 0.14468 0.15425 0.15881 0.16035 0.16729 0.17140 0.19556 0.20843 0.24152 0.25534 0.26352 0.27943 0.28363 0.29335 0.29697 0.30273 0.30832 0.33663 0.33868 0.33887 0.33984 0.34023 0.34028 0.34059 0.34157 0.34190 0.34203 0.34331 0.34357 0.34541 0.35146 0.38201 0.41982 0.51481 0.52598 0.89902 RFO step: Lambda=-6.35315685D-08. 1 2 0.00057463 0.00000020 0.00000018 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D62 D63 D64 D65 D66 D67 D68 2.76886 1.88228 2.62738 2.80727 2.38156 2.93810 2.94145 2.88092 2.09986 2.90365 2.10654 2.92147 2.08580 2.09622 2.92184 2.08851 2.09422 2.92408 2.09670 2.09157 2.09709 2.09096 2.08353 2.07623 2.08374 1.86017 2.02507 1.93684 1.93200 1.87971 1.96431 1.88915 1.85762 1.95357 1.86986 1.92326 1.92958 1.87835 1.90934 1.92845 1.91150 1.90482 1.93774 1.91120 1.86895 1.94776 1.89391 1.88909 1.93844 1.92530 1.86675 1.94512 1.90578 1.91291 1.90766 1.92473 1.86584 1.94322 1.91117 1.91630 1.90510 1.92410 1.86211 2.12771 1.95726 2.19811 1.92256 1.82662 1.92230 1.94264 1.90612 1.94265 1.10979 -3.05546 -0.97978 0.01266 -3.11390 -1.05756 3.13579 1.04606 3.07412 0.99101 -1.09334 -1.01489 -3.09801 1.10083 1.00929 -1.07383 3.12500 -0.98587 -3.12574 1.11659 3.12131 0.98143 -1.05942 1.07325 -1.06663 -3.10748 -3.02119 0.13616 -0.84253 2.31482 1.22414 -1.90170 -3.11166 1.03002 -0.98988 -0.97867 -3.12017 1.14311 1.08687 -1.05463 -3.07453 0.96920 -1.14001 3.10472 3.09366 0.98445 -1.05400 -1.12944 3.04454 1.00608 0.96504 -1.14334 3.10083 3.08086 0.97249 -1.06653 -1.13563 3.03918 1.00015 -0.95905 1.15288 -3.09033 1.14905 -3.02220 -0.98223 -3.08775 -0.97582 1.06415 0.00010 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00018 0.00005 0.00007 -0.00011 0.00006 -0.00002 -0.00010 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00020 -0.00009 0.00014 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00011 -0.00005 0.00017 0.00002 -0.00011 0.00009 -0.00009 -0.00001 0.00003 0.00010 -0.00006 0.00005 -0.00004 0.00013 -0.00013 0.00006 -0.00011 0.00009 -0.00002 0.00000 -0.00001 0.00007 -0.00008 0.00004 -0.00001 -0.00002 0.00004 0.00006 -0.00009 0.00002 -0.00007 -0.00006 0.00013 -0.00001 0.00004 -0.00002 0.00008 -0.00015 0.00007 0.00095 0.00087 0.00104 0.00018 0.00012 0.00010 -0.00001 -0.00011 -0.00028 -0.00015 -0.00021 -0.00019 -0.00007 -0.00012 -0.00027 -0.00014 -0.00020 0.00005 0.00000 -0.00006 -0.00005 -0.00010 -0.00017 0.00007 0.00002 -0.00005 -0.00028 -0.00035 -0.00011 -0.00017 -0.00023 -0.00029 0.00033 0.00019 0.00008 0.00017 0.00003 -0.00008 0.00010 -0.00004 -0.00015 0.00011 0.00004 -0.00001 0.00009 0.00002 -0.00003 0.00017 0.00010 0.00005 0.00007 0.00001 -0.00002 0.00025 0.00019 0.00015 0.00033 0.00027 0.00024 -0.00024 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 -0.00016 -0.00015 -0.00013 0.00016 -0.00003 0.00006 -0.00015 -0.00005 0.00004 -0.00003 -0.00008 -0.00001 -0.00009 -0.00008 0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00008 -0.00003 0.00016 -0.00011 -0.00028 0.00000 0.00009 0.00013 -0.00025 -0.00014 -0.00005 0.00015 0.00014 0.00016 0.00004 0.00005 0.00003 -0.00002 -0.00005 -0.00006 0.00005 -0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00013 0.00005 0.00005 -0.00002 0.00005 -0.00001 -0.00005 0.00004 -0.00002 -0.00004 0.00011 -0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00003 0.00008 -0.00003 -0.00002 -0.00003 -0.00016 -0.00022 -0.00013 -0.00008 0.00008 -0.00023 -0.00019 -0.00018 -0.00080 -0.00056 -0.00093 -0.00077 -0.00053 -0.00090 -0.00084 -0.00060 -0.00097 0.00029 0.00026 0.00027 0.00032 0.00028 0.00030 0.00011 0.00007 0.00009 0.00001 0.00017 0.00013 0.00029 0.00032 0.00048 0.00067 0.00069 0.00070 0.00036 0.00039 0.00040 0.00072 0.00074 0.00075 0.00015 0.00022 0.00017 0.00023 0.00030 0.00025 0.00012 0.00019 0.00014 0.00013 0.00019 0.00022 0.00011 0.00017 0.00020 0.00007 0.00013 0.00016 -0.00036 -0.00037 -0.00037 -0.00039 -0.00039 -0.00040 -0.00038 -0.00038 -0.00039 0.00034 0.00002 0.00013 -0.00026 0.00001 0.00002 -0.00013 -0.00008 0.00002 -0.00006 -0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00028 -0.00012 0.00030 -0.00011 -0.00030 -0.00002 0.00003 0.00007 -0.00037 -0.00019 0.00012 0.00017 0.00003 0.00026 -0.00005 0.00004 0.00006 0.00008 -0.00011 -0.00001 0.00002 0.00010 -0.00010 0.00003 -0.00013 0.00008 -0.00015 0.00006 0.00004 0.00005 -0.00002 0.00004 