Gaussian 09 GINC-KIMIK2069 CBGUSER 000255224 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1370.inp" -scrdir="/scratch/" chk=000255224.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 000255224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 14 14 14 15 16 16 16 12 14 9 13 15 15 6 7 17 18 8 10 9 19 20 9 11 12 21 13 22 13 23 24 25 16 26 27 28 1.3641 1.4518 1.205 1.403 1.4014 1.2 1.5054 1.5426 1.1063 1.1065 1.4193 1.3829 1.5318 1.1047 1.1043 1.4835 1.3871 1.4171 1.0877 1.4031 1.0925 1.4143 1.093 1.0959 1.097 1.4874 1.1016 1.1035 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 13 6 6 6 7 7 17 5 5 8 5 5 5 9 9 19 6 6 9 2 2 7 6 6 12 8 8 13 1 1 10 3 3 11 1 1 1 23 23 24 3 3 4 15 15 15 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 15 7 17 18 17 18 18 8 10 10 9 19 20 19 20 20 9 11 11 7 8 8 12 21 21 13 22 22 10 13 13 11 12 12 23 24 25 24 25 25 4 16 16 26 27 28 27 28 28 118.8972 119.1159 105.162 111.2619 111.2009 111.5819 111.5651 106.1807 111.128 127.804 121.068 106.6919 112.1211 112.202 109.9906 110.1329 105.7406 109.8816 121.3295 128.7887 125.0042 127.8632 107.1311 118.2969 122.6027 119.0998 117.8982 121.3603 120.74 111.8667 128.0368 120.086 119.8107 118.7463 121.3164 109.7321 110.2404 101.5675 111.4437 111.6889 111.7434 122.5351 107.0973 130.3674 110.8919 110.4517 112.8717 106.9025 108.0708 107.4036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 8 8 5 5 19 19 20 20 6 6 11 11 6 6 9 9 6 6 21 21 8 8 22 22 1 1 10 10 3 3 3 4 4 4 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 13 23 24 25 11 12 4 16 8 10 8 10 8 10 9 19 20 9 19 20 9 19 20 9 11 9 11 12 21 12 21 2 8 2 8 2 8 2 7 2 7 13 22 13 22 1 13 1 13 3 12 3 12 3 11 3 11 26 27 28 26 27 28 -179.2449 1.9454 65.8399 -57.2676 -175.8544 58.882 -125.1531 1.2382 -178.6195 -0.1477 179.8364 120.808 -59.2079 -121.0496 58.9344 0.5471 -119.9273 121.2442 -120.1983 119.3272 0.4987 121.2098 0.7353 -118.0932 -0.3323 179.5471 179.6824 -0.4381 -179.6562 0.0623 0.3264 -179.9551 178.8438 -0.7471 -59.3248 121.0843 56.8317 -122.7592 -178.8993 0.6762 1.2328 -179.1917 0.6287 -178.9286 -179.5168 0.926 -179.3518 -0.4353 0.9196 179.8362 175.1159 -0.7428 -5.324 178.8173 3.4807 179.3824 -175.2426 0.6591 -118.8135 122.8606 2.6105 61.3438 -56.982 -177.2321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6606 LenP2D= 22216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00363 0.00869 0.01023 0.01286 0.01415 0.01572 0.01684 0.01729 0.01920 0.01978 0.02106 0.02129 0.02164 0.02375 0.02620 0.03893 0.04215 0.04561 0.05356 0.05723 0.07342 0.07646 0.08356 0.08512 0.08657 0.10091 0.10640 0.11014 0.14873 0.15450 0.15676 0.15989 0.16051 0.16474 0.16633 0.17547 0.18065 0.22622 0.23445 0.24016 0.24115 0.24870 0.24913 0.24976 0.25307 0.26054 0.26984 0.27728 0.28680 0.30986 0.32519 0.32964 0.32986 0.33040 0.33227 0.33256 0.33335 0.33503 0.33554 0.33969 0.34180 0.34376 0.34722 0.34990 0.35402 0.36884 0.38587 0.41011 0.42134 0.42858 0.46535 0.46820 0.48215 0.49868 0.64627 0.89318 1.01333 RFO step: Lambda=-1.34398770D-06. 1 2 3 0.00210870 0.00000398 0.00000000 0.00000325 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.63449 2.78973 2.38253 2.70862 2.69848 2.34896 2.88268 2.94273 2.08970 2.08905 2.68069 2.64876 2.92352 2.08845 2.08750 2.80187 2.66396 2.68538 2.06802 2.65387 2.06746 2.70824 2.08895 2.08117 2.07992 2.85599 2.08486 2.08739 2.07677 2.11764 2.09144 1.82670 1.93419 1.93916 1.95020 1.95455 1.86087 1.94056 2.24926 2.09335 1.85859 1.96636 1.97152 1.89863 1.90616 1.86146 1.92703 2.11729 2.23873 2.19212 2.21964 1.87143 2.09150 2.14029 2.05134 2.07098 2.09949 2.11267 1.99438 2.20553 2.08255 2.09856 2.07004 2.11020 1.93501 1.93959 1.81935 1.92244 1.91765 1.92760 2.15313 1.91435 2.21570 1.91113 1.90220 1.94751 1.87006 1.92560 1.90555 -2.71165 0.47143 0.81453 -1.32971 2.87698 1.00616 -2.23499 0.10343 -3.03640 -0.01549 3.12121 2.08942 -1.05707 -2.12825 1.00845 0.02629 -2.05376 2.11856 -2.06795 2.13520 0.02433 2.12884 0.04880 -2.06207 -0.00235 -3.12769 -3.13954 0.01830 -3.13697 -0.00773 -0.00065 3.12859 3.11158 -0.02835 -1.04792 2.09533 0.97748 -2.16246 -3.12040 0.01950 0.00351 -3.13978 -0.00963 3.12138 -3.13182 -0.00081 -3.12796 -0.02469 0.02536 3.12864 3.02332 -0.01639 -0.10760 3.13588 0.09048 3.13182 -3.00774 0.03361 -2.23792 2.00479 -0.10092 0.90551 -1.13497 3.04251 -0.00033 -0.00022 0.00001 0.00043 -0.00027 -0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00007 0.00013 -0.00002 -0.00004 -0.00001 -0.00017 -0.00004 0.00005 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00010 