Gaussian 09 GINC-KIMIK2074 CBGUSER 000271731 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.04686099999998 0 1 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16083.inp" -scrdir="/scratch/" chk=000271731.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271731 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 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 10 6 7 8 9 12 13 14 15 16 17 18 19 20 21 11 22 23 24 25 26 1.6807 1.6902 1.7119 1.4662 1.4537 1.4415 1.5714 1.5279 1.5229 1.52 1.1161 1.0934 1.0972 1.0995 1.0986 1.1008 1.0929 1.0987 1.0935 1.102 1.5221 1.1112 1.1047 1.0959 1.096 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 4 4 4 11 11 22 10 10 10 24 24 25 1 1 1 2 3 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 10 10 10 11 11 11 11 11 11 3 4 4 5 6 10 6 7 8 7 8 8 5 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 94.5606 97.5758 99.9593 111.5477 110.2777 115.8876 107.8193 104.0644 105.9027 111.0495 115.0653 112.1017 107.9998 108.1523 102.1898 115.8925 111.1343 110.4944 112.0655 111.753 110.1984 108.5869 107.9159 106.0706 110.3251 111.3285 112.3445 105.9388 108.2011 108.4471 110.0269 112.1221 111.9066 108.2333 106.0567 108.2463 111.968 100.8984 111.182 111.1725 112.4519 108.5492 111.2362 113.0891 110.7935 107.1055 107.3128 107.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 5 5 5 12 12 12 4 4 4 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 2 2 3 3 4 4 5 5 5 6 6 6 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 6 6 10 10 6 7 8 5 9 12 11 22 23 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 -22.5639 78.1342 27.4481 -71.0795 141.3483 -122.6364 11.3998 129.399 -112.2618 -23.7312 102.4067 -140.9921 75.4841 -166.2037 -51.2398 7.7782 -113.678 119.1012 -105.6259 132.9178 5.6971 125.6872 4.2309 -122.9898 172.0821 -65.7739 51.8957 -72.168 49.976 167.6456 58.0901 -179.7659 -62.0963 -55.8228 61.5 -176.6455 -174.8041 -57.4813 64.3731 57.0336 174.3563 -63.7892 52.0156 172.5239 -65.6221 173.3904 -66.1014 55.7526 -59.0705 61.4377 -176.7082 156.2413 -83.1811 36.9614 44.2253 164.8028 -75.0547 -77.7248 42.8527 162.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4839 LenP2D= 16201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00289 0.00368 0.00399 0.00478 0.00538 0.01574 0.01847 0.03844 0.04089 0.05079 0.05325 0.05564 0.05584 0.05593 0.05609 0.05698 0.05720 0.05784 0.05819 0.05886 0.06062 0.07857 0.08849 0.11624 0.11686 0.12721 0.13808 0.15002 0.15521 0.15685 0.15949 0.15988 0.16001 0.16003 0.16009 0.16023 0.16033 0.16075 0.16235 0.16469 0.17486 0.18510 0.21228 0.23215 0.23989 0.25614 0.28657 0.29964 0.30167 0.30556 0.30961 0.31745 0.32123 0.32548 0.33191 0.33577 0.33690 0.33742 0.33791 0.33838 0.33945 0.34055 0.34144 0.34247 0.34380 0.34461 0.34504 0.34687 0.35606 0.38434 0.40148 RFO step: Lambda=-4.58020276D-08. 1 2 3 0.00244376 0.00000487 0.00000000 0.00000349 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.34121 3.36993 3.36037 2.85460 2.83612 2.80357 2.96576 2.91465 2.89825 2.89841 2.08786 2.08980 2.08739 2.08470 2.08496 2.08117 2.08957 2.08579 2.08916 2.08429 2.89762 2.08605 2.09918 2.09140 2.08728 2.08584 1.59996 1.64711 1.83145 1.96621 1.93496 2.05909 1.84049 1.88203 1.84100 1.93252 2.00257 1.95517 1.83443 1.91960 1.81522 2.03429 1.91175 1.93351 1.93281 1.93611 1.91395 1.89233 1.89286 1.89480 1.91128 1.93624 1.93239 1.88849 1.89075 1.90359 1.90154 1.93620 1.94146 1.88747 1.88777 1.90796 1.93731 1.83008 1.92715 1.94141 1.93483 1.88998 1.92640 1.94059 1.92347 1.89354 1.89111 1.88745 0.09565 1.93030 0.32598 -1.33165 2.73395 -1.92776 -0.46034 1.60498 -2.58630 -0.62889 1.57409 -2.63785 1.68866 -2.49644 -0.46430 0.66782 -1.46236 2.60875 -1.36337 2.78964 0.57756 2.68565 0.55548 -1.65661 2.98231 -1.19880 0.89400 -1.29557 0.80651 2.89931 0.96414 3.06622 -1.12417 -1.10775 0.97558 3.09169 -3.12528 -1.04195 1.07416 0.93521 3.01854 -1.14853 0.93029 3.00618 -1.14916 3.01519 -1.19210 0.93575 -1.06673 1.00916 3.13701 3.04979 -1.13110 0.96161 1.01917 