Gaussian 09 GINC-KIMIK2022 CBGUSER 000171796 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.07256099999984 0 1 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2134.inp" -scrdir="/scratch/" chk=000171796.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171796 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 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 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 R30 1 1 1 1 2 3 4 5 5 7 8 9 10 10 10 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 2 3 4 6 11 17 18 16 24 9 9 12 12 13 16 13 14 15 19 15 20 21 22 23 25 26 27 28 29 30 1.6155 1.6208 1.6218 1.5028 1.3687 1.417 1.4172 1.4212 0.9725 1.2537 1.2536 1.4224 1.3949 1.3949 1.4947 1.3913 1.3912 1.3947 1.0859 1.3949 1.0837 1.0871 1.0942 1.0942 1.0927 1.0927 1.0931 1.0924 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 16 7 7 8 12 12 13 2 2 13 9 9 10 10 10 11 11 11 15 12 12 14 5 5 5 10 10 22 3 3 3 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 6 4 6 6 11 17 18 24 8 12 12 13 16 16 13 14 14 10 15 15 11 19 19 15 20 20 14 21 21 10 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 104.1247 103.4318 115.0086 104.029 115.2837 113.5661 125.0144 118.4134 120.0469 107.1863 122.2202 118.8846 118.8952 120.0077 121.3314 118.6609 119.7526 119.7165 120.5309 120.9602 119.0375 120.0023 119.7223 122.7838 117.4939 119.7341 122.8966 117.3689 120.0027 122.2053 117.7919 109.2774 105.8945 105.8829 111.4468 111.4408 112.5453 108.6956 110.4744 109.762 109.033 109.0389 109.8063 110.7067 109.9917 108.5721 109.8663 108.8277 108.8329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 24 24 24 7 7 8 8 13 13 16 16 12 12 16 16 12 12 12 13 13 13 2 2 14 14 2 2 13 13 9 9 10 10 11 11 20 20 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 3 3 3 4 4 4 11 11 17 17 17 18 18 18 16 16 16 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 17 17 17 18 18 18 13 14 25 26 27 28 29 30 10 22 23 10 15 10 15 9 15 9 15 11 19 11 19 5 22 23 5 22 23 10 19 10 19 15 20 15 20 14 21 14 21 12 21 12 21 -67.1207 -175.6082 59.9907 -173.0558 -65.0104 60.004 54.6604 -53.8987 179.9957 179.9835 0.0065 179.2429 59.6494 -61.5802 57.5523 -64.0559 176.9567 179.9983 59.8429 -59.86 -179.9625 -0.0025 0.0253 179.9853 179.9589 -0.0007 -0.0043 -179.9639 0.002 -179.9886 179.9661 -0.0244 179.9631 -63.3499 63.294 -0.0006 116.6864 -116.6697 -179.9858 0.0053 -0.0089 179.9822 179.9914 0.2353 0.0145 -179.7415 -179.9541 -0.0302 0.0063 179.9303 -0.0131 -179.9404 179.7562 -0.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8038 LenP2D= 25720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00307 0.00489 0.00986 0.01400 0.01452 0.01613 0.01669 0.01878 0.01953 0.02157 0.02167 0.02179 0.02188 0.02197 0.02403 0.02466 0.02558 0.06770 0.07589 0.10175 0.10267 0.10301 0.10865 0.10927 0.11641 0.12153 0.13641 0.13741 0.13845 0.14710 0.15787 0.15905 0.15987 0.15996 0.16012 0.16041 0.16107 0.16155 0.16274 0.17372 0.20359 0.21207 0.21675 0.22967 0.23569 0.23748 0.24670 0.25005 0.25165 0.26031 0.27566 0.28085 0.34236 0.34419 0.34459 0.34466 0.34489 0.34507 0.34522 0.34802 0.34990 0.35170 0.35703 0.36138 0.36191 0.38165 0.40868 0.42157 0.42907 0.43081 0.43684 0.45433 0.46378 0.46564 0.47215 0.48177 0.50224 0.52560 0.52821 0.69820 0.76311 0.81810 0.81886 RFO step: Lambda=-4.23649067D-08. 1 2 0.00139706 0.00000093 0.00000041 0.00000001 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 R30 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 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 3.29947 3.26578 3.21718 2.98958 2.66761 2.81232 2.81371 2.77365 1.86734 2.44244 2.45391 2.78620 2.70011 2.66570 2.87370 2.66236 2.67732 2.67683 2.06183 2.64945 2.06799 2.06502 2.09468 2.09460 2.07783 2.08582 2.08540 2.08603 2.08237 2.07762 1.71725 1.72116 2.08506 1.87838 2.02606 1.99329 2.16956 2.06362 2.10520 1.90244 2.14625 2.07138 2.06556 2.04450 2.17290 2.06576 2.01295 2.14487 2.12445 2.12586 2.03418 2.12314 2.11068 2.07138 2.10111 2.05943 2.11322 2.11042 2.10406 2.06581 2.11328 1.88230 1.94453 1.94355 1.91432 1.91651 1.86282 1.82115 1.92557 1.93342 1.92736 1.93181 1.92252 1.92999 1.91958 1.81464 1.92977 1.93140 1.93562 -1.38157 2.99254 0.82504 2.70514 -1.80003 0.45817 0.85999 -0.91522 3.09137 2.68589 -0.50107 -2.87135 1.34159 -0.79194 0.98740 -1.14890 3.06091 3.12257 1.02084 -1.05677 -3.12372 0.02163 0.01744 -3.12040 3.13579 -0.00974 0.00152 3.13917 0.00605 -3.13139 3.14079 0.00335 3.12925 -1.03332 1.00852 -0.00494 2.11567 -2.12567 