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00010 0.00013 -0.00004 -0.00008 0.00005 0.00003 0.00008 -0.00008 -0.00011 0.00003 0.00001 0.00006 0.00009 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 0.00001 -0.00003 0.00000 0.00006 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00006 0.00001 -0.00006 -0.00007 -0.00004 -0.00004 -0.00006 -0.00002 -0.00008 -0.00007 0.00000 0.00012 -0.00015 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00022 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00011 0.00018 -0.00006 -0.00008 0.00004 0.00004 0.00002 0.00007 -0.00006 -0.00003 0.00000 0.00000 0.00004 0.00005 -0.00009 -0.00005 0.00001 0.00002 0.00000 -0.00005 0.00006 -0.00201 -0.00225 0.00176 0.00174 0.00174 0.00000 0.00005 -0.00032 0.00001 0.00000 0.00009 0.00000 0.00009 0.00001 0.00010 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00006 -0.00009 -0.00001 0.00001 0.00009 0.00010 -0.00006 0.00003 -0.00007 0.00002 -0.00006 0.00003 0.00006 -0.00003 0.00009 0.00000 -0.00002 0.00008 -0.00006 0.00005 -0.00020 0.00002 -0.00022 0.00001 0.00019 0.00013 0.00009 0.00003 0.00007 0.00012 -0.00018 -0.00014 0.00092 0.00094 0.00084 0.00126 0.00128 0.00118 -0.00061 -0.00055 0.00009 0.00096 -0.00058 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 -0.00010 -0.00008 0.00003 0.00004 -0.00014 0.00017 0.00016 -0.00002 -0.00019 0.00000 -0.00032 -0.00002 0.00008 -0.00004 0.00007 -0.00007 0.00008 0.00004 0.00011 -0.00021 0.00000 0.00015 0.00002 -0.00007 -0.00007 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00004 -0.00020 0.00031 0.00013 -0.00016 0.00006 -0.00011 0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00015 0.00011 0.00000 -0.00025 0.00024 -0.00025 0.00031 -0.00010 -0.00030 0.00000 0.00015 0.00042 -0.00059 -0.00057 0.00030 -0.00004 0.00044 0.00025 -0.00007 -0.00019 0.00017 -0.00008 0.00013 0.00006 0.00015 -0.00045 -0.00090 0.00030 -0.00369 -0.00396 -0.00385 0.00295 0.00139 0.00098 0.00109 0.00019 0.00036 0.00017 0.00034 0.00027 0.00044 -0.00021 -0.00056 -0.00017 -0.00034 -0.00069 -0.00030 -0.00023 -0.00058 -0.00019 -0.00009 -0.00006 -0.00024 -0.00022 0.00016 -0.00029 0.00034 -0.00010 0.00043 0.00016 0.00055 0.00028 0.00060 0.00034 -0.00032 -0.00005 -0.00035 -0.00008 0.00021 -0.00026 0.00024 -0.00023 0.00064 -0.00046 0.00106 -0.00004 -0.00195 -0.00034 -0.00148 0.00013 0.00081 -0.00079 0.00207 0.00047 -0.00671 -0.00684 -0.00631 -0.00660 -0.00673 -0.00620 -0.00069 -0.00062 0.00009 0.00107 -0.00074 0.00003 -0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00013 -0.00009 0.00003 0.00004 -0.00017 0.00016 0.00020 -0.00002 -0.00020 -0.00001 -0.00035 -0.00004 0.00009 -0.00005 0.00008 -0.00006 0.00006 0.00004 0.00033 -0.00028 0.00000 0.00015 0.00001 -0.00008 -0.00008 0.00000 -0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00020 0.00031 0.00013 -0.00015 0.00006 -0.00014 0.00008 0.00002 -0.00003 0.00001 0.00007 -0.00015 0.00008 0.00001 -0.00024 0.00023 -0.00037 0.00050 -0.00016 -0.00038 0.00004 0.00020 0.00044 -0.00052 -0.00063 0.00027 -0.00004 0.00044 0.00030 -0.00002 -0.00028 0.00013 -0.00007 0.00015 0.00006 0.00011 -0.00038 -0.00291 -0.00195 -0.00193 -0.00222 -0.00211 0.00295 0.00144 0.00066 0.00109 0.00019 0.00045 0.00017 0.00043 0.00027 0.00053 -0.00023 -0.00057 -0.00019 -0.00037 -0.00071 -0.00033 -0.00026 -0.00060 -0.00022 -0.00007 -0.00007 -0.00030 -0.00031 0.00015 -0.00028 0.00043 0.00000 0.00037 0.00020 0.00048 0.00031 0.00054 0.00037 -0.00026 -0.00009 -0.00026 -0.00008 0.00019 -0.00018 0.00018 -0.00018 0.00043 -0.00044 0.00084 -0.00003 -0.00177 -0.00021 -0.00139 0.00017 0.00088 -0.00068 0.00189 0.00033 -0.00580 -0.00590 -0.00547 -0.00535 -0.00545 -0.00502 2.63381 2.78910 2.38262 2.70969 2.69774 2.34899 2.88264 2.94277 2.08968 2.08907 2.68066 2.64862 2.92343 2.08848 2.08754 2.80170 2.66411 2.68558 2.06801 2.65367 2.06746 2.70789 2.08891 2.08127 2.07987 2.85608 2.08480 2.08745 2.07681 2.11797 2.09116 1.82669 1.93434 1.93917 1.95012 1.95447 1.86086 1.94051 2.24928 2.09338 1.85858 1.96632 1.97132 1.89894 1.90630 1.86131 1.92709 2.11715 2.23880 2.19214 2.21961 1.87144 2.09157 2.14013 2.05142 2.07098 2.09925 2.11290 1.99402 2.20603 2.08238 2.09818 2.07008 2.11040 1.93546 1.93907 1.81872 1.92270 1.91761 1.92804 2.15343 1.91433 2.21542 1.91126 1.90213 1.94766 1.87013 1.92571 1.90517 -2.71456 0.46948 0.81260 -1.33192 2.87488 1.00911 -2.23355 0.10410 -3.03531 -0.01530 3.12166 2.08959 -1.05664 -2.12797 1.00898 0.02606 -2.05433 2.11837 -2.06832 2.13448 0.02400 2.12858 0.04820 -2.06229 -0.00242 -3.12776 -3.13984 0.01800 -3.13682 -0.00801 -0.00022 3.12859 3.11195 -0.02815 -1.04744 2.09564 0.97802 -2.16208 -3.12066 0.01941 0.00325 -3.13986 -0.00944 3.12120 -3.13164 -0.00100 -3.12753 -0.02513 0.02621 3.12861 3.02156 -0.01659 -0.10899 3.13604 0.09136 3.13114 -3.00585 0.03394 -2.24371 1.99888 -0.10639 0.90017 -1.14042 3.03749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000067 0.009826 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097584e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 14 14 14 15 16 16 16 12 14 9 13 15 15 6 7 17 18 8 10 9 19 20 9 11 12 21 13 22 13 23 24 25 16 26 27 28 1.3941 1.4763 1.2608 1.4333 1.428 1.243 1.5254 1.5572 1.1058 1.1055 1.4186 1.4017 1.5471 1.1052 1.1047 1.4827 1.4097 1.421 1.0944 1.4044 1.0941 1.4331 1.1054 1.1013 1.1006 1.5113 1.1033 1.1046 1.099 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 12 13 6 6 6 7 7 17 5 5 8 5 5 5 9 9 19 6 6 9 2 2 7 6 6 12 8 8 13 1 1 10 3 3 11 1 1 1 23 23 24 3 3 4 15 15 15 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 15 7 17 18 17 18 18 8 10 10 9 19 20 19 20 20 9 11 11 7 8 8 12 21 21 13 22 22 10 13 13 11 12 12 23 24 25 24 25 25 4 16 16 26 27 28 27 28 28 121.3318 119.8308 104.6621 110.8208 111.1057 111.7382 111.9874 106.6197 111.1861 128.8729 119.9404 106.4896 112.6643 112.9597 108.7837 109.215 106.6538 110.4109 121.3118 128.2696 125.5993 127.1758 107.2249 119.8341 122.6294 117.5329 118.6582 120.2919 121.0471 114.2698 126.3675 119.3211 120.2386 118.6045 120.9058 110.868 111.1303 104.2411 110.1475 109.873 110.4434 123.3653 109.6842 126.9504 109.4999 108.9878 111.5839 107.1468 110.329 109.1799 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 14 12 12 12 15 15 13 13 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 5 5 10 10 5 5 8 8 5 5 19 19 20 20 6 6 11 11 6 6 9 9 6 6 21 21 8 8 22 22 1 1 10 10 3 3 3 4 4 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 12 12 14 14 14 13 13 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 10 13 23 24 25 11 12 4 16 8 10 8 10 8 10 9 19 20 9 19 20 9 19 20 9 11 9 11 12 21 12 21 2 8 2 8 2 8 2 7 2 7 13 22 13 22 1 13 1 13 3 12 3 12 3 11 3 11 26 27 28 26 27 -155.3662 27.011 46.6689 -76.1866 164.839 57.649 -128.0554 5.9263 -173.9729 -0.8872 178.8321 119.715 -60.5656 -121.9396 57.7798 1.506 -117.6715 121.3848 -118.4846 122.3378 1.3941 121.9734 2.7959 -118.1478 -0.1346 -179.2035 -179.8825 1.0487 -179.735 -0.443 -0.037 179.2551 178.2805 -1.6244 -60.0416 120.0534 56.0053 -123.8996 -178.7857 1.1173 0.201 -179.896 -0.5515 178.8418 -179.4399 -0.0466 -179.2191 -1.4144 1.4533 179.2579 173.2236 -0.939 -6.1649 179.6725 5.1839 179.4399 -172.3306 1.9255 -128.2233 114.8658 -5.7823 51.8821 -65.0289 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537509 0.000000 2.934510 5.462824 0.000000 4.514790 5.322147 2.283214 0.000000 4.898241 3.630672 5.673146 6.279606 0.000000 3.581621 3.542103 4.182132 4.954690 1.505406 0.000000 5.999681 2.432306 6.093247 6.378842 1.542572 2.420850 0.000000 4.144271 2.418090 3.676707 4.147491 2.412647 1.419275 2.426067 0.000000 5.600283 1.205012 5.009458 5.149389 2.466431 2.376363 1.531792 1.483480 0.000000 2.304086 4.798594 3.722864 4.852070 2.594383 1.382899 3.776599 2.439773 3.689208 0.000000 3.751158 3.094810 2.427778 2.958894 3.728537 2.446517 3.786398 1.387051 2.588952 2.854152 0.000000 1.364067 5.173858 2.424291 3.843159 3.847731 2.403874 4.771550 2.787288 4.254438 1.417116 2.455960 0.000000 2.497685 4.471826 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2.775902 6.791173 7.240847 2.210486 3.199511 1.104257 3.192558 2.174900 4.502697 4.497146 5.513924 5.497808 7.917871 7.518765 8.853560 2.366802 2.948826 1.761111 0.000000 2.474398 5.710408 4.586858 5.773506 2.904580 2.171715 4.327289 3.441328 4.547398 1.087675 3.941540 2.165753 3.431680 3.926068 5.641185 6.795309 3.003175 2.999950 4.974648 4.982823 0.000000 4.662049 2.957309 2.675336 2.711888 4.578277 3.443409 4.322019 2.166740 2.893629 3.946605 1.092517 3.447038 2.174682 5.025027 2.886813 4.116449 5.291078 5.283382 4.929918 4.954280 5.033954 0.000000 2.091411 7.373435 2.525747 3.606485 6.508676 5.080984 7.373965 5.202570 6.658853 4.038888 4.339278 2.762143 2.994441 1.093014 2.981110 3.411851 6.977293 6.725664 7.968697 8.194786 4.406022 4.906510 0.000000 2.099938 7.253583 2.261698 4.263619 6.479702 5.034932 7.315688 5.109820 6.563758 4.022095 4.211885 2.712252 2.862681 1.095920 3.291488 3.482543 6.732429 6.946142 8.110674 7.943442 4.433170 4.761274 1.808745 0.000000 1.987462 8.349524 