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00012 -0.00007 0.00018 0.00002 0.00001 0.00007 0.00004 -0.00017 0.00004 0.00079 0.00065 0.00091 0.00010 0.00020 -0.00013 -0.00020 -0.00029 -0.00108 -0.00071 -0.00114 -0.00096 -0.00060 -0.00102 -0.00111 -0.00074 -0.00116 0.00035 0.00026 0.00021 0.00027 0.00018 0.00014 0.00018 0.00009 0.00004 -0.00028 -0.00017 0.00002 0.00012 0.00009 0.00020 0.00100 0.00089 0.00079 0.00053 0.00042 0.00032 0.00082 0.00071 0.00061 0.00026 0.00026 0.00016 0.00033 0.00033 0.00022 0.00029 0.00029 0.00019 0.00020 0.00020 0.00019 0.00036 0.00036 0.00035 0.00040 0.00040 0.00039 -0.00060 -0.00060 -0.00058 -0.00059 -0.00059 -0.00058 -0.00053 -0.00053 -0.00052 2.76920 1.88230 2.62751 2.80701 2.38157 2.93812 2.94132 2.88085 2.09988 2.90359 2.10647 2.92148 2.08578 2.09622 2.92183 2.08846 2.09422 2.92406 2.09670 2.09156 2.09710 2.09096 2.08356 2.07621 2.08377 1.85989 2.02496 1.93714 1.93189 1.87941 1.96429 1.88918 1.85769 1.95320 1.86967 1.92338 1.92975 1.87837 1.90959 1.92839 1.91154 1.90488 1.93782 1.91109 1.86894 1.94778 1.89401 1.88899 1.93847 1.92517 1.86683 1.94497 1.90584 1.91295 1.90770 1.92471 1.86588 1.94316 1.91119 1.91631 1.90512 1.92412 1.86210 2.12759 1.95719 2.19829 1.92258 1.82663 1.92237 1.94268 1.90595 1.94270 1.11057 -3.05482 -0.97887 0.01276 -3.11370 -1.05769 3.13559 1.04577 3.07305 0.99029 -1.09448 -1.01585 -3.09860 1.09981 1.00818 -1.07457 3.12384 -0.98552 -3.12549 1.11680 3.12158 0.98161 -1.05929 1.07342 -1.06654 -3.10744 -3.02147 0.13599 -0.84251 2.31495 1.22423 -1.90150 -3.11066 1.03091 -0.98910 -0.97814 -3.11976 1.14342 1.08770 -1.05392 -3.07393 0.96946 -1.13975 3.10488 3.09398 0.98478 -1.05378 -1.12915 3.04484 1.00627 0.96524 -1.14314 3.10102 3.08122 0.97285 -1.06618 -1.13524 3.03958 1.00055 -0.95965 1.15229 -3.09092 1.14846 -3.02279 -0.98281 -3.08828 -0.97635 1.06363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000014 0.002921 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 5 22 10 11 10 5 6 10 12 7 13 8 14 15 9 16 17 9 18 19 20 21 23 24 25 1.4652 0.9961 1.3903 1.4855 1.2603 1.5548 1.5565 1.5245 1.1112 1.5365 1.1147 1.546 1.1038 1.1093 1.5462 1.1052 1.1082 1.5474 1.1095 1.1068 1.1097 1.1065 1.1026 1.0987 1.1027 -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|-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 5 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 3 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 22 11 6 10 12 10 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 4 4 23 24 25 24 25 25 106.5799 116.0281 110.9726 110.6954 107.6994 112.547 108.24 106.4338 111.9313 107.135 110.1946 110.5568 107.6214 109.397 110.4918 109.5211 109.1381 111.0243 109.5038 107.0831 111.5986 108.5133 108.2366 111.0645 110.3114 106.9567 111.4472 109.1931 109.6014 109.3008 110.2791 106.9049 111.3382 109.5022 109.796 109.1545 110.243 106.6909 121.9087 112.1428 125.9422 110.1543 104.6578 110.1398 111.3049 109.2125 111.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 22 22 22 11 11 10 10 10 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 7 13 3 4 23 24 25 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183627 0.000000 2.919354 2.310116 0.000000 2.427012 2.340883 2.409659 0.000000 1.427411 3.684163 2.738827 1.534132 0.000000 3.782506 2.787171 3.435527 1.531053 2.539442 0.000000 2.381812 4.871114 4.252412 2.534516 1.529056 2.945642 0.000000 4.222125 4.237257 4.728822 2.533858 2.959546 1.525023 2.514804 0.000000 3.750087 5.091048 4.890370 2.958738 2.533130 2.518747 1.523153 1.524625 0.000000 2.968584 1.363414 1.223493 1.500963 2.482644 2.459571 3.845259 3.830720 4.299060 0.000000 5.171138 1.431209 2.722094 3.671245 4.844993 4.113317 6.161439 5.607144 6.420905 2.362984 0.000000 2.586043 2.576605 3.076272 1.098176 2.156835 2.175637 2.853640 2.861783 3.420877 2.104808 3.925387 0.000000 2.048586 3.960816 2.571120 2.184932 1.097430 2.883318 2.150210 3.425665 2.844683 2.674819 4.940793 3.071151 0.000000 4.584354 2.507490 3.877589 2.175773 3.491266 1.096883 3.931676 2.142633 3.456379 2.747682 3.779385 2.478628 3.889733 0.000000 4.184655 3.051656 3.353039 2.167783 2.856675 1.098380 3.383653 2.152829 2.813520 2.640875 4.150547 3.076876 2.768987 1.756182 0.000000 2.656963 5.777162 4.803106 3.479915 2.160653 3.938425 1.096824 3.465620 2.159940 4.631246 