3.12147 -1.06901 -1.08485 1.01745 3.11016 -0.00009 0.00000 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00037 -0.00006 -0.00004 0.00004 0.00003 0.00015 0.00008 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00004 -0.00001 0.00004 0.00005 -0.00009 0.00007 0.00018 -0.00013 0.00009 -0.00001 0.00014 -0.00007 -0.00003 -0.00008 0.00005 -0.00012 0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00009 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00010 -0.00001 0.00003 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00021 -0.00021 0.00000 0.00007 -0.00006 -0.00002 0.00003 -0.00011 0.00011 -0.00006 0.00006 -0.00002 -0.00036 -0.00044 -0.00004 -0.00009 0.00162 0.00166 0.00066 0.00061 0.00058 0.00043 0.00035 0.00034 -0.00417 -0.00410 -0.00423 -0.00071 -0.00057 -0.00063 -0.00071 -0.00057 -0.00063 -0.00050 -0.00037 -0.00042 -0.00041 -0.00037 -0.00037 -0.00034 -0.00031 -0.00030 -0.00052 -0.00048 -0.00048 0.00051 0.00053 0.00052 0.00032 0.00034 0.00034 0.00053 0.00055 0.00054 -0.00007 -0.00008 -0.00011 -0.00012 -0.00012 -0.00016 -0.00004 -0.00005 -0.00008 0.00077 0.00065 0.00061 0.00086 0.00073 0.00070 0.00087 0.00075 0.00072 -0.00017 0.00009 0.00018 0.00004 -0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00018 0.00011 -0.00001 -0.00007 -0.00012 0.00002 -0.00005 -0.00008 -0.00001 0.00006 0.00004 -0.00001 0.00007 -0.00007 0.00006 -0.00009 0.00002 -0.00001 -0.00009 0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00007 -0.00003 0.00004 0.00002 0.00015 -0.00011 -0.00006 -0.00007 0.00004 0.00004 -0.00008 0.00006 0.00002 0.00001 0.00002 -0.00003 -0.00009 0.00002 0.00009 0.00025 0.00139 0.00141 0.00007 0.00004 0.00003 -0.00005 0.00006 0.00008 -0.00123 -0.00130 -0.00135 0.00001 -0.00011 -0.00011 0.00006 -0.00006 -0.00006 -0.00004 -0.00016 -0.00016 0.00023 0.00020 0.00019 0.00022 0.00019 0.00018 0.00033 0.00030 0.00029 -0.00004 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 -0.00012 -0.00011 -0.00008 0.00005 0.00004 0.00006 0.00013 0.00012 0.00013 0.00008 0.00007 0.00008 -0.00003 -0.00003 -0.00001 0.00006 0.00006 0.00007 0.00003 0.00003 0.00005 -0.00015 -0.00029 0.00011 0.00001 0.00003 0.00006 0.00021 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00010 -0.00013 0.00002 0.00008 0.00012 -0.00025 0.00012 -0.00006 0.00006 -0.00009 0.00002 -0.00004 0.00004 -0.00006 -0.00004 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00010 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00001 0.00036 -0.00032 -0.00006 0.00000 -0.00002 0.00002 -0.00005 -0.00005 0.00012 -0.00005 0.00008 -0.00005 -0.00044 -0.00042 0.00005 0.00016 0.00300 0.00307 0.00072 0.00065 0.00061 0.00038 0.00041 0.00042 -0.00540 -0.00539 -0.00558 -0.00070 -0.00068 -0.00074 -0.00065 -0.00063 -0.00069 -0.00055 -0.00052 -0.00058 -0.00018 -0.00017 -0.00018 -0.00012 -0.00012 -0.00012 -0.00019 -0.00018 -0.00019 0.00047 0.00050 0.00052 0.00027 0.00031 0.00033 0.00041 0.00044 0.00046 -0.00001 -0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00074 0.00062 0.00060 0.00092 0.00079 0.00077 0.00090 0.00078 0.00076 3.34106 3.36964 3.36048 2.85461 2.83615 2.80363 2.96597 2.91471 2.89825 2.89842 2.08784 2.08981 2.08739 2.08471 2.08496 2.08115 2.08956 2.08580 2.08916 2.08429 2.89768 2.08601 2.09917 2.09139 2.08731 2.08584 1.60006 1.64698 1.83147 1.96629 1.93508 2.05883 1.84061 1.88197 1.84106 1.93244 2.00259 1.95513 1.83447 1.91954 1.81518 2.03432 1.91171 1.93356 1.93278 1.93611 1.91394 1.89234 1.89288 1.89480 1.91127 1.93629 1.93229 1.88849 1.89077 1.90363 1.90156 1.93621 1.94141 1.88744 1.88781 1.90797 1.93767 1.82976 1.92709 1.94141 1.93481 1.89000 1.92636 1.94054 1.92359 1.89349 1.89119 1.88740 0.09521 1.92988 0.32603 -1.33148 2.73695 -1.92469 -0.45962 1.60563 -2.58570 -0.62851 1.57450 -2.63744 1.68326 -2.50184 -0.46988 0.66712 -1.46304 2.60800 -1.36402 2.78901 0.57687 2.68511 0.55495 -1.65719 2.98213 -1.19897 0.89382 -1.29569 0.80640 2.89919 0.96395 3.06604 -1.12436 -1.10728 0.97608 3.09221 -3.12501 -1.04164 1.07449 0.93562 3.01899 -1.14807 0.93028 3.00615 -1.14921 3.01521 -1.19210 0.93573 -1.06669 1.00918 3.13701 3.05053 -1.13048 0.96221 1.02008 3.12226 -1.06824 -1.08395 1.01823 3.11092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.008820 0.002444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 10 6 7 8 9 12 13 14 15 16 17 18 19 20 21 11 22 23 24 25 26 1.7681 1.7833 1.7782 1.5106 1.5008 1.4836 1.5694 1.5424 1.5337 1.5338 1.1048 1.1059 1.1046 1.1032 1.1033 1.1013 1.1058 1.1038 1.1055 1.103 1.5334 1.1039 1.1108 1.1067 1.1045 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 4 4 4 11 11 22 10 10 10 24 24 25 1 1 1 2 3 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 10 10 10 11 11 11 11 11 11 3 4 4 5 6 10 6 7 8 7 8 8 5 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 91.6708 94.3725 104.9342 112.6558 110.8652 117.9769 105.4522 107.8327 105.4818 110.7253 114.7385 112.023 105.1049 109.9848 104.0045 116.5564 109.535 110.782 110.7416 110.9312 109.6612 108.4223 108.4528 108.5639 109.508 110.9383 110.7179 108.2025 108.3322 109.0678 108.9504 110.9363 111.2372 108.144 108.1611 109.3181 110.9997 104.8561 110.4176 111.2346 110.8575 108.2882 110.3748 111.1875 110.2068 108.492 108.3526 108.1431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 5 5 5 12 12 12 4 4 4 22 22 22 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 2 2 3 3 4 4 5 5 5 6 6 6 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 5 6 6 10 10 6 7 8 5 9 12 11 22 23 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 5.4804 110.598 18.6773 -76.2977 156.6437 -110.4525 -26.3756 91.9587 -148.1842 -36.0328 90.1888 -151.1377 96.7528 -143.0357 -26.6026 38.2634 -83.7868 149.4701 -78.1151 159.8347 33.0917 153.8766 31.8264 -94.9167 170.8737 -68.6859 51.2225 -74.2307 46.2097 166.1181 55.2412 175.6815 -64.41 -63.4694 55.8967 177.1409 -179.0655 -59.6994 61.5448 53.5838 172.9499 -65.8059 53.3017 172.2415 -65.8418 172.7578 -68.3024 53.6143 -61.1193 57.8205 179.7372 174.74 -64.807 55.0964 58.3939 178.8469 -61.2497 -62.1575 58.2955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.680685 0.000000 1.690194 2.476531 0.000000 1.711862 2.552213 2.605386 0.000000 2.604754 1.466248 2.448320 3.124933 0.000000 2.583204 2.455485 1.453668 3.067826 1.571417 0.000000 3.688832 2.360755 3.407123 4.566002 1.527893 2.555099 0.000000 3.546513 2.385990 3.625771 3.351075 1.522944 2.610835 2.530773 0.000000 3.449507 3.543294 2.408421 3.168472 2.620312 1.520046 3.782767 2.882203 0.000000 2.676435 3.794763 3.703712 1.441528 4.550761 4.418258 5.955804 4.704425 4.373890 0.000000 3.298920 4.761055 3.842156 2.456869 5.370047 4.801844 6.743064 5.734257 4.624882 1.522051 0.000000 3.401141 3.211593 2.010949 4.134666 2.231517 1.116074 2.554675 3.377855 2.178093 5.441654 5.679077 0.000000 4.601598 3.342361 4.052418 5.304570 2.187477 2.921071 1.093370 2.795462 3.887716 6.734369 7.471982 2.681741 0.000000 3.676214 2.668290 3.248579 4.884999 2.186495 2.740732 1.097167 3.491830 4.169215 6.204382 6.826083 2.454014 1.778754 0.000000 4.097128 2.530078 4.211468 4.955855 2.168731 3.504643 1.099494 2.801074 4.681982 6.276658 7.235686 3.634403 1.773122 1.755146 0.000000 4.018947 2.595506 4.423960 3.891941 2.165315 3.551699 2.761456 1.098606 3.972089 5.137162 6.341801 4.260060 3.099832 3.775092 2.580688 0.000000 3.393051 2.658179 3.642100 2.679338 2.179558 2.865558 3.490734 1.100755 2.732009 3.911663 4.982968 3.837350 3.831812 4.340199 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0.57971 -0.87277 0.22513 -0.61291 0.13318 -0.85253 0.33909 -0.88696 -0.75698 0.43704 -0.33787 0.47025 -0.10634 -0.23712 -0.13026 -0.45460 -0.53067 -0.05816 0.15118 -0.09910 -0.09760 0.00851 0.09853 0.21007 0.05723 0.21179 0.21205 -0.11768 -0.48392 0.21025 0.07542 0.08354 0.18792 0.19833 -0.05959 -0.06527 -0.17851 0.06176 -0.00915 0.34522 0.18533 0.06701 -0.07811 -0.43870 -0.58166 0.87650 -0.86321 0.13507 0.02157 0.54635 -0.66075 0.09853 -0.10807 0.34734 -0.80839 -0.42948 0.40887 1.62467 1.11002 0.08702 0.10581 -0.44019 -0.23608 