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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0.51063 0.24945 0.50800 0.23988 0.50833 0.24085 0.51339 0.21021 0.50892 0.20174 0.51883 0.25971 0.51349 0.24118 0.51600 0.25128 0.50309 0.24689 0.50190 0.24155 0.50594 0.23213 3.2187 3.6106 1.3300 5.0165 -72.0235 -100.3349 -94.8425 -10.6486 6.6188 -3.9213 17.0435 -11.2679 -5.7756 -10.6486 6.6188 -3.9213 65.2979 -2.5362 -8.1975 38.3206 26.4095 3.9798 -4.6587 -5.4693 6.0525 -7.1351 -3204.1429 -1417.2062 -222.9164 -134.0542 -102.6524 -103.1867 -49.7194 -129.0536 -34.6980 -846.5831 -618.2833 -273.3299 -25.8140 -14.8661 10.6825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.626565 0.000000 2.951110 5.504808 0.000000 4.603395 5.412287 2.353000 0.000000 5.005561 3.708806 5.758009 6.473924 0.000000 3.664345 3.598718 4.248250 5.122461 1.525449 0.000000 6.100103 2.500759 6.167324 6.545208 1.557225 2.440183 0.000000 4.206158 2.459081 3.736114 4.294225 2.429690 1.418559 2.439312 0.000000 5.667462 1.260783 5.056465 5.277616 2.487158 2.382792 1.547060 1.482685 0.000000 2.364636 4.855070 3.759613 4.988432 2.641108 1.401661 3.818861 2.441662 3.704887 0.000000 3.782116 3.119325 2.460517 3.070329 3.768652 2.465380 3.820667 1.409705 2.602834 2.850847 0.000000 1.394114 5.232822 2.464805 3.961460 3.906176 2.442505 4.827001 2.816618 4.286074 1.421041 2.468528 0.000000 2.523265 4.504204 1.433340 2.834488 4.331736 2.820532 4.811480 2.420416 3.840802 2.463301 1.404366 1.433138 0.000000 1.476261 7.490002 2.834593 4.244628 6.318139 4.907584 7.293234 5.194511 6.671414 3.711834 4.449260 2.502653 3.065677 0.000000 4.071432 5.816613 1.427974 1.243018 6.637930 5.177164 6.850609 4.446664 5.594802 4.844489 3.086389 3.612061 2.475856 3.608560 0.000000 4.969464 7.076773 2.403557 2.467335 8.032337 6.550317 8.246374 5.826441 6.949117 6.119826 4.431471 4.790761 3.756728 4.207754 1.511325 0.000000 5.271338 4.403542 6.264004 7.278193 1.105819 2.179223 2.218859 3.175494 3.239978 2.996734 4.438231 4.313172 4.880561 6.683000 7.294036 8.609524 0.000000 5.263557 4.441597 6.324130 6.853465 1.105476 2.182555 2.221728 3.192396 3.266650 2.985339 4.460412 4.306724 4.896036 6.536281 7.125698 8.566011 1.773191 0.000000 6.787595 2.833251 6.856199 6.911908 2.229939 3.198265 1.105161 3.173220 2.171599 4.522285 4.492197 5.533834 5.508762 7.916106 7.387308 8.832203 2.990068 2.397495 0.000000 6.830807 2.817236 6.854045 7.386546 2.233218 3.226925 1.104658 3.203513 2.176823 4.559764 4.523152 5.579236 5.544825 8.079339 7.604947 8.931416 2.397842 2.973016 1.772399 0.000000 2.518094 5.785704 4.617015 5.908463 2.961084 2.194637 4.385020 3.451766 4.577370 1.094351 3.944452 2.157474 3.440664 3.928600 5.732254 6.943323 3.075486 3.045435 5.025712 5.063640 0.000000 4.694355 2.939715 2.709710 2.813429 4.605282 3.454552 4.336791 2.177178 2.888216 3.944783 1.094053 3.465720 2.180372 5.152287 2.931718 4.153552 5.293256 5.324918 4.927457 4.949432 5.038472 0.000000 2.136333 7.298287 2.814930 3.570680 6.382016 4.973536 7.244373 5.123379 6.550188 3.927568 4.324363 2.744206 3.053336 1.105423 3.192600 3.932720 6.913400 6.511928 7.742726 8.125879 4.259032 4.941024 0.000000 2.136449 7.625327 2.449373 4.146383 6.841352 5.369349 7.696776 5.455347 6.921497 4.281002 4.513287 2.939355 3.124822 1.101310 3.240093 3.515057 7.163474 7.205352 8.398005 8.408180 4.633246 5.059174 1.809279 0.000000 2.046997 8.469746 3.920384 5.260099 6.957049 5.644330 8.066799 6.111398 7.582552 4.336793 5.482035 3.334519 4.111709 1.100646 4.648908 5.110613 7.241310 7.072536 8.671542 8.847503 4.289739 6.231326 1.805705 1.808610 0.000000 5.392367 7.879517 3.192495 2.773634 8.728490 7.243579 8.994446 6.590769 7.732383 6.728132 5.230718 5.378633 4.483712 4.393609 2.148129 1.103262 9.358010 9.158877 9.503658 9.751708 7.482348 4.997879 3.950959 3.792102 5.166511 0.000000 5.895500 7.030197 3.100054 2.838181 8.471590 7.046743 8.497017 6.142052 7.095189 6.799332 4.735668 5.549732 4.351111 5.256527 2.142563 1.104598 9.061785 9.076002 9.070708 9.115238 7.701232 4.210678 4.982425 4.547478 6.188475 1.776484 0.000000 4.710945 7.491161 2.421096 3.337954 8.159607 6.655637 8.495130 6.064039 7.268532 6.090738 4.704826 4.718908 3.852520 3.936715 2.171136 1.098977 8.610640 8.744117 9.184688 9.114120 6.835673 4.565008 3.948131 3.032609 4.761098 1.807589 1.795974 0.000000 0.8577767 0.3515426 0.2606947 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6579 LenP2D= 22019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.29D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.070861923909 -763.985925007005 0.084936916904 -764.268855823336 -0.282930816331 -764.310275601061 -0.041419777725 -764.390748057401 -0.080472456340 -764.394621869729 -0.003873812328 -764.395504329597 -0.000882459868 -764.395610385903 -0.000106056306 -764.395623033862 -0.000012647959 -764.395656267775 -0.000033233913 -764.395656066880 0.000000200895 -764.395656483052 -0.000000416172 -764.395656511291 -0.000000028238 -764.395656527313 -0.000000016022 -764.395656529672 -0.000000002359 -764.395656529787 -0.000000000115 -764.395656529807 -0.000000000021 -764.395656529790 0.000000000018 -764.395656530 18 7.618020310710e+02 -3.944791273937e+03 1.339572646170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26635156e+00 1.42052089e+00 5.23276682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004974475 0.007708292 0.000405326 -0.006645107 -0.084438988 0.007967189 0.002780478 0.004117892 0.014607582 -0.020124895 -0.030807751 -0.058088702 -0.009204194 0.007601011 -0.002395101 -0.005268113 -0.005970733 -0.000153389 -0.010309584 0.005206528 -0.002384037 -0.012672537 0.005900193 -0.004215331 0.008065475 0.070794569 -0.006102181 0.001910700 -0.004623013 -0.000125939 0.009597946 -0.003110558 0.002498113 -0.018715081 0.005939265 -0.002254320 -0.010416555 -0.002950111 -0.000375589 0.005354587 0.015012057 0.004507620 0.021421238 0.020223228 0.045720589 0.019321907 -0.007492097 0.007531750 0.000438759 0.000414517 -0.000087497 0.000513354 0.000475004 0.000345487 0.000947245 -0.001863040 -0.000476386 0.000477914 -0.001809219 0.001197874 0.001045700 0.004026284 -0.000073004 -0.000500195 -0.000814216 0.000837916 0.007010546 -0.002206481 -0.003274792 0.004966212 0.000325205 0.001522771 0.008030964 -0.000321325 0.000285992 0.000597650 -0.000637581 -0.003047290 -0.000318958 -0.001396490 -0.002228676 -0.003279932 0.000697561 -0.002145975 0.084438988 0.016382749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.410972775097 -764.411161337394 -0.000188562298 -764.411159095849 0.000002241545 -764.411162620383 -0.000003524534 -764.411276290833 -0.000113670450 -764.411275660037 0.000000630796 -764.411276531464 -0.000000871426 -764.411276574640 -0.000000043176 -764.411276611975 -0.000000037335 -764.411276613403 -0.000000001428 -764.411276613514 -0.000000000111 -764.411276613509 0.000000000005 -764.411276613514 -0.000000000005 -764.411276614 13 7.608553167685e+02 -3.908466703517e+03 1.322025658422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828599 -18.807496 -18.780851 -18.745361 -10.051419 -9.991015 -9.983524 -9.981127 -9.958448 -9.931419 -9.926873 -9.924436 -9.918483 -9.915674 -9.915646 -9.906585 -1.028255 -0.982301 -0.956538 -0.939139 -0.807352 -0.751785 -0.714391 -0.701504 -0.669582 -0.649335 -0.609325 -0.594152 -0.555847 -0.529910 -0.488707 -0.473407 -0.459280 -0.450534 -0.433183 -0.428384 -0.425168 -0.414985 -0.405462 -0.399713 -0.391751 -0.380418 -0.373097 -0.365523 -0.351251 -0.349685 -0.340375 -0.337048 -0.331537 -0.321117 -0.315127 -0.305323 -0.277552 -0.272539 -0.248442 -0.231042 -0.208703 -0.194458 -0.087572 -0.071325 -0.045728 0.000630 0.019597 0.048064 0.085622 0.087577 0.090204 0.092041 0.100449 0.108171 0.119864 0.128559 0.140582 0.144639 0.151665 0.155051 0.158572 0.161756 0.169131 0.182534 0.190963 0.194534 0.201898 0.216321 0.218835 0.221427 0.237573 0.247644 0.252923 0.255363 0.260047 0.266250 0.273119 0.288562 0.299455 0.304967 0.316905 0.326043 0.328119 0.332706 0.338357 0.352573 0.356558 0.371285 0.374644 0.387286 0.392774 0.402246 0.415212 0.425379 0.427165 0.435961 0.443202 0.449407 0.469576 0.473519 0.486544 0.501413 0.523135 0.530982 0.541173 0.559648 0.564671 0.596265 0.627221 0.635502 0.663054 0.678653 0.706420 0.725675 0.742806 0.765922 0.776311 0.801926 0.812694 0.829299 0.834890 0.840732 0.859585 0.877773 0.898904 0.923673 0.941773 0.945562 0.966248 0.991410 1.007848 1.028884 1.043527 1.046933 1.053754 1.080518 1.095372 1.100585 1.117387 1.137308 1.155801 1.168490 1.173857 1.220287 1.242001 1.331170 1.392006 1.476345 1.640760 1.698885 1.720833 1.756426 22.264356 22.350451 22.487412 22.507570 22.568075 22.581215 22.583977 22.595300 22.669915 22.685760 22.709666 22.789764 41.505491 41.519985 41.543207 41.561936 29.115233 29.116593 29.116667 29.117110 15.958371 15.956584 15.956101 15.955780 15.958467 15.953700 15.953289 15.954973 15.953349 15.951429 15.957064 15.956105 2.494523 2.552769 2.827212 2.640193 1.555771 1.578460 1.615539 1.603619 1.649061 1.679949 1.621121 