6.988975 3.844422 2.432496 4.969681 4.200640 0.000000 2.564849 5.125860 4.773790 2.846978 2.161304 3.381208 1.098189 2.812820 2.157125 4.237834 6.465432 2.729853 3.053065 4.187121 4.076341 1.747316 0.000000 4.392797 4.472357 5.208886 2.826867 3.370731 2.155463 2.800821 1.096997 2.155962 4.205260 5.890059 2.717596 4.091489 2.441894 3.056262 3.800060 2.653767 0.000000 5.271991 4.848755 5.508536 3.477427 3.950723 2.156656 3.461479 1.095737 2.156141 4.608640 6.139656 3.855438 4.244925 2.477217 2.444951 4.292328 3.807902 1.762482 0.000000 4.127149 5.323445 4.879854 3.368998 2.824635 2.805334 2.154451 2.156304 1.096846 4.465001 6.535690 4.087016 2.697666 3.796789 2.655493 2.465032 3.059746 3.060057 2.459471 0.000000 4.529326 6.090328 5.959213 3.950090 3.476345 3.464992 2.155360 2.156353 1.095686 5.349246 7.451209 4.239745 3.831944 4.277775 3.807099 2.497477 2.452842 2.458889 2.494923 1.762592 0.000000 0.972029 3.840232 2.264014 2.609330 1.957051 4.055459 3.229026 4.787294 4.470163 2.613013 4.609215 2.848285 2.270481 4.760704 4.342109 3.515804 3.488843 5.021579 5.802512 4.725647 5.344060 0.000000 5.494659 2.080564 2.723970 4.033556 5.045015 4.309991 6.391135 5.834639 6.551837 2.663420 1.094171 4.537498 4.901925 4.090355 4.060072 7.139520 6.861646 6.299113 6.271127 6.482229 7.617419 4.898076 0.000000 6.085558 2.053374 3.792659 4.392739 5.711099 4.619756 6.923275 6.059118 7.057781 3.272362 1.093219 4.503674 5.884781 4.039211 4.723056 7.823076 7.148493 6.246804 6.484015 7.226102 8.040320 5.584201 1.777760 0.000000 5.055565 2.080691 2.722829 4.033617 5.035558 4.800076 6.436414 6.251261 6.928275 2.662937 1.094082 4.158263 5.171406 4.584179 4.918298 7.192419 6.669325 6.461707 6.907334 7.092737 7.957775 4.363096 1.800302 1.777789 0.000000 1.8669412 0.7643128 0.5841453 -9.93699 -9.90877 -9.89497 -9.88705 -9.88452 -9.87893 -1.04148 -0.96388 -0.92885 -0.76521 -0.70988 -0.66746 -0.66168 -0.57735 -0.54780 -0.52124 -0.50106 -0.46531 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-0.32652 -0.04339 0.35426 0.10163 0.19237 0.03322 -0.44599 0.37689 0.34602 0.10223 0.02598 -0.17383 -0.02532 0.01234 -0.00361 -0.00311 -0.01373 -0.01731 0.05744 0.01703 -0.00922 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85952 0.93979 0.91154 1.10676 1.09925 1.26589 0.31205 0.34530 0.47096 1.13232 0.85932 0.94934 0.87786 1.01555 1.19787 1.23993 0.14686 0.37337 0.43835 1.13246 0.85922 0.97128 0.84416 1.29823 1.07056 1.03845 0.41156 0.27907 0.31979 1.17423 0.81396 0.72820 0.56669 0.85417 0.89500 0.92442 0.04096 0.04334 0.18699 1.17438 0.81409 0.74173 0.53513 0.90342 0.76105 0.90718 0.08922 0.04115 0.14258 1.17424 0.81420 0.72325 0.62481 0.89521 0.86982 0.91753 0.10241 0.13589 0.19938 1.17423 0.81417 0.72536 0.60746 0.87200 0.89293 0.92311 0.11753 0.10527 0.21235 1.17425 0.81423 0.72389 0.61233 0.86281 0.90290 0.91473 0.06045 0.14778 0.19159 1.17424 0.81427 0.72376 0.60474 0.90892 0.86391 0.90923 0.16215 0.05752 0.18496 1.17456 0.81382 0.80587 0.22733 0.91203 0.79464 0.76478 0.07403 0.10557 0.14156 1.17427 0.81432 0.75043 0.66151 0.71253 0.98734 0.97096 0.06566 0.20191 0.18768 0.51162 0.19882 0.52129 0.25571 0.51656 0.24440 0.51776 0.27261 0.51719 0.26172 0.51539 0.27091 0.51816 0.28154 0.51934 0.27218 0.51856 0.28282 0.51965 0.26987 0.49223 0.15523 0.51442 0.24532 0.51580 0.24464 0.51427 0.24463 -1.5806 2.9099 -0.1674 3.3157 -56.8213 -72.3625 -67.4521 0.5971 -2.5970 -0.2871 8.7240 -6.8172 -1.9068 0.5971 -2.5970 -0.2871 -49.4347 3.0350 0.4489 -11.6973 11.3383 4.1405 -0.7710 1.3123 -3.3899 9.2126 -1525.0484 -681.4717 -156.7937 -50.2159 -6.7670 27.2959 10.2941 4.7197 1.3013 -403.8587 -317.3901 -145.4036 -6.1223 -16.2465 -2.4058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295200 0.000000 2.819837 2.318116 0.000000 2.503177 2.419723 2.483529 0.000000 1.465217 3.773932 2.851827 1.554776 0.000000 3.869478 2.873820 3.644221 1.556546 2.563701 0.000000 2.415462 4.958081 4.371871 2.540872 1.536547 2.986851 0.000000 4.318428 4.324456 4.931335 2.549057 2.988002 1.545974 2.554616 0.000000 3.806515 5.202753 5.128897 2.980107 2.549640 2.556112 1.546171 1.547355 0.000000 2.968032 1.390349 1.260267 1.524519 2.533140 2.562575 3.890576 3.918100 4.408748 0.000000 5.254174 1.485544 2.721339 3.793704 4.971123 4.295452 6.292676 5.785234 6.617519 2.439790 0.000000 2.718208 