3.10285 -0.04296 0.00605 -3.13977 -3.10783 0.01747 -0.01444 3.11086 3.13919 0.00757 0.00134 -3.13028 0.01065 -3.14119 -3.11467 0.01667 -0.00009 0.00005 0.00007 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00010 0.00014 0.00009 -0.00007 -0.00011 -0.00004 -0.00017 -0.00002 -0.00009 -0.00001 0.00010 -0.00010 0.00009 0.00000 -0.00007 0.00008 0.00006 0.00000 -0.00006 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00008 -0.00006 -0.00002 -0.00004 -0.00002 -0.00014 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00015 -0.00013 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00008 0.00003 -0.00011 0.00008 -0.00003 -0.00004 0.00007 0.00008 0.00006 0.00004 -0.00002 -0.00003 -0.00013 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00005 -0.00003 0.00078 0.00070 0.00069 -0.00076 -0.00073 -0.00073 -0.00051 -0.00050 -0.00047 -0.00135 -0.00147 0.00063 0.00064 0.00062 0.00042 0.00037 0.00038 -0.00038 -0.00044 -0.00035 0.00006 0.00011 0.00002 0.00007 0.00003 -0.00003 0.00017 0.00011 0.00004 0.00010 -0.00009 -0.00003 -0.00048 -0.00036 -0.00055 -0.00033 -0.00022 -0.00041 -0.00015 -0.00021 -0.00002 -0.00008 0.00011 0.00003 -0.00002 -0.00010 -0.00006 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00012 0.00009 -0.00011 0.00006 0.00007 -0.00003 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00050 0.00049 0.00049 0.00034 0.00039 0.00035 -0.00030 -0.00032 -0.00028 -0.00035 -0.00026 -0.00013 -0.00012 -0.00013 0.00021 0.00020 0.00020 -0.00012 -0.00008 -0.00011 0.00005 0.00010 0.00000 0.00005 0.00014 0.00009 0.00006 0.00001 -0.00007 -0.00002 0.00000 0.00005 0.00032 0.00030 0.00028 0.00024 0.00022 0.00021 0.00009 0.00004 0.00001 -0.00005 -0.00005 -0.00005 0.00005 0.00005 -0.00009 -0.00006 -0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00006 -0.00028 0.00015 0.00021 0.00006 -0.00004 -0.00011 0.00001 -0.00018 -0.00002 -0.00009 0.00000 0.00010 -0.00009 0.00009 0.00003 -0.00007 0.00007 0.00005 0.00000 -0.00005 0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00008 0.00003 0.00008 -0.00007 -0.00005 -0.00007 -0.00005 -0.00016 0.00009 0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00017 -0.00018 0.00000 0.00003 -0.00007 0.00004 -0.00001 -0.00008 0.00009 0.00002 -0.00009 0.00007 -0.00004 -0.00002 0.00006 0.00008 0.00005 0.00007 -0.00005 -0.00004 -0.00012 0.00005 0.00005 0.00004 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00129 0.00120 0.00118 -0.00042 -0.00034 -0.00038 -0.00081 -0.00081 -0.00075 -0.00170 -0.00174 0.00050 0.00052 0.00049 0.00062 0.00058 0.00057 -0.00050 -0.00053 -0.00046 0.00011 0.00021 0.00002 0.00012 0.00016 0.00006 0.00023 0.00012 -0.00003 0.00009 -0.00009 0.00003 -0.00015 -0.00007 -0.00027 -0.00009 0.00000 -0.00020 -0.00006 -0.00017 -0.00002 -0.00013 0.00006 -0.00002 0.00003 -0.00005 -0.00015 -0.00010 -0.00005 0.00001 0.00000 -0.00005 0.00008 0.00003 3.29918 3.26594 3.21739 2.98964 2.66757 2.81221 2.81371 2.77347 1.86732 2.44235 2.45391 2.78630 2.70002 2.66579 2.87374 2.66229 2.67739 2.67688 2.06183 2.64940 2.06802 2.06502 2.09471 2.09462 2.07784 2.08583 2.08541 2.08604 2.08237 2.07763 1.71721 1.72124 2.08508 1.87845 2.02600 1.99324 2.16949 2.06357 2.10504 1.90253 2.14631 2.07136 2.06552 2.04449 2.17295 2.06572 2.01312 2.14469 2.12445 2.12588 2.03411 2.12318 2.11067 2.07130 2.10121 2.05945 2.11313 2.11049 2.10402 2.06579 2.11334 1.88238 1.94459 1.94362 1.91427 1.91646 1.86270 1.82120 1.92561 1.93346 1.92730 1.93177 1.92250 1.92998 1.91963 1.81462 1.92978 1.93137 1.93561 -1.38028 2.99373 0.82622 2.70472 -1.80037 0.45778 0.85917 -0.91604 3.09062 2.68419 -0.50281 -2.87085 1.34211 -0.79145 0.98802 -1.14833 3.06148 3.12207 1.02031 -1.05723 -3.12361 0.02184 0.01746 -3.12028 3.13596 -0.00969 0.00174 3.13929 0.00602 -3.13131 3.14070 0.00337 3.12910 -1.03339 1.00826 -0.00503 2.11567 -2.12587 3.10280 -0.04313 0.00603 -3.13990 -3.10776 0.01745 -0.01441 3.11080 3.13904 0.00748 0.00130 -3.13027 0.01065 -3.14124 -3.11459 0.01670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.006397 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.588027e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 5 5 7 8 9 10 10 10 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 2 3 4 6 11 17 18 16 24 9 9 12 12 13 16 13 14 15 19 15 20 21 22 23 25 26 27 28 29 30 1.746 1.7282 1.7025 1.582 1.4116 1.4882 1.489 1.4678 0.9882 1.2925 1.2986 1.4744 1.4288 1.4106 1.5207 1.4089 1.4168 1.4165 1.0911 1.402 1.0943 1.0928 1.1085 1.1084 1.0995 1.1038 1.1035 1.1039 1.1019 