0.35798 -0.49625 -0.07308 0.17653 0.17089 0.12060 0.16671 0.07137 0.01826 0.04284 0.01681 0.07895 0.06003 0.05815 -0.10605 -0.00053 -0.13631 -0.03935 0.01178 -0.01786 -0.01781 0.00235 -0.00312 0.01132 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 26 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|26 H 1S|2S 0.74268 1.22661 0.96218 1.01986 1.11517 0.66300 1.82870 1.82125 1.83143 0.16641 0.16968 0.16564 0.53169 0.42221 0.57198 0.23385 0.11344 0.32972 1.13240 0.85930 0.93950 0.96030 1.04953 1.17227 1.20669 0.31532 0.45204 0.46192 1.13240 0.85931 0.94140 0.94367 1.06673 1.15536 1.20625 0.32142 0.44483 0.44795 1.13235 0.85944 0.93295 0.93796 1.00696 1.28664 1.14432 0.26874 0.54146 0.42999 1.17452 0.81390 0.75490 0.43561 0.78033 0.88007 0.84056 -0.01559 0.01316 0.00011 1.17448 0.81397 0.74815 0.55956 0.81221 0.87342 0.85690 0.11662 0.11011 0.07071 1.17422 0.81424 0.72880 0.68857 0.88548 0.93538 0.90661 0.14923 0.25565 0.19939 1.17420 0.81426 0.72714 0.69100 0.93785 0.90486 0.89040 0.22643 0.19362 0.14656 1.17420 0.81429 0.72750 0.68060 0.93447 0.93272 0.86786 0.21567 0.22031 0.12138 1.17441 0.81431 0.74890 0.57305 0.69380 0.92135 0.97215 0.05250 0.09936 0.21673 1.17421 0.81438 0.72946 0.66600 0.92940 0.87081 0.93083 0.21956 0.11452 0.22658 0.51370 0.24949 0.51413 0.27643 0.51294 0.25294 0.51012 0.25156 0.51077 0.25540 0.50913 0.24076 0.51451 0.28537 0.51080 0.25532 0.51387 0.28201 0.50705 0.23857 0.51353 0.26373 0.51665 0.27633 0.51176 0.26956 0.51326 0.25796 0.50808 0.25048 0.0925 0.0991 1.4793 1.4855 -63.0924 -78.5354 -76.4102 1.0666 -0.4579 -0.0139 9.5869 -5.8561 -3.7309 1.0666 -0.4579 -0.0139 9.7051 47.1654 19.2435 -2.6472 15.0225 8.0831 -2.6156 17.7188 11.1096 0.4947 -1622.4029 -601.3063 -513.2222 -180.0378 -18.0726 -175.2998 -38.2622 -26.0356 -47.2857 -378.4218 -362.1335 -190.2169 -13.0212 -10.9085 -61.8832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.768093 0.000000 1.783288 2.547573 0.000000 1.778230 2.601474 2.824298 0.000000 2.732330 1.510588 2.437838 3.606111 0.000000 2.709067 2.451167 1.500810 3.388802 1.569413 0.000000 3.475437 2.467341 3.098580 4.803079 1.542368 2.560314 0.000000 3.963700 2.422999 3.799485 4.345990 1.533690 2.613390 2.550517 0.000000 3.456396 3.260769 2.485625 3.325250 2.639671 1.533772 3.940074 2.994560 0.000000 2.799701 3.984048 3.856203 1.483585 5.051021 4.692451 6.152220 5.826908 4.524926 0.000000 3.642171 4.971083 4.070643 2.486493 5.728568 4.952578 6.848209 6.548692 4.549385 1.533353 0.000000 3.582008 3.361194 2.067766 4.434348 2.200762 1.104846 2.611888 3.151658 2.185329 5.664522 5.776267 0.000000 4.453983 3.437727 3.753592 5.687069 2.193171 2.931935 1.105877 2.776704 4.201552 7.065376 7.638930 2.612835 0.000000 3.225064 2.794954 2.735840 4.800942 2.194612 2.708317 1.104600 3.510248 4.229135 6.001808 6.609373 2.640749 1.793089 0.000000 3.863539 2.630950 3.933917 5.180090 2.177352 3.505734 1.103175 2.831622 4.789942 6.507147 7.398559 3.694770 1.792278 1.792491 0.000000 4.410937 2.676375 4.561572 4.875842 2.167868 3.553245 2.741035 1.103314 4.059507 6.328829 7.236637 4.069112 3.020680 3.781064 2.573200 0.000000 4.021034 2.632352 4.001977 3.929759 2.184559 2.878790 3.507082 1.101307 2.716582 5.360428 6.057911 3.620658 3.820616 4.354582 3.795278 1.785864 0.000000 4.811103 3.408298 4.285655 5.231476 2.185129 2.891607 2.857988 1.105754 3.180622 6.703899 7.264011 3.077070 2.638551 3.836280 3.286033 1.790931 1.797562 0.000000 3.883139 4.110911 2.665342 3.677650 3.563186 2.161080 4.710001 4.076879 1.103754 4.609766 4.266375 2.516516 4.929936 4.799056 5.643976 5.145977 3.810581 4.175358 0.000000 4.419237 3.876680 3.450164 4.272415 2.980679 2.187802 4.210205 2.832404 1.105537 5.509377 5.548714 2.526527 4.230077 4.698116 5.032567 3.921992 2.529801 2.686455 1.788984 0.000000 3.187873 3.005545 2.800611 2.562874 2.873728 2.189643 4.352418 3.084068 1.102959 3.756504 3.943786 3.107224 4.805664 4.684970 5.027749 4.025207 2.489221 3.555387 1.787089 1.801524 0.000000 3.612006 