2.728580 3.087541 1.111197 2.168544 2.177232 2.766515 2.780792 3.332232 2.125424 4.094717 0.000000 2.125364 4.015970 2.864808 2.170093 1.114734 2.796678 2.177457 3.362977 2.809959 2.774900 5.075953 3.077601 0.000000 4.679623 2.527904 3.993052 2.188449 3.517067 1.103760 3.989148 2.198339 3.519756 2.781395 3.898937 2.510500 3.797578 0.000000 4.197342 3.177427 3.673331 2.187569 2.829294 1.109271 3.391596 2.183031 2.835811 2.812545 4.408876 3.092993 2.604297 1.779916 0.000000 2.631823 5.868287 4.933828 3.491372 2.158902 3.986652 1.105193 3.520029 2.200103 4.685171 7.121956 3.770255 2.492654 5.032235 4.210936 0.000000 2.609642 5.144036 4.741852 2.803127 2.157519 3.401587 1.108215 2.848516 2.192799 4.179947 6.499810 2.568314 3.082285 4.227169 4.075461 1.778766 0.000000 4.511790 4.521859 5.303685 2.824548 3.406765 2.179196 2.840772 1.109524 2.181804 4.223839 6.003223 2.598533 4.056773 2.507136 3.094456 3.855823 2.686375 0.000000 5.373055 4.950387 5.774880 3.509119 3.988668 2.182460 3.515110 1.106813 2.192377 4.734477 6.357144 3.795623 4.178609 2.537382 2.499364 4.364699 3.862262 1.780523 0.000000 4.160179 5.463689 5.224418 3.409905 2.838627 2.842416 2.183528 2.180062 1.109735 4.636032 6.786347 4.038351 2.643902 3.852070 2.671976 2.509306 3.103793 3.092822 2.494839 0.000000 4.595971 6.205553 6.184176 3.977510 3.504283 3.515588 2.184899 2.191673 1.106490 5.453143 7.647813 4.141007 3.821806 4.363183 3.847966 2.546318 2.512143 2.498627 2.542316 1.777966 0.000000 0.996058 3.932587 2.071782 2.682545 1.992963 4.120024 3.272605 4.870131 4.525182 2.592723 4.659282 3.029941 2.334084 4.823489 4.326838 3.515733 3.539588 5.130343 5.887457 4.754167 5.414062 0.000000 5.458669 2.133342 2.706565 4.154600 5.131646 4.569313 6.531928 6.110477 6.817261 2.736891 1.102557 4.694741 4.996760 4.308542 4.412617 7.267607 6.905703 6.506261 6.624030 6.809280 7.893996 4.775530 0.000000 6.192445 2.059122 3.785833 4.477315 5.805932 4.720699 7.016706 6.161927 7.184693 3.313735 1.098691 4.665608 5.951631 4.083295 4.882896 7.920907 7.166407 6.305648 6.608167 7.389104 8.170530 5.671030 1.817419 0.000000 5.148060 2.133242 2.706554 4.134590 5.173949 4.949599 6.537352 6.371693 7.088352 2.731996 1.102668 4.270506 5.387901 4.652090 5.171239 7.308342 6.637455 6.485786 7.066787 7.336754 8.101143 4.467768 1.797679 1.817521 0.000000 1.8305987 0.7339387 0.5519481 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= 138 138 138 138 138 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4265 LenP2D= 14917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.63D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.958667328067 -538.054292885508 -0.095625557441 -538.151481138434 -0.097188252926 -537.376576660793 0.774904477641 -538.146390296005 -0.769813635213 -538.237219682024 -0.090829386018 -538.238375666097 -0.001155984073 -538.238501675217 -0.000126009121 -538.238524169505 -0.000022494288 -538.238496507710 0.000027661795 -538.238496423167 0.000000084543 -538.238496662975 -0.000000239808 -538.238496719158 -0.000000056183 -538.238496734971 -0.000000015812 -538.238496735673 -0.000000000702 -538.238496735701 -0.000000000028 -538.238496735709 -0.000000000008 -538.238496736 17 5.364468867197e+02 -2.605309113428e+03 8.572812095603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21839236e-01 1.14485365e+00 -6.58509786e-02 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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010440349 -0.019354172 0.018964242 0.001559078 0.011867749 0.008694670 -0.025726920 -0.035117556 -0.027015317 0.004305331 0.001814518 -0.006334898 0.012294062 0.007755280 -0.000297327 0.002106391 0.013883257 0.002234509 0.002437897 -0.004448793 0.002029396 0.002317570 0.001964041 -0.001474863 0.003821949 0.001388826 -0.000199174 0.030336241 0.018932516 0.023671115 -0.025241584 0.002713513 -0.003256532 0.003902286 0.000976013 0.006373690 -0.003003077 0.007346750 -0.010443590 -0.005948092 0.001135975 0.001895297 -0.000800196 -0.001068241 -0.007237518 0.001056497 -0.005884860 -0.003113713 -0.002158504 -0.000139439 0.007138698 0.001131330 0.000346689 0.007738950 0.000954009 0.007213757 -0.001935875 -0.000117646 0.000947230 -0.008229206 0.007288962 0.000719112 0.000356803 -0.016106584 -0.007967303 -0.005545740 -0.002534177 -0.003335733 -0.006281553 0.001171166 