1.640649 1.709278 1.506918 1.651326 1.697442 1.520243 1.533407 1.464691 1.047017 1.281032 1.610133 1.414114 1.521248 1.283894 1.358411 1.713311 1.405390 1.326808 1.397339 1.934695 1.688355 1.653229 1.651498 1.524852 2.135017 2.114940 1.834606 2.422795 1.436371 1.888398 2.311222 1.813885 2.067807 1.735474 1.947969 2.162357 1.906750 1.245389 1.713572 1.224575 1.380960 1.351799 1.371869 1.629238 1.120813 1.206746 1.199144 1.825620 1.377849 1.465070 1.570644 1.355844 1.912397 1.963150 1.097094 1.390948 1.769066 1.257189 1.000749 1.697359 1.653618 1.658206 1.333044 1.442367 1.340872 1.734535 1.956154 1.419700 1.544035 1.542530 2.095290 1.454805 1.478987 2.091875 2.187486 2.026603 2.014415 1.918986 2.371234 2.001657 1.795288 1.957352 1.538466 2.289237 1.931765 2.203118 1.759984 2.592979 1.495831 1.941187 2.650885 1.871428 2.176544 2.303819 2.158035 2.578059 3.189507 2.645145 2.312229 2.174880 2.287905 2.629053 2.359165 2.584660 2.544428 2.610357 2.624905 2.601332 2.830023 2.634060 2.690614 2.769988 2.686732 2.879486 2.893288 2.930018 2.870444 2.905210 3.018674 2.892404 2.829551 2.726560 2.577014 2.659391 2.766012 2.824628 2.719622 2.819740 2.652986 2.752651 2.814021 2.876761 2.833761 2.821319 2.799086 2.972732 2.838822 5.102477 5.186115 5.391296 5.397173 57.410202 57.405985 57.409442 57.394778 57.414003 57.405485 57.391814 57.401242 57.380618 57.393336 57.396367 57.388283 105.845579 105.843922 105.841376 105.843078 7.608553167685D+02 PT4765.100S 2018-02-13T14:48:13.000+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 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.239395 -0.163762 -0.315102 -0.158302 -0.540499 0.388524 -0.532187 0.159166 -0.014508 -0.533052 -0.476092 0.176002 0.273336 -0.507287 0.240487 -0.772767 0.238829 0.239916 0.252113 0.250824 0.276400 0.289339 0.221460 0.245330 0.232716 0.250019 0.256557 0.261931 0.00000 -9.99101 -9.98352 -9.98113 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85940 0.94348 0.89843 0.98993 1.15051 1.29251 0.16618 0.36294 0.47041 1.13254 0.85915 0.97690 0.86021 1.32479 1.05776 0.98408 0.43821 0.21447 0.35664 1.13238 0.85928 0.94789 0.90728 1.04834 1.17551 1.20130 0.26428 0.35660 0.42009 1.13255 0.85912 0.97986 0.85665 1.22918 1.09893 1.04469 0.38300 0.36503 0.24107 1.17424 0.81422 0.72178 0.65230 0.85941 0.89040 0.93156 0.10523 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0.51237 0.26195 0.51210 0.24473 0.51330 0.24871 0.50250 0.24690 0.50103 0.24114 0.50648 0.23661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.266119 -0.204756 -0.312950 -0.190081 -0.532197 0.357548 -0.523602 0.180264 -0.008697 -0.519956 -0.468177 0.195695 0.280642 -0.506598 0.245854 -0.750028 0.241713 0.241434 0.254037 0.252567 0.270833 0.290398 0.225675 0.243174 0.237992 0.250598 0.257830 0.256905 0.00000 1.13567464e+00 1.51390323e+00 4.06632974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8866 3.8480 1.0336 4.9201 -70.7415 -100.2913 -95.8958 -10.5096 5.7323 -6.8662 18.2347 -11.3151 -6.9196 -10.5096 5.7323 -6.8662 60.1485 1.7375 -16.6669 43.8218 29.8883 6.0977 -6.5561 -8.0454 1.3438 -10.9907 -3245.2712 -1487.8220 -241.8823 -127.0965 -118.7634 -111.5958 -74.1174 -157.5390 -38.1451 -858.6379 -638.1387 -291.1195 -48.5231 -40.6836 3.2294 0 -764.4112766 5.83E-9 1.319E-4 13.5570313,-8.4124887,-5.1445426,-7.8136006,4.2617942,-5.104878 C01 [X(C12H12O4)] 1.1356746 1.5139032 0.406633 @ -0.000032370 -0.000222313 -0.000117927 0.000002261 -0.000010192 -0.000008548 0.000499778 -0.000400891 0.000163664 0.000103300 0.000046691 0.000033137 0.000030703 -0.000000096 0.000048866 0.000050905 0.000047579 -0.000042603 0.000084336 -0.000079858 -0.000026183 -0.000150165 -0.000046256 0.000014451 0.000021807 0.000065647 0.000040327 -0.000150495 0.000008753 0.000097160 0.000167787 0.000039022 0.000053858 0.000474470 0.000001592 0.000045875 -0.000491264 0.000298314 -0.000301004 -0.000138841 0.000006007 -0.000044609 -0.000253990 0.000207553 0.000024068 0.000007033 0.000056978 -0.000111493 -0.000018407 -0.000000018 -0.000015677 -0.000010377 -0.000001834 -0.000009952 -0.000046734 0.000020623 0.000009600 -0.000023790 0.000020560 0.000002055 -0.000019730 -0.000020834 -0.000008477 -0.000031117 0.000001373 -0.000018507 0.000019916 0.000035319 0.000028835 -0.000028038 -0.000029369 0.000061394 -0.000077253 0.000003407 -0.000015125 -0.000009697 -0.000049623 0.000003155 -0.000013330 0.000000356 0.000090263 0.000033301 0.000001513 0.000003397 208.12599999999992 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000255224 