4.465124 4.773223 2.063831 5.610593 5.410624 6.805153 6.152436 5.075221 1.103892 2.189946 6.444777 7.721626 6.785369 7.060616 6.567541 5.542415 7.072774 5.250979 5.948085 4.146870 0.000000 2.818701 4.204335 4.102650 2.141223 5.397417 5.158846 6.279986 6.335189 5.277177 1.110836 2.190441 6.074607 7.267202 5.990179 6.544535 6.733238 6.014515 7.256141 5.374735 6.303956 4.613879 1.795025 0.000000 4.590830 5.971915 5.110890 3.443930 6.807329 6.052187 7.896217 7.620135 5.632686 2.181203 1.106720 6.855511 8.712369 7.613583 8.409342 8.272623 7.098486 8.355839 5.294510 6.611204 5.006065 2.528149 2.550164 0.000000 3.429957 4.940646 3.522189 2.799466 5.537497 4.591501 6.499742 6.545931 4.387088 2.189845 1.104540 5.267418 7.245494 6.118728 7.143571 7.290581 6.211046 7.182386 3.962528 5.444254 4.035097 3.110992 2.536612 1.794512 0.000000 4.071954 5.125101 4.241179 2.708084 5.700222 4.824524 6.964587 6.324293 4.092273 2.176856 1.103780 5.642521 7.655334 6.857202 7.577740 7.095515 5.711724 6.950350 3.744367 4.979713 3.443281 2.542233 3.104284 1.792323 1.788188 0.000000 1.7231529 0.6005541 0.5605013 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= 146 146 146 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4793 LenP2D= 15873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -841.568927133219 -841.615209667061 -0.046282533842 -841.908678907547 -0.293469240487 -841.930715818499 -0.022036910952 -841.941187901299 -0.010472082800 -841.943527140951 -0.002339239652 -841.943577769533 -0.000050628582 -841.943583619289 -0.000005849756 -841.943624543629 -0.000040924340 -841.943624551131 -0.000000007502 -841.943624774301 -0.000000223170 -841.943624860110 -0.000000085809 -841.943624864469 -0.000000004359 -841.943624864711 -0.000000000242 -841.943624864735 -0.000000000024 -841.943624864758 -0.000000000022 -841.943624865 16 8.392621128161e+02 -3.637558025710e+03 1.128834624583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64016678e-02 3.89846964e-02 5.82005432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043440703 0.004862003 -0.049501463 -0.005052474 -0.017382925 -0.009831054 -0.003131131 0.022881515 -0.008207664 -0.005775391 -0.006676042 0.015825700 -0.022568823 -0.009164190 0.003643642 -0.021231594 0.012606378 0.010319044 -0.004710350 -0.003789450 -0.003965557 0.004896060 -0.004889322 0.008306537 0.005625396 0.002059146 0.009511998 0.014598567 -0.006913135 0.021271992 0.003492996 0.006828509 0.000764921 0.000602160 -0.008319846 0.005780814 -0.006201838 0.001753932 0.004926513 0.000975487 0.005467729 -0.002377822 0.001141899 -0.003735767 0.001237821 -0.002393145 -0.002251775 -0.003799633 0.000781708 0.002032318 -0.000055204 -0.006751909 0.001478309 0.004490859 -0.002202777 0.004189537 -0.001658349 -0.006912599 -0.001280534 0.003869311 -0.000596464 -0.001531771 -0.001909743 0.006996168 0.002594416 -0.004980805 0.002039504 -0.000377327 -0.002141625 0.006617986 -0.000463285 0.002020923 -0.001429636 0.000690861 -0.006751239 -0.002250503 -0.000669282 0.003210084 0.049501463 0.010575142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.963823979746 -841.963851289340 -0.000027309594 -841.963846874596 0.000004414744 -841.963852397697 -0.000005523101 -841.963852510918 -0.000000113220 -841.963852529238 -0.000000018320 -841.963852530759 -0.000000001521 -841.963852530870 -0.000000000111 -841.963852530875 -0.000000000005 -841.963852530856 0.000000000019 -841.963852531 10 8.384156679208e+02 -3.583940965153e+03 1.102735033787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.434834 -18.770452 -18.768649 -18.766267 -9.969617 -9.958160 -9.949006 -9.889100 -9.887417 -9.887019 -9.882135 -6.404878 -4.622938 -4.622003 -4.616012 -0.954943 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1.990861 2.109435 1.969443 1.954760 2.562085 2.584814 2.446689 2.032704 1.835746 2.126287 2.208620 2.010799 1.982511 2.296061 2.113444 1.903441 2.562571 2.545458 2.690614 2.582352 2.816125 2.804207 2.805327 2.988627 3.058951 3.011393 3.045815 