0.005015452 0.003611893 -0.003486341 -0.006704582 -0.001343958 0.035117556 0.010255701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.251301957092 -538.251370808585 -0.000068851493 -538.251370813379 -0.000000004795 -538.251307099156 0.000063714223 -538.251306950436 0.000000148720 -538.251307256434 -0.000000305998 -538.251307246923 0.000000009511 -538.251307279213 -0.000000032291 -538.251307279278 -0.000000000065 -538.251307279331 -0.000000000053 -538.251307279335 -0.000000000004 -538.251307279 11 5.356495160277e+02 -2.581083147966e+03 8.457268541738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817909 -18.772579 -18.737398 -10.037228 -9.958301 -9.944674 -9.920922 -9.902662 -9.895853 -9.893175 -9.886515 -1.019312 -0.940662 -0.908646 -0.759261 -0.700359 -0.664779 -0.656765 -0.575794 -0.543626 -0.516026 -0.500779 -0.459425 -0.444285 -0.431557 -0.423550 -0.402828 -0.396799 -0.392943 -0.373840 -0.360300 -0.348048 -0.339386 -0.319135 -0.313426 -0.303805 -0.288692 -0.285155 -0.278642 -0.267184 -0.261445 -0.232218 -0.203883 -0.057587 0.032307 0.066956 0.086720 0.098304 0.106521 0.109595 0.122267 0.130023 0.136538 0.141985 0.152415 0.161485 0.171939 0.177147 0.180154 0.182387 0.194482 0.197901 0.202115 0.211244 0.220481 0.224941 0.230796 0.253985 0.254474 0.267300 0.282173 0.298147 0.301321 0.312035 0.316213 0.326062 0.356140 0.364618 0.374603 0.383888 0.404898 0.420398 0.433319 0.445418 0.458046 0.471394 0.475570 0.494195 0.503203 0.515957 0.555069 0.605877 0.659945 0.683075 0.725900 0.731644 0.763205 0.790232 0.809662 0.829644 0.842824 0.855190 0.890731 0.910371 0.945959 0.968233 0.972240 0.992768 1.017004 1.030025 1.051937 1.070041 1.103359 1.109874 1.131677 1.138470 1.176376 1.185846 1.206538 1.221111 1.265036 1.358333 1.432961 1.467686 1.633649 1.715229 1.763088 22.383639 22.498418 22.516005 22.579817 22.613228 22.666054 22.676730 22.681481 41.492359 41.536571 41.560783 29.115798 29.117092 29.117981 15.956532 15.958427 15.960313 15.955765 15.957861 15.958302 15.958511 15.956880 2.486074 2.784048 2.540843 1.413791 1.506155 1.521999 1.621421 1.533577 1.491985 1.671092 1.261471 1.318862 1.511265 1.319046 2.043002 1.131580 1.047939 1.380546 1.404163 1.393052 1.353836 1.392549 1.379761 1.867051 1.465871 1.456609 1.552128 1.327578 2.102730 1.948680 2.361239 2.221349 2.267930 2.017361 1.398374 1.540125 1.119967 1.131383 1.162793 1.263110 1.225799 1.379589 0.955666 1.985231 1.225047 1.539677 1.430712 1.393214 1.447963 1.674364 1.460676 1.287710 1.836508 1.410983 1.279557 1.547994 1.481633 1.508057 1.667000 1.639997 1.533278 1.476350 1.877799 1.511530 1.873848 1.353170 2.163113 1.726952 1.391863 2.061944 1.863659 1.909623 2.423760 2.145954 2.029933 2.291575 2.562941 2.508006 2.617849 1.991561 2.188160 2.453707 2.283330 1.819565 2.575902 2.638218 2.147743 2.735054 2.755412 2.698816 2.940310 2.934265 2.958475 2.883294 3.038692 2.897893 3.047149 2.739686 2.991104 2.687257 2.655052 2.841044 2.634020 2.683839 2.670113 2.743226 2.781305 2.712422 2.710325 3.106117 2.734486 3.032543 3.025744 5.055875 5.386003 4.942694 57.410784 57.392065 57.411224 57.411173 57.407898 57.363228 57.389124 57.389567 105.849992 105.841626 105.846091 5.356495160277D+02 PT1191.100S 2017-06-21T17:46:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.443324 -0.230773 -0.224778 -0.227954 -0.109927 -0.456753 -0.444407 -0.404954 -0.403701 0.185809 -0.526615 0.289559 0.223005 0.239039 0.209626 0.221098 0.213707 0.200302 0.208474 0.198618 0.210471 0.352547 0.240264 0.239566 0.241103 0.00000 -9.94467 -9.92092 -9.90266 -9.89585 -9.89318 -9.88652 -1.01931 -0.94066 -0.90865 -0.75926 -0.70036 -0.66478 -0.65677 -0.57579 -0.54363 -0.51603 -0.50078 -0.45943 -0.44428 -0.43156 -0.42355 -0.40283 -0.39680 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81791 -18.77258 -18.73740 -10.03723 -9.95830 -9.94467 -9.92092 -9.90266 -9.89585 -9.89318 -9.88652 -1.01931 -0.94066 -0.90865 -0.75926 -0.70036 -0.66478 -0.65677 -0.57579 -0.54363 -0.51603 -0.50078 -0.45943 -0.44428 -0.43156 -0.42355 -0.40283 -0.39680 -0.39294 -0.37384 -0.36030 -0.34805 -0.33939 -0.31914 -0.31343 -0.30381 -0.28869 -0.28515 -0.27864 -0.26718 -0.26145 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-0.00626 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85946 0.94238 0.92714 1.11200 1.06314 