1.0994 -DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 16 7 7 8 12 12 13 2 2 13 9 9 10 10 10 11 11 11 15 12 12 14 5 5 5 10 10 22 3 3 3 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 6 4 6 6 11 17 18 24 8 12 12 13 16 16 13 14 14 10 15 15 11 19 19 15 20 20 14 21 21 10 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 98.3912 98.6152 119.465 107.623 116.085 114.2069 124.3067 118.2368 120.6192 109.0017 122.971 118.6812 118.3478 117.1413 124.4983 118.3591 115.3336 122.8919 121.722 121.8026 116.5501 121.647 120.9333 118.6813 120.385 117.9968 121.0786 120.9179 120.5536 118.362 121.0819 107.8481 111.4135 111.3572 109.6822 109.8078 106.7319 104.3443 110.3268 110.7768 110.4293 110.6847 110.1524 110.5804 109.9837 103.9712 110.5674 110.6611 110.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 24 24 24 7 7 8 8 13 13 16 16 12 12 16 16 12 12 12 13 13 13 2 2 14 14 2 2 13 13 9 9 10 10 11 11 20 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 2 2 2 3 3 3 4 4 4 11 11 17 17 17 18 18 18 16 16 16 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 11 11 17 17 17 18 18 18 13 14 25 26 27 28 29 30 10 22 23 10 15 10 15 9 15 9 15 11 19 11 19 5 22 23 5 22 23 10 19 10 19 15 20 15 20 14 21 14 21 12 21 12 -79.158 171.4597 47.2711 154.9933 -103.1342 26.251 49.2736 -52.4384 177.1224 153.8899 -28.7094 -164.5164 76.8674 -45.3748 56.574 -65.8272 175.3771 178.9101 58.4896 -60.5486 -178.9759 1.239 0.9992 -178.7859 179.6676 -0.5582 0.0868 179.861 0.3466 -179.4155 179.954 0.1919 179.2929 -59.2049 57.7842 -0.2832 121.2191 -121.7919 177.7804 -2.4615 0.3464 -179.8955 -178.0653 1.001 -0.8274 178.2389 179.8625 0.4338 0.077 -179.3516 0.6102 -179.9769 -178.4577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615459 0.000000 1.620850 2.552415 0.000000 1.621795 2.541081 2.555745 0.000000 6.417079 4.810652 6.938101 7.104125 0.000000 1.502818 2.630750 2.639378 2.614870 7.124852 0.000000 7.089334 6.263288 7.018342 8.601413 5.549926 7.080137 0.000000 7.513089 6.287957 7.641070 8.813562 3.895967 7.765384 2.195244 0.000000 6.628382 5.573278 6.689667 8.036184 4.300378 6.785971 1.253656 1.253618 0.000000 5.059176 3.658955 5.407159 6.196822 2.378352 5.547266 3.577649 2.747484 2.451559 0.000000 2.649638 1.368738 3.190115 3.871167 4.025018 3.286713 4.923384 4.944264 4.204559 2.409541 0.000000 5.247223 4.151053 5.400367 6.623499 3.694294 5.498989 2.305975 2.306069 1.422377 1.394866 2.782314 0.000000 3.914384 2.387282 4.441797 4.891847 2.635559 4.586861 4.722035 4.141140 3.724225 1.394931 1.391273 2.416129 0.000000 2.987507 2.386799 3.173887 4.516697 4.921298 3.199830 4.102179 4.720781 3.708497 2.789649 1.391220 2.415872 2.416129 0.000000 4.381713 3.658715 4.425322 5.905249 4.788316 4.469162 2.707624 3.561662 2.427741 2.415820 2.409630 1.394651 2.789867 1.394919 0.000000 6.383728 4.872865 6.765146 7.359249 1.421205 6.931343 4.157914 2.495435 2.904378 1.494695 3.768073 2.519524 2.485956 4.284081 3.795598 0.000000 2.611671 3.887991 1.417015 3.098196 8.352718 3.214370 8.061678 8.892640 7.876465 6.778830 4.574483 6.653958 5.853043 4.382587 5.559170 8.156868 0.000000 2.634487 3.011648 3.021000 1.417240 6.997853 3.921777 9.093500 9.086729 8.423615 6.419199 4.302705 7.018366 5.079676 5.148194 6.473606 7.425984 3.579060 0.000000 4.197123 2.581675 4.855529 4.834369 2.273286 5.022414 5.707193 4.843424 4.629389 2.183022 2.123654 3.418096 1.085949 3.380724 3.874901 2.729096 6.262725 4.822042 0.000000 2.627228 2.672896 2.648396 4.244990 5.979579 2.581532 4.715456 5.652903 4.550596 3.872547 2.178922 3.379416 3.415087 1.083728 2.123721 5.367182 3.635139 5.046477 4.292587 0.000000 4.959713 4.515703 4.837849 6.552674 5.791888 4.840117 2.432194 3.931116 2.684002 3.415296 3.380090 2.177785 3.876348 2.131090 1.087061 4.693598 5.776878 7.210637 4.960811 2.399985 0.000000 7.000912 5.527736 7.517737 8.016725 2.017158 7.360005 4.134164 2.324959 2.939560 2.151149 4.402807 2.869347 3.198182 4.800047 4.175921 1.094218 8.899789 8.206974 3.457291 5.860600 4.971555 0.000000 7.000174 5.527233 7.157712 7.988585 2.017028 7.645277 4.132988 2.324226 2.938697 2.151097 4.402375 2.868902 3.198038 4.799353 4.175259 1.094247 8.516162 7.939483 3.457311 5.858561 4.970400 1.820123 0.000000 7.377995 5.767577 7.889614 8.014318 0.972452 8.084005 6.056965 4.166359 4.807402 3.213107 4.996093 4.431757 3.605675 5.857627 5.624309 1.944793 9.301723 7.848490 3.206453 6.924739 6.584356 2.240803 2.240754 0.000000 3.535347 4.589634 2.048075 4.040990 8.718039 4.204197 8.151923 