3.017836 3.098737 2.812518 2.983475 3.001884 2.770727 2.581050 2.579597 2.671810 2.732359 2.750751 2.746616 2.610384 2.777140 2.748365 2.696861 2.772938 2.764088 2.900375 2.994035 4.878429 5.031475 5.406991 11.465111 11.452318 11.466860 25.391940 57.418268 57.407200 57.408933 57.380827 57.390026 57.383684 57.380725 105.852771 105.846291 105.844883 431.362454 8.384156679208D+02 PT1980.600S 2018-03-15T13:19:48.000+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 26 P O O O C C C C C C C H H H H H H H H H H H H H H H 1.084488 -0.549268 -0.519312 -0.540800 0.322445 -0.136136 -0.737573 -0.706304 -0.689014 -0.266567 -0.675756 0.236810 0.209439 0.234116 0.238319 0.233834 0.250114 0.200117 0.233881 0.204122 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1.13252 0.85925 0.94600 0.96856 0.99767 1.13576 1.24000 0.31188 0.46071 0.49242 1.13254 0.85924 0.94948 0.94931 1.06437 1.14680 1.15671 0.35636 0.46373 0.43281 1.13249 0.85934 0.94368 0.94871 0.98549 1.25180 1.14254 0.26879 0.52074 0.46404 1.17460 0.81391 0.75351 0.46287 0.72291 0.85113 0.89242 -0.02557 0.02417 0.02157 1.17453 0.81399 0.74764 0.56603 0.82048 0.88593 0.81132 0.14083 0.09418 0.04851 1.17424 0.81428 0.72663 0.69165 0.89489 0.93348 0.88641 0.17105 0.24711 0.16982 1.17423 0.81429 0.72592 0.70474 0.92223 0.91104 0.88632 0.21856 0.20163 0.15988 1.17422 0.81432 0.72498 0.69500 0.92773 0.93050 0.86521 0.20271 0.23312 0.13025 1.17446 0.81431 0.74853 0.59246 0.70470 0.90426 0.95783 0.07055 0.11003 0.18067 1.17425 0.81441 0.72967 0.66405 0.92027 0.86367 0.92728 0.20620 0.11033 0.22839 0.51648 0.25467 0.50924 0.28399 0.50907 0.25570 0.50823 0.25409 0.50872 0.25956 0.50995 0.24011 0.50859 0.28911 0.50814 0.26254 0.50953 0.28258 0.50576 0.23322 0.51528 0.25714 0.51417 0.29236 0.50745 0.28600 0.50921 0.26531 0.50839 0.26090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O C C C C C C C H H H H H H H H H H H H H H H 1.016945 -0.544749 -0.511356 -0.517630 0.308472 -0.103445 -0.709555 -0.718834 -0.698035 -0.257789 -0.638523 0.228848 0.206778 0.235234 0.237676 0.231719 0.249934 0.202297 0.229315 0.207890 0.261019 0.227587 0.193464 0.206545 0.225482 0.230713 0.00000 -1.43314689e-01 2.59482937e-01 2.10586030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3643 0.6595 0.5353 0.9242 -61.1229 -79.4779 -74.9229 2.7266 -2.5348 1.7838 10.7183 -7.6367 -3.0816 2.7266 -2.5348 1.7838 9.4411 75.9312 7.9069 -6.8641 22.8498 2.1722 -4.4649 22.1305 4.6636 0.3208 -1789.8614 -659.1164 -518.3345 -234.1313 -0.4772 -230.0039 -46.7524 3.1998 -49.3165 -422.7214 -409.9969 -195.8536 -15.4477 -0.3916 -79.0165 0 -841.9638525 3.644E-9 2.218E-5 7.9688029,-5.6776761,-2.2911268,2.0271268,-1.8845509,1.3261919 C01 [X(C7H15O3P1)] -0.1433147 0.2594829 0.210586 @ -0.000092112 -0.000051243 0.000020932 0.000087278 0.000060822 -0.000040572 0.000011889 -0.000001768 -0.000011917 0.000015685 -0.000061874 0.000032695 -0.000034295 -0.000025833 0.000034083 0.000001340 0.000022398 -0.000010112 0.000004445 -0.000010253 -0.000007971 0.000010465 -0.000005637 0.000005540 -0.000002733 0.000010916 0.000006960 0.000006762 0.000039716 -0.000006691 0.000007138 0.000009410 -0.000005163 0.000002318 -0.000008741 -0.000013467 0.000001598 -0.000012021 0.000004022 0.000001883 -0.000013555 0.000001903 0.000004776 -0.000014350 0.000008210 0.000003641 0.000000970 0.000012101 -0.000003091 0.000005015 0.000002828 0.000000151 0.000002060 -0.000001766 -0.000006411 0.000006881 -0.000008578 0.000001084 0.000010409 -0.000007176 -0.000001675 0.000004391 -0.000007584 -0.000005472 0.000014812 0.000012255 0.000001047 -0.000003688 0.000004077 -0.000003624 0.000004050 -0.000009495 -0.000005429 0.000004019 -0.000008002 -0.000006659 0.000013094 -0.000007114 163.04686099999998 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271731 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.04686099999998 0 1 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22617.inp" -scrdir="/scratch/" chk=000271731-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 