1.26617 0.33044 0.34903 0.47893 1.13241 0.85927 0.95276 0.89351 0.99064 1.18096 1.24286 0.17419 0.37532 0.46001 1.13252 0.85919 0.97201 0.86455 1.27985 1.07203 1.02932 0.41672 0.27551 0.36280 1.17430 0.81399 0.72608 0.58471 0.83478 0.88919 0.91616 0.02395 0.03370 0.16626 1.17446 0.81410 0.73961 0.54797 0.88996 0.74129 0.90530 0.08433 0.02642 0.16838 1.17430 0.81423 0.72268 0.64125 0.88677 0.85975 0.90997 0.10535 0.13325 0.19669 1.17428 0.81420 0.72522 0.61913 0.86557 0.88655 0.91508 0.11295 0.11297 0.20436 1.17430 0.81426 0.72277 0.62784 0.85193 0.89539 0.90712 0.06337 0.15050 0.18872 1.17430 0.81429 0.72237 0.62185 0.89957 0.85194 0.90364 0.16032 0.06055 0.18739 1.17470 0.81381 0.80784 0.27663 0.90069 0.79419 0.72192 0.06656 0.07914 0.16405 1.17437 0.81431 0.75211 0.67522 0.67369 0.98015 0.97440 0.06535 0.19639 0.19579 0.50600 0.23455 0.51490 0.29312 0.51273 0.24984 0.51255 0.28601 0.51269 0.26453 0.51121 0.28035 0.51302 0.29047 0.51443 0.28045 0.51326 0.28975 0.51484 0.27923 0.47504 0.16444 0.50978 0.24658 0.51284 0.25161 0.50951 0.24565 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 O C C C C C C C C H H H H H H H H H H H H H H -0.461016 -0.261918 -0.264498 -0.163124 -0.091789 -0.444222 -0.430313 -0.396202 -0.396231 0.200481 -0.501771 0.259449 0.191976 0.237429 0.201442 0.222782 0.208444 0.196510 0.205111 0.196986 0.205935 0.360512 0.243636 0.235544 0.244844 0.00000 -5.20236801e-01 1.26860965e+00 -1.37590061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3223 3.2245 -0.3497 3.5026 -56.2092 -74.3264 -66.2417 0.2849 -1.8101 0.5058 9.3832 -8.7340 -0.6492 0.2849 -1.8101 0.5058 -51.7503 8.2573 -0.7055 -8.5685 12.7437 3.4936 -1.5442 -0.3604 -4.2679 6.3476 -1589.4645 -722.3867 -138.0300 -65.4585 1.7748 14.6263 9.7893 14.2719 -1.1255 -428.6763 -325.4343 -147.0348 -5.4950 -10.0875 -3.0273 0 -538.2513073 3.636E-9 3.217E-5 6.9761867,-6.4934918,-0.4826949,0.2118516,-1.3457572,0.3760769 C01 [X(C8H14O3)] -0.5202368 1.2686096 -0.1375901 @ 0.000009313 -0.000088124 0.000090368 -0.000075404 0.000031393 0.000005891 -0.000016434 0.000011744 0.000011662 -0.000076406 0.000028223 -0.000002395 0.000067943 0.000094259 -0.000085134 -0.000039008 -0.000012498 0.000018960 -0.000005475 -0.000035730 -0.000008857 -0.000003545 0.000022707 0.000003017 -0.000005672 0.000013875 0.000000232 0.000093536 -0.000060964 -0.000038310 0.000043416 -0.000006974 0.000017770 0.000022668 -0.000010226 -0.000002536 -0.000006303 -0.000001065 0.000028674 -0.000003706 -0.000003293 -0.000014918 0.000000915 -0.000003524 -0.000003316 0.000004793 0.000030619 0.000007275 0.000001769 0.000022669 -0.000000931 -0.000008729 0.000009434 -0.000006852 -0.000007836 0.000000754 -0.000001992 -0.000006008 0.000007927 -0.000002300 -0.000004558 0.000017802 -0.000010650 0.000010484 0.000011784 -0.000002741 0.000000499 -0.000029488 -0.000001184 0.000002670 -0.000023660 -0.000000217 0.000001077 -0.000027643 -0.000001516 144.0838 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000097999 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30407.inp" -scrdir="/scratch/" chk=000097999-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 000097999 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000034 0.014896 0.004043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.874368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.4554438535 138 320 138 43 43 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 0 144.0838 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295200 0.000000 2.819837 2.318117 0.000000 2.503177 2.419723 2.483529 0.000000 1.465217 3.773932 2.851827 1.554776 0.000000 3.869477 2.873820 3.644221 1.556546 2.563701 0.000000 2.415462 4.958082 4.371871 2.540872 1.536548 2.986851 0.000000 4.318428 4.324456 4.931335 2.549057 2.988002 1.545974 2.554616 0.000000 3.806515 5.202753 5.128897 2.980107 2.549641 2.556112 1.546172 1.547355 0.000000 2.968032 1.390349 1.260267 1.524518 2.533140 2.562574 3.890576 3.918099 4.408747 0.000000 5.254175 1.485544 2.721339 3.793704 4.971123 4.295452 6.292677 5.785234 6.617519 2.439791 0.000000 2.718208 2.728580 3.087540 1.111197 2.168544 2.177231 2.766515 2.780791 3.332232 2.125423 4.094717 0.000000 2.125364 4.015970 2.864808 2.170093 1.114734 2.796678 2.177457 3.362977 2.809958 2.774900 5.075954 3.077600 0.000000 4.679623 