9.050269 8.035066 7.110039 5.102739 6.905461 6.301707 4.809722 5.829054 8.457133 1.092717 4.262726 6.753612 4.102307 5.960360 9.259368 8.684044 9.642676 0.000000 2.865782 4.215383 2.070024 2.735397 8.794623 3.558303 9.016708 9.710960 8.747387 7.435334 5.145843 7.465001 6.374405 5.183126 6.443495 8.757275 1.092658 3.079097 6.623137 4.508533 6.750662 9.517493 9.156087 9.731913 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5.037102 4.574667 3.632665 5.973548 5.764459 2.018717 8.610795 7.396109 3.123673 7.033344 6.708984 2.396758 2.408333 0.000000 3.636796 4.578330 2.057808 4.624013 7.687825 4.180634 8.252820 8.715386 7.895457 6.631185 4.979549 6.740291 5.771602 5.163816 6.078861 7.710515 1.099538 5.058084 6.003367 4.959913 6.559017 8.690599 7.788815 8.521644 0.000000 3.147289 4.600323 2.138764 3.660202 8.528988 3.540770 9.243596 9.803995 8.903908 7.481969 5.398876 7.621072 6.410309 5.625233 6.792120 8.661371 1.103767 4.306941 6.576936 5.180915 7.271166 9.569312 8.934889 9.407349 1.809565 0.000000 2.907073 4.206399 2.144236 4.145369 8.051901 2.772991 7.751235 8.596799 7.583310 6.570755 4.589665 6.412990 5.720815 4.407477 5.429812 7.883780 1.103544 5.079796 6.174603 3.855780 5.737279 8.727297 8.099161 8.978186 1.812179 1.809806 0.000000 3.012721 3.350269 2.872994 2.142677 6.621648 4.473128 9.507946 9.312985 8.732544 6.510913 4.629079 7.284838 5.133299 5.688085 6.937976 7.320882 3.927979 1.103881 4.698132 5.730338 7.825755 8.154744 7.887771 7.373092 4.393800 3.801300 4.775999 0.000000 3.073071 2.667194 3.692376 2.133707 5.727439 4.475189 8.879003 8.551443 8.031749 5.711590 3.946281 6.580741 4.312145 5.142905 6.346296 6.468212 5.029363 1.101942 3.793392 5.322106 7.297510 7.131084 7.235391 6.479924 5.602694 5.119649 5.640673 1.813148 0.000000 3.643226 4.025223 4.214872 2.053331 7.522916 4.809779 10.388837 10.252198 9.640866 7.420481 5.421695 8.170311 6.010855 6.425814 7.744248 8.253161 5.192838 1.099428 5.572303 6.345108 8.599140 8.928719 8.986110 8.259823 5.881360 4.891742 5.855383 1.812107 1.813149 0.000000 0.6675058 0.1835491 0.1588978 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= 203 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7992 LenP2D= 25298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1270.73775795800 -1270.82266174694 -0.084903788936 -1270.79280770755 0.029854039386 -1269.04396536877 1.748842338786 -1271.17521209490 -2.131246726131 -1270.40784076456 0.767371330336 -1271.21249528081 -0.804654516246 -1271.30910445114 -0.096609170335 -1271.35562048250 -0.046516031361 -1271.36598258346 -0.010362100953 -1271.36684135727 -0.000858773813 -1271.36692189936 -0.000080542085 -1271.36693282554 -0.000010926189 -1271.36682723780 0.000105587748 -1271.36682582849 0.000001409302 -1271.36682796303 -0.000002134531 -1271.36682793219 0.000000030834 -1271.36682800444 -0.000000072247 -1271.36682803206 -0.000000027626 -1271.36682803401 -0.000000001943 -1271.36682803407 -0.000000000062 -1271.36682803409 -0.000000000019 -1271.36682803 22 1.268296775758e+03 -6.070128316040e+03 1.991250675116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 983040000 MDV= 727989684 LenX= 727989684 LenY= 727944299 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44111273e+00 -1.13980851e+00 -1.62028807e+00 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 15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016853909 0.001118207 0.012001159 -0.022272503 -0.049301426 -0.013655084 -0.027907180 0.002288242 -0.047179709 0.029577410 -0.013693573 0.023002906 0.029444746 -0.027283482 0.001569213 0.003317816 0.046866036 0.063862647 -0.003594104 0.052937501 0.001252531 -0.042423947 -0.034855853 -0.004981763 0.011213159 0.004940197 0.001279965 -0.007305409 -0.019521505 -0.001126529 -0.014425250 0.008326687 -0.000910895 0.018614822 0.002305987 0.001861927 0.011383509 -0.008608061 0.000944989 -0.009764302 0.020724534 -0.000806814 0.012387220 0.012560142 0.001368727 -0.004736345 -0.006744813 -0.000671492 0.020516476 0.020997453 -0.008196558 0.005944718 -0.023806143 -0.019739395 -0.006557571 -0.005322252 -0.000563641 0.005770363 0.002309046 0.001416735 -0.006425155 0.002427140 -0.000375378 -0.010895405 0.012423505 0.001335199 -0.010619105 0.012562035 -0.002456826 -0.006470532 -0.013384438 -0.000893704 -0.003254521 0.000337840 -0.004549038 0.009319705 -0.002533765 0.000501340 0.003450083 0.006726508 0.004836220 -0.000179427 0.002066870 -0.009832528 -0.005469031 -0.006046797 -0.002890233 0.004505851 -0.000815823 0.003596029 0.063862647 0.017480583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1271.41939098116 -1271.41939901313 -0.000008031970 -1271.41939841870 0.000000594439 -1271.41939911608 -0.000000697389 -1271.41939910007 0.000000016013 -1271.41939913316 -0.000000033092 -1271.41939913689 -0.000000003725 -1271.41939913708 -0.000000000195 -1271.41939913710 -0.000000000018 -1271.41939914 9 1.266250029383e+03 -5.968099394068e+03 1.942051656455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 983040000 MDV= 727989684 LenX= 727989684 LenY= 727944299 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V -76.545640 -18.832529 -18.820005 -18.819603 -18.798136 -18.797161 -18.779325 -18.776845 -14.210112 -10.005296 -9.978743 -9.970431 -9.968865 -9.968498 -9.959051 -9.941606 -9.934879 -9.928225 -6.514320 -4.731021 -4.730408 -4.730025 -1.106732 -1.017757 -0.972464 -0.956805 -0.950648 -0.947247 -0.910042 -0.822199 -0.745489 -0.727591 -0.685296 -0.660196 -0.654273 -0.628113 -0.586823 -0.569663 -0.535520 -0.498766 -0.491131 -0.487902 -0.482459 -0.469005 -0.452555 -0.437570 -0.428214 -0.424840 -0.420404 -0.418996 -0.414846 -0.412763 -0.405238 -0.399659 -0.388455 -0.383803 -0.353119 -0.338952 -0.330782 -0.322848 -0.314268 -0.305305 -0.285897 -0.276920 -0.269572 -0.268103 -0.266107 -0.256038 -0.255035 -0.243407 -0.235941 -0.234132 -0.135798 -0.088849 -0.064896 -0.046358 -0.015688 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74228 1.22727 0.95456 1.02639 1.05336 0.22028 1.82763 1.83078 1.82937 0.16607 0.16450 0.16549 0.53022 0.57643 0.55301 0.32861 0.16254 0.24024 1.13235 0.85938 0.93419 0.95316 0.97047 1.16911 1.28656 0.26629 0.45611 0.51711 1.13246 0.85934 0.94263 0.94886 1.24646 1.13182 1.01209 0.48911 0.38265 0.35519 1.13245 0.85934 0.94259 0.95125 1.17015 1.00199 1.22544 0.45927 0.26999 0.47927 1.13233 0.85952 0.94233 0.91484 1.12888 0.99876 1.31383 0.42862 0.25845 0.50907 1.13275 0.85900 0.96944 1.01523 1.18291 1.00408 1.11997 0.48632 0.37847 0.44354 1.13276 0.85883 0.99045 0.93038 1.34985 0.89426 1.04393 0.44254 0.20687 0.36132 1.13275 0.85885 0.98796 0.93465 1.11384 1.13981 1.03782 0.32350 0.33026 0.36729 1.15967 0.83046 0.89338 0.65315 0.99593 0.95040 0.96140 0.17089 0.08017 0.28548 1.17442 0.81390 0.76267 0.38827 0.92048 0.88627 0.76872 -0.05303 -0.13204 0.15968 1.17450 0.81394 0.77984 0.30653 0.75805 0.93346 0.82044 -0.06091 -0.07193 0.13314 1.17434 0.81391 0.75728 0.42678 0.78582 0.91931 0.87922 -0.04029 -0.09946 0.17781 1.17432 0.81398 0.74809 0.60271 0.89646 0.94855 0.79226 0.08718 0.21958 0.21076 1.17432 0.81408 0.74845 0.56974 0.93766 0.89873 0.80235 0.08533 0.08060 0.22182 1.17438 0.81400 0.75568 0.57109 0.91285 0.93728 0.76244 0.07555 0.14625 0.20276 1.17438 0.81415 0.74397 0.65244 0.88444 0.76041 0.95236 0.12317 0.08981 0.20772 1.17439 0.81440 0.75168 0.67956 0.91492 0.77691 0.92849 0.16167 0.10173 0.18032 1.17439 0.81434 0.75276 0.68148 0.99145 0.70592 0.92206 0.20234 0.07007 0.16236 0.50259 0.16729 0.50478 0.19630 0.50530 0.20526 0.50733 0.25284 0.50748 0.25341 0.48614 0.14887 0.51070 0.24063 0.51227 0.25035 0.50867 0.23640 0.51068 0.24819 0.51007 0.23279 0.51054 0.24338 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 29 30 P O O O O O O O N C C C C C C C C C H H H H H H H H H H H H 1.400957 -0.544734 -0.500603 -0.491738 -0.486625 -0.591690 -0.211191 -0.226727 0.019079 0.310654 0.412939 0.205283 -0.493899 -0.333096 -0.352287 -0.402849 -0.484078 -0.477163 0.330124 0.298927 0.289438 0.239830 0.239116 0.364997 0.248676 0.237373 0.254936 0.241134 0.257137 0.246079 0.00000 1.34747270e+00 -1.43232974e+00 -1.46232894e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4249 -3.6406 -3.7169 6.2289 -118.6719 -102.7186 -112.0634 9.8374 -10.4519 -3.3812 -7.5206 8.4327 -0.9121 9.8374 -10.4519 -3.3812 34.0971 -62.4321 -21.2895 -18.9834 -110.7080 -82.3070 -45.4860 -1.5823 -27.7765 -31.6301 -6596.3475 -1356.3072 -535.5443 212.5107 -175.4193 133.7866 -55.2064 -3.9996 -106.5071 -1129.3675 -1105.9326 -317.0474 -99.6280 24.7103 48.5735 0 -1271.4193991 8.745E-9 2.51E-5 -5.5913803,6.2694989,-0.6781186,7.3138503,-7.7706955,-2.5138148 C01 [X(C9H12N1O7P1)] 1.3474727 -1.4323297 -1.4623289 @ -0.000126045 -0.000029787 0.000032059 0.000073602 0.000070470 0.000011244 -0.000005041 0.000019063 -0.000062532 0.000069221 -0.000021808 0.000024141 -0.000025687 0.000021048 0.000003999 0.000002181 0.000002229 0.000003363 0.000011015 -0.000029881 -0.000007089 -0.000000429 -0.000003257 -0.000007494 -0.000031183 0.000039993 0.000032589 -0.000016010 0.000031132 0.000008937 -0.000008558 -0.000031714 -0.000022389 0.000017776 -0.000034870 -0.000012570 0.000031621 0.000006290 0.000005250 -0.000010434 0.000011422 0.000004980 0.000010030 0.000006162 0.000001497 0.000031082 -0.000053843 -0.000020837 -0.000010592 -0.000018004 0.000021337 -0.000015463 -0.000012254 -0.000011804 -0.000005590 -0.000000890 -0.000003980 0.000006174 -0.000000358 0.000007181 -0.000000888 -0.000000845 0.000004152 -0.000007182 0.000001573 0.000000507 -0.000004419 0.000003968 0.000001235 0.000005993 -0.000000006 -0.000002339 -0.000000540 0.000005895 -0.000002814 0.000005066 0.000006278 -0.000001747 -0.000001404 0.000007075 0.000002398 0.000002532 0.000005032 -0.000005633 -0.000000463 -0.000001215 -0.000003099 0.000003635 0.000001101 -0.000000541 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000171796 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H12NO7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.07256099999984 0 1 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24364.inp" -scrdir="/scratch/" chk=000171796-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 000171796 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 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 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| 0.000177 0.000042 0.156144 0.031664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.811709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.3783417477 212 492 212 72 72 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 30 30 30 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 0 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746001 0.000000 1.728177 2.629788 0.000000 1.702460 2.614850 2.768836 0.000000 6.406879 4.750779 6.418911 7.039226 0.000000 1.582020 2.875539 2.809571 2.758597 7.458273 0.000000 7.338990 6.366260 7.572638 8.809230 5.774281 7.218469 0.000000 7.765057 6.414113 7.876859 9.023808 4.127903 8.085288 2.276737 0.000000 6.863752 5.669653 7.059146 8.228409 4.492992 7.010982 1.292482 1.298555 0.000000 5.211912 3.697829 5.407955 6.304686 2.415578 5.855762 3.690941 2.844937 2.536890 0.000000 2.796355 1.411641 3.367223 3.987023 4.049099 3.478287 4.972826 5.045641 4.260107 2.453152 0.000000 5.436296 4.195910 5.701900 6.763632 3.788948 5.704344 2.381912 2.382909 1.474394 1.428836 2.787379 0.000000 3.998895 2.383189 4.285992 4.951304 2.645199 4.865874 4.804346 4.250215 3.796112 1.410630 1.408861 2.422888 0.000000 3.240927 2.484389 3.865018 4.706368 5.008219 3.266851 4.133036 4.825504 3.762502 2.878933 1.416777 2.447724 2.468031 0.000000 4.624307 3.734298 5.049944 6.091037 4.885233 4.577684 2.731231 3.637060 2.459146 2.484348 2.416161 1.416517 2.816030 1.402030 0.000000 6.499348 4.895516 6.563095 7.422545 1.467753 7.291924 4.358146 2.670068 3.067128 1.520697 3.827391 2.610630 2.517988 4.398547 3.904952 0.000000 2.763150 4.003475 1.488215 3.742658 7.720835 3.190619 8.196710 8.767133 7.865052 6.544624 4.580966 6.621285 5.570395 4.731357 5.815088 7.742206 0.000000 2.774441 3.024380 3.268949 1.488951 6.615141 4.133519 9.376798 9.236940 8.620470 6.408371 4.407453 7.150352 4.998693 5.450644 6.748627 7.278606 4.412187 0.000000 4.251892 2.586929 4.446525 4.878872 2.183441 5.375932 5.783132 4.926853 4.686484 2.158159 2.174936 3.413917 1.091071 3.453607 3.907058 2.683784 5.838541 4.603566 0.000000 2.913968 2.759524 3.728872 4.440326 6.059086 2.453102 4.777060 5.784332 4.635804 3.973010 2.192153 3.444559 3.460019 1.094336 2.177138 5.492336 4.367696 5.444001 4.358043 0.000000 5.300277 4.650301 5.734084 6.831814 5.872900 4.955895 2.337938 3.912686 2.619150 3.457489 3.421372 2.161317 3.908155 2.177552 1.092761 4.770026 6.291883 7.627182 4.999221 2.528513 0.000000 7.214470 5.569677 7.461650 8.099488 2.137978 7.893263 4.283243 2.415152 3.037851 2.162553 4.469612 2.919814 3.247723 4.898396 4.252643 1.108455 8.655309 8.001326 3.458772 5.970325 4.999433 0.000000 7.077058 5.590779 6.910203 8.113234 2.137252 7.848331 4.258919 2.409324 3.022232 2.164132 4.473510 2.912892 3.252467 4.902584 4.250233 1.108416 7.963680 7.972252 3.463423 5.982590 4.997420 1.778957 0.000000 7.359592 5.707212 7.318577 7.921802 0.988154 8.440158 6.355915 4.465596 5.063798 3.280274 5.037103 4.574667 3.632665 5.973548 5.764459 2.018716 8.610795 7.396110 3.123674 7.033344 6.708984 2.396757 2.408333 0.000000 3.636796 4.578330 2.057808 4.624013 7.687824 4.180635 8.252820 8.715385 7.895457 