000271731 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 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000058 0.104166 0.033701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.8264227337 148 336 148 48 48 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.768093 0.000000 1.783288 2.547573 0.000000 1.778229 2.601474 2.824297 0.000000 2.732330 1.510587 2.437837 3.606111 0.000000 2.709066 2.451167 1.500809 3.388801 1.569413 0.000000 3.475438 2.467342 3.098580 4.803079 1.542369 2.560315 0.000000 3.963700 2.422999 3.799485 4.345989 1.533690 2.613390 2.550517 0.000000 3.456396 3.260769 2.485626 3.325249 2.639671 1.533773 3.940075 2.994560 0.000000 2.799700 3.984048 3.856202 1.483585 5.051020 4.692451 6.152221 5.826908 4.524925 0.000000 3.642171 4.971083 4.070643 2.486493 5.728568 4.952577 6.848210 6.548692 4.549385 1.533353 0.000000 3.582008 3.361194 2.067766 4.434348 2.200762 1.104846 2.611888 3.151658 2.185329 5.664521 5.776267 0.000000 4.453983 3.437726 3.753591 5.687069 2.193171 2.931935 1.105876 2.776704 4.201552 7.065375 7.638930 2.612835 0.000000 3.225064 2.794954 2.735840 4.800942 2.194612 2.708317 1.104600 3.510248 4.229136 6.001808 6.609373 2.640750 1.793089 0.000000 3.863538 2.630950 3.933917 5.180090 2.177352 3.505734 1.103174 2.831622 4.789942 6.507147 7.398559 3.694770 1.792278 1.792491 0.000000 4.410937 2.676375 4.561571 4.875841 2.167868 3.553245 2.741035 1.103314 4.059507 6.328829 7.236637 4.069112 3.020680 3.781064 2.573201 0.000000 4.021034 2.632352 4.001976 3.929759 2.184558 2.878790 3.507082 1.101307 2.716582 5.360428 6.057911 3.620658 3.820615 4.354582 3.795278 1.785863 0.000000 4.811103 3.408298 4.285654 5.231476 2.185129 2.891607 2.857988 1.105753 3.180623 6.703899 7.264011 3.077070 2.638550 3.836280 3.286033 1.790931 1.797562 0.000000 3.883140 4.110911 2.665342 3.677649 3.563187 2.161080 4.710002 4.076879 1.103753 4.609766 4.266374 2.516516 4.929936 4.799056 5.643976 5.145977 3.810581 4.175358 0.000000 4.419237 3.876680 3.450164 4.272415 2.980679 2.187802 4.210206 2.832403 1.105537 5.509377 5.548713 2.526527 4.230077 4.698116 5.032567 3.921991 2.529801 2.686455 1.788984 0.000000 3.187873 3.005545 2.800611 2.562874 2.873728 2.189643 4.352418 3.084068 1.102958 3.756504 3.943787 3.107224 4.805664 4.684970 5.027749 4.025206 2.489221 3.555387 1.787089 1.801524 0.000000 3.612005 4.465124 4.773223 2.063831 5.610592 5.410624 6.805153 6.152436 5.075220 1.103892 2.189946 6.444777 7.721625 6.785369 7.060615 6.567541 5.542415 7.072773 5.250979 5.948085 4.146870 0.000000 2.818701 4.204335 4.102651 2.141223 5.397417 5.158845 6.279986 6.335189 5.277177 1.110835 2.190441 6.074607 7.267202 5.990179 6.544534 6.733238 6.014515 7.256141 5.374734 6.303956 4.613879 1.795024 0.000000 4.590830 5.971915 5.110890 3.443930 6.807329 6.052187 7.896217 7.620134 5.632685 2.181203 1.106720 6.855511 8.712369 7.613583 8.409342 8.272623 7.098486 8.355839 5.294510 6.611204 5.006065 2.528149 2.550164 0.000000 3.429958 4.940646 3.522190 2.799467 5.537497 4.591501 6.499743 6.545932 4.387088 2.189845 1.104541 5.267418 7.245494 6.118729 7.143571 7.290581 6.211047 7.182387 3.962528 5.444254 4.035097 3.110993 2.536612 1.794512 0.000000 4.071954 5.125101 4.241179 2.708085 5.700222 4.824524 6.964588 6.324293 4.092273 2.176856 1.103779 5.642521 7.655334 6.857202 7.577740 7.095515 5.711724 6.950351 3.744367 4.979714 3.443282 2.542234 3.104283 1.792322 1.788188 0.000000 C7H15O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,7,8,10,6,5,4,3,2,1/E:(3,4)/rA:26POOOCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s4;s10;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7231529 0.6005541 0.5605013 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4793 LenP2D= 15873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -841.575945391925 -841.528770088898 0.047175303028 -841.881353283556 -0.352583194658 -841.895320287510 -0.013967003954 -841.955554806498 -0.060234518988 -841.963088244710 -0.007533438212 -841.963463746012 -0.000375501302 -841.963503651172 -0.000039905160 -841.963506690072 -0.000003038901 -841.963786227432 -0.000279537359 -841.963786186518 0.000000040914 -841.963786462425 -0.000000275907 -841.963786607258 -0.000000144833 -841.963786618913 -0.000000011655 -841.963786620225 -0.000000001311 -841.963786620338 -0.000000000114 -841.963786620372 -0.000000000034 -841.963786620 17 8.384160979613e+02 -3.583942090111e+03 1.102735782796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.47D+02 4.