2.527904 3.993053 2.188450 3.517067 1.103760 3.989149 2.198339 3.519756 2.781395 3.898938 2.510500 3.797578 0.000000 4.197342 3.177427 3.673331 2.187569 2.829295 1.109270 3.391597 2.183031 2.835811 2.812545 4.408876 3.092992 2.604297 1.779916 0.000000 2.631824 5.868287 4.933829 3.491372 2.158902 3.986651 1.105192 3.520029 2.200103 4.685171 7.121957 3.770255 2.492654 5.032235 4.210936 0.000000 2.609642 5.144036 4.741852 2.803127 2.157519 3.401587 1.108214 2.848516 2.192799 4.179947 6.499810 2.568314 3.082284 4.227169 4.075461 1.778767 0.000000 4.511790 4.521859 5.303685 2.824548 3.406765 2.179196 2.840772 1.109523 2.181804 4.223838 6.003223 2.598533 4.056773 2.507136 3.094456 3.855823 2.686375 0.000000 5.373055 4.950387 5.774881 3.509120 3.988668 2.182461 3.515110 1.106813 2.192377 4.734477 6.357145 3.795623 4.178609 2.537382 2.499364 4.364699 3.862262 1.780522 0.000000 4.160179 5.463689 5.224418 3.409904 2.838627 2.842416 2.183529 2.180062 1.109735 4.636031 6.786347 4.038350 2.643902 3.852070 2.671976 2.509305 3.103793 3.092822 2.494840 0.000000 4.595971 6.205554 6.184177 3.977510 3.504283 3.515589 2.184899 2.191673 1.106490 5.453143 7.647814 4.141008 3.821806 4.363183 3.847966 2.546317 2.512143 2.498628 2.542316 1.777966 0.000000 0.996058 3.932587 2.071782 2.682545 1.992963 4.120023 3.272605 4.870131 4.525182 2.592723 4.659282 3.029941 2.334084 4.823489 4.326838 3.515734 3.539588 5.130343 5.887458 4.754166 5.414062 0.000000 5.458670 2.133342 2.706565 4.154600 5.131647 4.569312 6.531929 6.110477 6.817260 2.736892 1.102557 4.694741 4.996761 4.308542 4.412616 7.267607 6.905703 6.506261 6.624030 6.809280 7.893996 4.775530 0.000000 6.192446 2.059122 3.785834 4.477315 5.805932 4.720699 7.016707 6.161928 7.184693 3.313736 1.098692 4.665608 5.951631 4.083295 4.882896 7.920908 7.166407 6.305648 6.608168 7.389104 8.170531 5.671030 1.817419 0.000000 5.148059 2.133242 2.706553 4.134589 5.173949 4.949598 6.537352 6.371693 7.088352 2.731996 1.102667 4.270505 5.387900 4.652090 5.171239 7.308341 6.637455 6.485785 7.066787 7.336753 8.101143 4.467767 1.797679 1.817521 0.000000 C8H14O3 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 0 144.0838 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,1,3,2/CRV:8.3,10.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8305986 0.7339386 0.5519480 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4265 LenP2D= 14917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.63D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.984382568912 -538.070461766117 -0.086079197205 -538.135009899712 -0.064548133595 -537.580595349302 0.554414550410 -538.197934735316 -0.617339386014 -538.243865509464 -0.045930774148 -538.250883545411 -0.007018035947 -538.251308084669 -0.000424539258 -538.251327667985 -0.000019583316 -538.251328991452 -0.000001323467 -538.251288974069 0.000040017384 -538.251289050783 -0.000000076715 -538.251289022807 0.000000027976 -538.251289080864 -0.000000058056 -538.251289085408 -0.000000004544 -538.251289085584 -0.000000000176 -538.251289085590 -0.000000000007 -538.251289085597 -0.000000000007 -538.251289086 18 5.356496012663e+02 -2.581083191366e+03 8.457268571608e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.05D+02 4.48D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 6.18D+01 2.81D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.30D-01 3.60D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 3.89D-05 5.12D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.32D-09 4.79D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.26D-13 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.295 0.828 94.047 -0.514 1.678 72.258 151.441 0.104 165.121 -3.493 10.574 128.