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2552.inp" -scrdir="/scratch/" chk=000255224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000496 0.000138 0.146524 0.032322 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.510936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.1744239430 184 432 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.626565 0.000000 2.951110 5.504808 0.000000 4.603395 5.412287 2.353001 0.000000 5.005561 3.708806 5.758009 6.473924 0.000000 3.664346 3.598718 4.248250 5.122462 1.525449 0.000000 6.100103 2.500759 6.167324 6.545208 1.557226 2.440183 0.000000 4.206158 2.459080 3.736115 4.294226 2.429690 1.418558 2.439312 0.000000 5.667461 1.260783 5.056466 5.277617 2.487158 2.382792 1.547060 1.482685 0.000000 2.364637 4.855070 3.759614 4.988433 2.641107 1.401661 3.818861 2.441662 3.704886 0.000000 3.782116 3.119324 2.460517 3.070330 3.768651 2.465381 3.820667 1.409706 2.602834 2.850848 0.000000 1.394114 5.232822 2.464806 3.961461 3.906176 2.442505 4.827001 2.816618 4.286074 1.421042 2.468529 0.000000 2.523265 4.504204 1.433340 2.834488 4.331735 2.820532 4.811481 2.420417 3.840802 2.463302 1.404367 1.433138 0.000000 1.476260 7.490001 2.834592 4.244628 6.318139 4.907584 7.293234 5.194511 6.671414 3.711834 4.449260 2.502652 3.065677 0.000000 4.071432 5.816613 1.427974 1.243017 6.637930 5.177164 6.850610 4.446665 5.594802 4.844490 3.086390 3.612062 2.475857 3.608561 0.000000 4.969464 7.076773 2.403557 2.467335 8.032337 6.550318 8.246375 5.826442 6.949118 6.119827 4.431472 4.790762 3.756728 4.207755 1.511325 0.000000 5.271339 4.403541 6.264005 7.278193 1.105819 2.179223 2.218859 3.175494 3.239977 2.996734 4.438231 4.313172 4.880562 6.683000 7.294036 8.609525 0.000000 5.263557 4.441597 6.324130 6.853466 1.105476 2.182555 2.221728 3.192395 3.266649 2.985339 4.460413 4.306724 4.896036 6.536281 7.125699 8.566012 1.773190 0.000000 6.787595 2.833251 6.856199 6.911908 2.229939 3.198265 1.105160 3.173219 2.171598 4.522285 4.492197 5.533834 5.508761 7.916106 7.387308 8.832203 2.990068 2.397495 0.000000 6.830808 2.817235 6.854045 7.386546 2.233219 3.226925 1.104658 3.203512 2.176823 4.559763 4.523152 5.579236 5.544825 8.079339 7.604947 8.931416 2.397842 2.973015 1.772398 0.000000 2.518094 5.785703 4.617014 5.908463 2.961084 2.194637 4.385020 3.451765 4.577369 1.094350 3.944452 2.157473 3.440663 3.928599 5.732254 6.943323 3.075486 3.045435 5.025712 5.063640 0.000000 4.694355 2.939715 2.709710 2.813429 4.605282 3.454552 4.336791 2.177179 2.888216 3.944784 1.094052 3.465721 2.180372 5.152287 2.931718 4.153553 5.293256 5.324918 4.927457 4.949432 5.038471 0.000000 2.136333 7.298287 2.814930 3.570680 6.382016 4.973537 7.244373 5.123379 6.550188 3.927569 4.324364 2.744206 3.053337 1.105423 3.192600 3.932720 6.913401 6.511928 7.742726 8.125880 4.259032 4.941024 0.000000 2.136448 7.625327 2.449373 4.146383 6.841352 5.369349 7.696776 5.455347 6.921497 4.281003 4.513288 2.939355 3.124823 1.101310 3.240094 3.515057 7.163475 7.205352 8.398005 8.408181 4.633246 5.059175 1.809279 0.000000 2.046997 8.469746 3.920384 5.260099 6.957048 5.644330 8.066800 6.111398 7.582552 4.336793 5.482036 3.334519 4.111709 1.100646 4.648908 5.110613 7.241311 7.072537 8.671541 8.847503 4.289739 6.231326 1.805705 1.808610 0.000000 5.392367 7.879517 3.192496 2.773633 8.728490 7.243579 8.994447 6.590769 7.732383 6.728133 5.230718 5.378634 4.483712 4.393609 2.148129 1.103262 9.358010 9.158877 9.503658 9.751708 7.482347 4.997879 3.950959 3.792102 5.166511 0.000000 5.895500 7.030197 3.100055 2.838181 8.471589 7.046743 8.497017 6.142053 7.095189 6.799332 4.735668 5.549733 4.351111 5.256528 2.142563 1.104597 9.061785 9.076002 9.070708 9.115238 7.701231 4.210678 4.982425 4.547478 6.188474 1.776484 0.000000 4.710945 7.491161 2.421096 3.337954 8.159607 6.655638 8.495130 6.064040 7.268532 6.090739 4.704827 4.718909 3.852520 3.936715 2.171136 1.098977 8.610640 8.744118 9.184688 9.114120 6.835673 4.565008 3.948131 3.032610 4.761098 1.807590 1.795974 0.000000 C12H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:16,14,5,7,10,11,15,6,8,9,12,13,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OO1OO1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s6;s8;s1s10;s3s11s12;s1;s3s4;s15;s5;s5;s7;s7;s10;s11;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8577767 0.3515426 0.2606947 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= 7260 NPrTT= 37500 LenC2= 6579 LenP2D= 