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 5.60D+01 1.26D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 8.59D-02 6.43D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 3.13D-05 5.69D-04. 38 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 1.52D-09 3.72D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 1.52D-13 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.283 -2.405 97.421 2.745 0.340 90.266 206.143 -7.099 159.169 8.391 -5.019 173.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.100S 2018-03-15T13:24:10.000+01:00 -76.43481 -18.77042 -18.76863 -18.76626 -9.96960 -9.95814 -9.94901 -9.88910 -9.88742 -9.88702 -9.88212 -6.40486 -4.62292 -4.62198 -4.61599 -0.95493 -0.90721 -0.88800 -0.72929 -0.67844 -0.66461 -0.62648 -0.58712 -0.55876 -0.52303 -0.50486 -0.44272 -0.42781 -0.41169 -0.40213 -0.39463 -0.38684 -0.36654 -0.35407 -0.35043 -0.34387 -0.33665 -0.33235 -0.32728 -0.32081 -0.31143 -0.30031 -0.27761 -0.27321 -0.26371 -0.23614 -0.22233 -0.21551 -0.03814 -0.00974 0.02253 0.06037 0.09296 0.09785 0.10204 0.11014 0.11347 0.11800 0.13039 0.13490 0.13758 0.14670 0.15964 0.16587 0.16936 0.17411 0.17965 0.18631 0.19047 0.20101 0.20437 0.21952 0.22937 0.23254 0.25504 0.26169 0.26718 0.27205 0.27721 0.30672 0.31480 0.32678 0.33789 0.34237 0.35748 0.37214 0.37708 0.39763 0.40895 0.42093 0.43353 0.44673 0.45801 0.46332 0.48257 0.49889 0.53890 0.54456 0.59051 0.66281 0.71974 0.77069 0.77728 0.81854 0.85118 0.86193 0.87339 0.88532 0.91948 0.92884 0.96875 0.97685 0.99668 1.00683 1.03291 1.05442 1.06107 1.07516 1.08557 1.09421 1.10172 1.12085 1.14102 1.15348 1.16978 1.20883 1.23744 1.25663 1.29249 1.39311 1.55736 1.62401 1.74899 4.64124 4.65089 4.75898 6.24754 22.44869 22.47354 22.57670 22.61474 22.62266 22.64082 22.65492 41.45826 41.49948 41.57081 166.59781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O C C C C C C C H H H H H H H H H H H H H H H 1.017067 -0.544884 -0.511412 -0.517731 0.308736 -0.103453 -0.709565 -0.718878 -0.697891 -0.257641 -0.638627 0.228766 0.206778 0.235221 0.237679 0.231718 0.249935 0.202295 0.229253 0.207858 0.261000 0.227574 0.193418 0.206568 0.225496 0.230724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O C C C C C C C 1.017067 -0.544884 -0.511412 -0.517731 0.308736 0.125313 -0.029888 -0.034929 0.000220 0.163350 0.024160 0.00000 -5.26711239e-02 3.45150639e-01 -1.00597125e-01 1.39283410e+02 -2.40478089e+00 9.74214791e+01 2.74515543e+00 3.39836557e-01 9.02656483e+01 -24.1251 -11.8431 -5.9135 -0.0001 0.0009 0.0014 31.4258 37.4087 66.3458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2579 36.0607 66.2679 116.3104 161.9239 203.0877 218.2211 222.3786 244.5644 249.0189 274.6130 278.3243 317.6674 336.7381 353.5812 399.8105 424.1056 487.2133 526.7828 581.8955 598.1928 605.3477 667.2085 734.0073 796.6662 801.6030 842.2852 869.8873 926.0606 936.9245 991.1535 1019.7413 1026.3067 1050.7312 1090.2526 1119.3917 1142.4403 1148.8417 1205.2421 1240.0969 1266.9213 1271.6622 1331.2525 1350.2702 1377.7542 1388.8142 1388.9503 1395.9350 1449.8582 1457.3818 1458.4838 1466.5009 1468.8785 1471.9675 1479.3585 1484.1033 1490.2615 2961.9543 2984.1404 2985.1047 2988.9638 2994.7555 3037.2234 3055.3888 3081.2654 3081.4080 3084.3302 3089.6411 3098.4962 3100.2204 3105.0914 3113.6769 3.7467 2.7875 2.8286 3.7956 3.0401 1.7590 1.6290 1.2242 1.1112 2.6015 1.4711 1.6537 3.1977 2.9324 3.0661 3.1420 3.6265 3.4386 6.7613 5.2793 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