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.100S 2017-06-21T17:50:38.000+02:00 -18.81791 -18.77258 -18.73740 -10.03723 -9.95830 -9.94467 -9.92092 -9.90266 -9.89585 -9.89317 -9.88651 -1.01931 -0.94066 -0.90865 -0.75926 -0.70036 -0.66478 -0.65677 -0.57579 -0.54363 -0.51603 -0.50078 -0.45942 -0.44428 -0.43156 -0.42355 -0.40283 -0.39680 -0.39294 -0.37384 -0.36030 -0.34805 -0.33939 -0.31914 -0.31343 -0.30381 -0.28869 -0.28515 -0.27864 -0.26718 -0.26145 -0.23222 -0.20388 -0.05759 0.03231 0.06696 0.08672 0.09831 0.10652 0.10960 0.12227 0.13002 0.13654 0.14199 0.15241 0.16148 0.17194 0.17715 0.18015 0.18239 0.19448 0.19790 0.20211 0.21124 0.22048 0.22494 0.23080 0.25398 0.25447 0.26730 0.28218 0.29815 0.30132 0.31204 0.31621 0.32606 0.35615 0.36462 0.37460 0.38389 0.40490 0.42040 0.43333 0.44542 0.45804 0.47140 0.47557 0.49419 0.50320 0.51596 0.55507 0.60588 0.65995 0.68309 0.72590 0.73165 0.76321 0.79023 0.80966 0.82964 0.84283 0.85519 0.89073 0.91037 0.94596 0.96824 0.97224 0.99277 1.01700 1.03002 1.05194 1.07004 1.10336 1.10987 1.13168 1.13847 1.17638 1.18584 1.20653 1.22111 1.26503 1.35833 1.43296 1.46769 1.63365 1.71523 1.76309 22.38364 22.49842 22.51601 22.57982 22.61323 22.66606 22.67673 22.68148 41.49236 41.53657 41.56078 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 O C C C C C C C C H H H H H H H H H H H H H H -0.461009 -0.261919 -0.264498 -0.163052 -0.091816 -0.444205 -0.430327 -0.396261 -0.396156 0.200477 -0.501780 0.259427 0.191973 0.237425 0.201433 0.222780 0.208439 0.196520 0.205121 0.196964 0.205926 0.360511 0.243639 0.235546 0.244843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.100497 -0.261919 -0.264498 0.096375 0.100157 -0.005348 0.000891 0.005379 0.006733 0.200477 0.222248 0.00000 -5.03785493e-01 -1.27350256e+00 1.52765355e-01 1.12295164e+02 8.28457692e-01 9.40467618e+01 -5.13716220e-01 1.67762818e+00 7.22578297e+01 -20.5784 -0.0003 0.0006 0.0008 3.8677 14.6026 40.3408 88.7605 101.2855 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 40.2163 88.7535 101.2822 131.4544 150.4294 188.8564 262.8910 281.5389 307.3739 317.5678 373.9432 415.9009 430.5648 474.1531 535.4432 580.2573 611.5738 721.9003 783.9641 815.4329 842.2498 878.3628 884.5318 926.5218 946.4305 990.5072 1033.5255 1048.4823 1060.5158 1101.8947 1112.2306 1112.4214 1117.3085 1148.9593 1162.3558 1206.7960 1223.0824 1239.3400 1270.8488 1283.0142 1294.7342 1323.0098 1324.0375 1339.6951 1341.8005 1354.4439 1394.2553 1421.8479 1452.6751 1462.8282 1463.0691 1465.5344 1471.3110 1476.6458 1605.8554 2927.8276 2970.8620 2971.2162 2973.4702 2984.4265 2990.4909 3007.8075 3035.6436 3041.5992 3060.8173 3067.8295 3111.7101 3152.2401 3479.3965 4.8827 2.1086 1.3485 3.3441 3.6353 2.5337 6.2316 3.7156 2.3289 2.3504 4.4662 3.8147 3.4378 2.7169 2.2733 1.1149 3.7950 5.1605 1.8330 3.1501 1.9445 1.8078 2.1874 2.7499 2.3003 4.1637 2.8302 1.5720 1.7182 1.5649 1.4571 1.9890 2.1256 1.4869 2.5670 1.4298 1.3789 1.4193 1.2776 1.2419 1.4701 1.3525 1.3002 1.4466 1.4142 1.3810 1.6792 1.1929 1.0502 1.0733 1.0650 1.0889 1.0819 1.0941 8.7391 1.0826 1.0689 1.0675 1.0672 1.0694 1.0635 1.0293 1.0957 1.0999 1.1012 1.0979 1.1048 1.1052 1.0648 0.0047 0.0098 0.0082 0.0340 0.0485 0.0532 0.2537 0.1735 0.1296 0.1397 0.3680 0.3888 0.3755 0.3599 0.3840 0.2212 0.8363 1.5845 0.6637 1.2341 0.8127 0.8218 1.0083 1.3908 1.2140 2.4068 1.7812 1.0182 1.1386 1.1195 1.0620 1.4502 1.5634 1.1565 2.0434 1.2269 1.2153 1.2844 1.2157 1.2045 1.4520 1.3948 1.3429 1.5297 1.5002 1.4926 1.9233 1.4209 1.3058 1.3532 1.3432 1.3779 1.3799 1.4055 13.2780 5.4678 5.5582 5.5527 5.5592 5.6120 5.6037 5.4863 5.9491 5.9954 6.0786 6.0878 6.3025 6.4704 7.5948 1.2269 1.0874 0.6530 1.9784 0.9968 5.1772 5.7096 4.3507 9.5577 11.2048 6.0338 4.4972 3.1875 2.6728 5.2196 201.6978 16.2754 3.6487 4.6717 6.6166 15.8373 5.8260 3.3346 4.9354 5.5033 43.4743 75.3689 9.3169 1.2915 22.0676 0.2928 4.7300 4.7769 37.2238 242.4006 12.6868 2.5209 17.6415 31.3503 5.7258 32.6263 26.9178 3.0089 0.6067 2.4148 12.0493 28.0255 20.1773 14.1818 15.2872 1.6087 11.3013 23.1503 2.1156 163.0002 35.8868 18.9077 34.2267 19.1300 25.3308 33.7851 31.9963 56.3685 63.9374 43.2785 36.8149 24.2010 14.4793 44.3482 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.03 -0.10 -0.02 0.08 -0.19 0.05 -0.12 0.32 0.00 -0.03 0.05 0.00 0.00 -0.06 0.02 0.01 0.15 -0.02 0.00 -0.13 0.01 -0.01 0.11 0.03 0.05 -0.04 0.01 -0.03 0.08 -0.02 0.08 -0.18 -0.04 -0.13 0.05 0.07 0.06 -0.06 0.01 -0.02 0.23 0.07 0.10 0.15 0.00 0.04 -0.23 -0.08 -0.08 -0.14 -0.04 -0.11 0.11 0.04 0.03 0.18 0.09 0.14 -0.05 0.01 0.03 -0.09 0.00 0.02 0.03 -0.05 -0.22 -0.13 -0.06 0.19 -0.46 0.04 0.26 0.05 0.02 -0.01 -0.11 -0.01 0.02 -0.05 0.04 -0.03 0.06 0.00 0.01 -0.08 -0.02 0.01 -0.04 -0.02 -0.01 -0.12 0.01 0.00 0.09 0.01 0.02 0.00 -0.04 0.00 0.13 0.01 0.00 -0.03 0.01 -0.02 0.13 0.00 0.05 -0.08 -0.11 0.04 -0.05 0.02 0.00 -0.21 -0.11 -0.07 -0.13 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