22019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.29D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.086076435871 -763.806163080661 0.279913355210 -764.232795672704 -0.426632592043 -764.369015544004 -0.136219871300 -764.404126575484 -0.035111031480 -764.410624540916 -0.006497965432 -764.411077165965 -0.000452625050 -764.411203136502 -0.000125970537 -764.411230508081 -0.000027371580 -764.411232977230 -0.000002469149 -764.411290093021 -0.000057115790 -764.411290237241 -0.000000144220 -764.411290306308 -0.000000069067 -764.411290400594 -0.000000094286 -764.411290416171 -0.000000015577 -764.411290416796 -0.000000000625 -764.411290416921 -0.000000000126 -764.411290416927 -0.000000000005 -764.411290416947 -0.000000000020 -764.411290417 19 7.608551857007e+02 -3.908466377429e+03 1.322025477369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 4.12D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.23D+02 1.86D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 6.33D-01 5.90D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.91D-04 2.09D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 4.55D-08 2.85D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 7.50D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.55D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.886 -9.291 156.160 3.584 1.279 81.634 346.086 -47.589 341.540 13.563 -5.956 148.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.200S 2018-02-13T14:54:09.000+01:00 -18.82860 -18.80749 -18.78086 -18.74536 -10.05143 -9.99102 -9.98353 -9.98113 -9.95844 -9.93142 -9.92687 -9.92444 -9.91849 -9.91567 -9.91565 -9.90658 -1.02826 -0.98230 -0.95654 -0.93914 -0.80735 -0.75179 -0.71439 -0.70150 -0.66958 -0.64933 -0.60933 -0.59415 -0.55585 -0.52991 -0.48871 -0.47341 -0.45928 -0.45054 -0.43319 -0.42839 -0.42517 -0.41499 -0.40546 -0.39971 -0.39175 -0.38042 -0.37310 -0.36553 -0.35125 -0.34969 -0.34038 -0.33705 -0.33154 -0.32112 -0.31513 -0.30532 -0.27755 -0.27254 -0.24845 -0.23104 -0.20870 -0.19446 -0.08757 -0.07133 -0.04573 0.00063 0.01959 0.04806 0.08562 0.08758 0.09020 0.09204 0.10045 0.10817 0.11985 0.12855 0.14057 0.14462 0.15166 0.15504 0.15857 0.16176 0.16913 0.18253 0.19097 0.19453 0.20189 0.21631 0.21884 0.22143 0.23756 0.24764 0.25291 0.25537 0.26005 0.26626 0.27312 0.28855 0.29945 0.30495 0.31689 0.32604 0.32812 0.33272 0.33834 0.35256 0.35653 0.37127 0.37465 0.38729 0.39276 0.40223 0.41518 0.42538 0.42716 0.43591 0.44318 0.44937 0.46956 0.47350 0.48654 0.50140 0.52317 0.53092 0.54117 0.55964 0.56466 0.59624 0.62723 0.63549 0.66300 0.67862 0.70641 0.72569 0.74280 0.76592 0.77632 0.80194 0.81269 0.82929 0.83487 0.84072 0.85958 0.87778 0.89892 0.92366 0.94178 0.94555 0.96626 0.99141 1.00787 1.02889 1.04352 1.04694 1.05376 1.08053 1.09538 1.10056 1.11739 1.13730 1.15578 1.16847 1.17385 1.22029 1.24198 1.33119 1.39201 1.47634 1.64073 1.69886 1.72078 1.75643 22.26436 22.35044 22.48741 22.50757 22.56807 22.58121 22.58397 22.59529 22.66991 22.68576 22.70966 22.78976 41.50548 41.51998 41.54321 41.56193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.266140 -0.204726 -0.312875 -0.189951 -0.532209 0.357427 -0.523546 0.180383 -0.008806 -0.520020 -0.468204 0.195802 0.280666 -0.506501 0.245592 -0.750001 0.241727 0.241459 0.254031 0.252553 0.270814 0.290388 0.225677 0.243152 0.237976 0.250599 0.257832 0.256901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.266140 -0.204726 -0.312875 -0.189951 -0.049024 0.357427 -0.016962 0.180383 -0.008806 -0.249206 -0.177815 0.195802 0.280666 0.200304 0.245592 0.015331 0.00000 -1.21564093e+00 1.49127495e+00 -2.12300815e-01 2.09885729e+02 -9.29070894e+00 1.56160467e+02 3.58357447e+00 1.27937566e+00 8.16342963e+01 -69.9125 -9.3697 0.0004 0.0006 0.0007 1.8632 4.6235 22.8866 43.8842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -69.8651 22.6166 43.8682 61.5968 74.4147 82.2767 98.6027 170.8974 180.0172 207.3928 234.9404 254.9936 299.4810 333.9850 354.8503 370.7292 446.7999 470.8196 513.0947 522.4611 562.4644 593.9526 602.4463 623.0193 644.6772 692.0742 712.4764 737.8468 776.7547 822.2195 834.3080 885.6763 907.1368 931.0616 992.9409 996.7635 1000.7929 1012.0823 1042.6020 1096.5590 1109.3210 1136.6653 1138.7086 1144.8981 1157.1641 1175.1499 1201.0497 1225.8568 1252.7040 1271.2789 1295.7755 1382.7824 1387.2042 1406.4877 1431.8031 1447.4034 1452.6642 1456.1698 1457.3642 1461.9597 1470.4659 1478.5119 1585.0208 1612.0050 1635.6051 1677.0681 2988.6297 2998.3374 3008.8918 3018.1023 3044.9577 3075.8026 3096.6016 3098.5302 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