6.631186 4.979550 6.740291 5.771602 5.163815 6.078861 7.710515 1.099539 5.058084 6.003367 4.959913 6.559017 8.690599 7.788815 8.521644 0.000000 3.147289 4.600323 2.138764 3.660202 8.528988 3.540770 9.243595 9.803995 8.903908 7.481969 5.398876 7.621072 6.410308 5.625233 6.792120 8.661370 1.103767 4.306941 6.576936 5.180915 7.271166 9.569312 8.934889 9.407350 1.809566 0.000000 2.907073 4.206399 2.144236 4.145370 8.051900 2.772991 7.751234 8.596799 7.583309 6.570756 4.589666 6.412990 5.720815 4.407476 5.429812 7.883780 1.103545 5.079796 6.174603 3.855780 5.737279 8.727297 8.099160 8.978186 1.812179 1.809806 0.000000 3.012721 3.350269 2.872995 2.142678 6.621648 4.473129 9.507946 9.312985 8.732544 6.510914 4.629079 7.284839 5.133300 5.688086 6.937977 7.320883 3.927979 1.103881 4.698133 5.730339 7.825756 8.154745 7.887771 7.373092 4.393801 3.801301 4.776000 0.000000 3.073070 2.667193 3.692376 2.133707 5.727438 4.475189 8.879002 8.551443 8.031748 5.711591 3.946280 6.580740 4.312145 5.142905 6.346296 6.468212 5.029362 1.101942 3.793392 5.322106 7.297510 7.131084 7.235390 6.479924 5.602694 5.119649 5.640673 1.813147 0.000000 3.643226 4.025223 4.214872 2.053331 7.522916 4.809779 10.388836 10.252197 9.640866 7.420482 5.421694 8.170311 6.010855 6.425814 7.744248 8.253161 5.192837 1.099428 5.572303 6.345108 8.599140 8.928719 8.986110 8.259823 5.881360 4.891741 5.855383 1.812107 1.813149 0.000000 C9H12NO7P 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 0 0 265.07256099999984 AuxInfo=1/0/N:17,18,14,15,13,16,10,11,12,9,5,7,8,6,3,4,2,1/E:(1,2)(12,13)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1,18.4/rA:30P4OOOOO1O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s7s8;;s2;s9s10;s10s11;s11;s12s14;s5s10;s3;s4;s13;s14;s15;s16;s16;s5;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6675059 0.1835491 0.1588978 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= 9316 NPrTT= 47384 LenC2= 7992 LenP2D= 25298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1270.77478628817 -1270.83300289039 -0.058216602225 -1270.67033653352 0.162666356874 -1270.36838725040 0.301949283117 -1271.36703124788 -0.998643997479 -1271.29996275362 0.067068494266 -1271.37418163914 -0.074218885526 -1271.41849336340 -0.044311724254 -1271.41903827410 -0.000544910704 -1271.41947788435 -0.000439610247 -1271.41950824482 -0.000030360476 -1271.41942805956 0.000080185257 -1271.41942623033 0.000001829232 -1271.41942823260 -0.000002002263 -1271.41942788718 0.000000345421 -1271.41942866792 -0.000000780747 -1271.41942874638 -0.000000078453 -1271.41942874751 -0.000000001132 -1271.41942874760 -0.000000000095 -1271.41942874761 -0.000000000005 -1271.41942875 20 1.266249820820e+03 -5.968099079051e+03 1.942051487736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735074. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 5.88D+02 1.59D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 5.38D+02 6.99D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 1.49D+00 1.89D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 9.54D-04 3.47D-03. 75 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 1.73D-07 4.95D-05. 14 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 2.33D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 5.78D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.763 7.041 169.489 -8.310 6.904 95.764 418.482 12.312 396.230 -38.338 40.190 164.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780.300S 2017-09-24T14:24:52.000+02:00 -76.54565 -18.83253 -18.82001 -18.81963 -18.79814 -18.79716 -18.77932 -18.77683 -14.21011 -10.00530 -9.97874 -9.97044 -9.96887 -9.96850 -9.95905 -9.94161 -9.93488 -9.92823 -6.51433 -4.73103 -4.73041 -4.73003 -1.10673 -1.01776 -0.97247 -0.95681 -0.95065 -0.94725 -0.91004 -0.82220 -0.74549 -0.72759 -0.68530 -0.66019 -0.65428 -0.62811 -0.58682 -0.56966 -0.53552 -0.49877 -0.49113 -0.48791 -0.48246 -0.46900 -0.45255 -0.43758 -0.42822 -0.42485 -0.42040 -0.41900 -0.41485 -0.41276 -0.40524 -0.39966 -0.38846 -0.38380 -0.35312 -0.33896 -0.33079 -0.32285 -0.31427 -0.30531 -0.28591 -0.27692 -0.26957 -0.26810 -0.26611 -0.25604 -0.25504 -0.24340 -0.23594 -0.23413 -0.13580 -0.08885 -0.06489 -0.04635 -0.01569 -0.00056 0.02299 0.02841 0.05647 0.06308 0.07149 0.08200 0.09239 0.09466 0.10858 0.11639 0.12181 0.13675 0.14547 0.15068 0.15385 0.15823 0.15876 0.16884 0.16958 0.17250 0.19479 0.19512 0.20578 0.20957 0.22515 0.23677 0.23918 0.24487 0.24859 0.25556 0.27394 0.28094 0.28791 0.29602 0.30931 0.31757 0.32826 0.34608 0.34815 0.35338 0.35586 0.37365 0.37764 0.38601 0.38916 0.39923 0.41551 0.42232 0.46151 0.46904 0.47614 0.48318 0.49122 0.51190 0.55430 0.55649 0.56132 0.57680 0.59348 0.60182 0.61323 0.61907 0.62255 0.65023 0.65646 0.67511 0.68364 0.70573 0.70964 0.72738 0.73553 0.75002 0.76127 0.77413 0.79354 0.80973 0.81583 0.84348 0.85299 0.86626 0.87420 0.87961 0.89278 0.90772 0.91811 0.93003 0.94023 0.99679 1.00420 1.00946 1.02816 1.05679 1.07093 1.08016 1.08761 1.09828 1.11198 1.12150 1.13819 1.20142 1.25073 1.28566 1.33923 1.38245 1.44476 1.47144 1.56059 1.56914 1.60264 1.65923 1.75779 1.76369 4.60164 4.64941 4.71910 6.18733 22.24684 22.46666 22.48523 22.50231 22.54453 22.58359 22.64604 22.68868 22.75650 31.34770 41.41113 41.44875 41.46103 41.46942 41.47876 41.54414 41.55939 166.54108 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 29 30 P O O O O O O O N C C C C C C C C C H H H H H H H H H H H H 1.400727 -0.544712 -0.500519 -0.491697 -0.486632 -0.591673 -0.211191 -0.226718 0.019052 0.310850 0.413121 0.205401 -0.493982 -0.333119 -0.352522 -0.402878 -0.483937 -0.477263 0.330135 0.298852 0.289451 0.239822 0.239116 0.365001 0.248653 0.237353 0.254893 0.241166 0.257155 0.246094 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 17 18 P O O O O O O O N C C C C C C C C C 1.400727 -0.544712 -0.500519 -0.491697 -0.121631 -0.591673 -0.211191 -0.226718 0.019052 0.310850 0.413121 0.205401 -0.163847 -0.034267 -0.063071 0.076060 0.256962 0.267153 0.00000 1.38528226e+00 1.64475004e+00 1.17562320e+00 2.30763172e+02 7.04051120e+00 1.69489379e+02 -8.31038774e+00 6.90383933e+00 9.57639388e+01 -6.7250 -0.0013 0.0002 0.0008 4.3850 6.7272 14.5768 19.1984 32.7984 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 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|A|A|A|A|A|A 13.4168 18.6720 32.6356 40.3599 60.2160 64.3897 84.5082 97.5894 127.9983 147.1320 152.0297 169.0783 178.2622 208.3656 218.7066 231.3228 252.6589 275.5624 296.9131 325.7299 337.3093 362.8763 380.7126 415.5712 442.4672 449.5155 532.3618 554.8123 578.5438 587.2521 609.9130 666.5138 684.9038 701.2835 722.6951 746.8569 784.3838 851.0037 913.5903 943.4903 959.3588 961.4471 980.5011 987.1363 1002.6420 1060.6776 1062.9763 1112.9618 1113.9236 1120.9244 1129.1896 1132.1964 1161.7920 1185.9939 1204.8634 1205.6674 1225.5610 1271.1406 1344.8245 1385.8047 1403.5345 1422.3279 1425.3633 1426.3899 1439.8764 1457.2078 1457.9753 1466.1215 1470.9978 1473.1678 1572.2773 1616.7870 2969.3261 2995.0796 3000.9384 3017.1500 3100.9749 3112.0217 3138.2225 3142.9768 3158.1729 3186.4289 3198.6109 3600.0065 3.0072 3.6827 1.4271 11.3478 3.3874 3.6803 4.5044 4.2813 1.1589 4.7901 4.5368 8.7388 4.5697 3.1997 4.5610 6.9755 1.2211 4.2333 6.6085 10.3108 7.6248 7.7501 9.4042 7.3690 5.3766 3.9271 6.7110 4.6107 7.1432 6.0482 8.9751 4.6516 9.5893 10.6408 5.5191 6.9009 10.1315 1.3838 1.3838 4.9280 7.0942 11.7774 8.2390 1.3575 1.6940 5.0958 14.0215 1.2368 1.2355 1.5657 1.2825 1.2987 1.5112 1.4601 5.6054 1.0972 2.5725 1.5191 5.4632 2.1136 4.0773 1.6756 1.1498 1.1205 1.6766 1.0588 1.0515 2.7311 1.0531 1.0663 7.0025 7.3787 1.0566 1.0291 1.0287 1.1041 1.1060 1.1055 1.1043 1.1054 1.0920 1.0948 1.0918 1.0666 0.0003 0.0008 0.0009 0.0109 0.0072 0.0090 0.0190 0.0240 0.0112 0.0611 0.0618 0.1472 0.0856 0.0818 0.1285 0.2199 0.0459 0.1894 0.3433 0.6446 0.5111 0.6013 0.8031 0.7498 0.6202 0.4675 1.1206 0.8362 1.4087 1.2289 1.9671 1.2175 2.6503 3.0833 1.6983 2.2680 3.6727 0.5904 0.6805 2.5846 3.8470 6.4143 4.6668 0.7793 1.0034 3.3777 9.3345 0.9027 0.9032 1.1591 0.9635 0.9808 1.2018 1.2101 4.7944 0.9397 2.2765 1.4462 5.8214 2.3915 4.7323 1.9972 1.3763 1.3432 2.0480 1.3247 1.3169 3.4588 1.3425 1.3634 10.1991 11.3641 5.4887 5.4393 5.4584 5.9216 6.2659 6.3078 6.4080 6.4338 6.4171 6.5494 6.5814 8.1446 0.5123 1.6604 0.8155 0.7419 0.5260 4.9027 5.9466 1.6159 0.6682 0.6934 2.7929 3.7309 3.6652 21.0691 19.5663 15.2133 122.0728 43.3928 4.2336 35.3229 10.8497 16.6966 2.5193 8.1501 22.9753 19.8684 25.1922 0.0638 20.4319 2.6866 55.2339 18.3314 142.6303 148.4687 4.9986 220.4369 23.5997 40.5364 28.1575 337.5498 101.6599 174.9465 119.5572 0.9820 3.2774 54.0464 124.0158 0.7073 0.3390 93.1277 1.4608 1.5310 17.2692 35.1321 619.2552 25.9473 10.2596 50.3964 100.6353 17.7263 12.5029 52.5430 0.7592 3.9189 40.2767 11.2281 10.1375 71.2972 24.9297 6.2396 144.3032 153.3407 22.9249 46.4651 33.9363 19.0313 23.1267 21.2109 8.8235 12.8131 0.9585 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