Gaussian 09 GINC-KIMIK2033 CBGUSER 000158953 EM64L-G09RevD.01 1-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 273.1194609999999 0 1 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25611.inp" -scrdir="/scratch/" chk=000158953.chk nprocshared=4 mem=7GB #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 000158953 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 32 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 2 2 2 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 (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 1 1 2 2 2 2 3 4 8 8 9 9 10 10 11 13 13 13 15 15 15 16 16 16 17 17 17 6 7 9 11 3 4 5 12 15 16 14 17 12 13 12 14 14 18 19 20 21 22 23 24 25 26 27 28 29 1.4537 1.4536 1.7159 1.6294 1.6239 1.6235 1.5057 1.7627 1.4172 1.4169 1.356 1.4228 1.4163 1.477 1.2904 1.3725 1.2943 1.093 1.0931 1.094 1.0928 1.0923 1.0928 1.093 1.0928 1.0927 1.0943 1.096 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 3 3 3 4 4 5 2 2 14 1 1 12 12 1 2 2 9 9 9 9 18 18 19 8 8 10 3 3 3 21 21 22 4 4 4 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 9 11 9 11 11 4 5 12 5 12 12 15 16 17 12 13 13 14 14 9 10 10 18 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.9074 107.2501 108.3254 107.2569 108.3385 106.0644 102.299 111.8645 107.827 112.7471 108.0357 113.3703 119.8426 118.5758 111.6831 118.1717 118.0905 123.7377 120.4138 120.273 122.6562 111.8644 125.4793 109.969 109.9298 111.3377 109.7369 107.8874 107.9283 111.4434 118.9587 129.5979 110.1946 110.6122 108.5235 109.9036 108.7789 108.7807 109.7152 110.6445 108.6831 109.7723 108.9995 108.9932 107.6611 112.085 110.5449 107.4621 107.7243 111.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 11 11 6 7 9 4 5 12 3 5 12 3 3 4 4 5 5 2 2 2 2 2 2 17 17 14 14 14 1 1 13 13 1 1 1 12 12 12 14 14 12 12 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 9 9 9 9 9 9 11 11 11 3 3 3 4 4 4 12 12 12 12 12 12 15 15 15 16 16 16 14 14 17 17 17 12 12 12 12 13 13 13 13 13 13 12 12 14 14 14 14 12 13 12 13 12 13 14 14 14 15 15 15 16 16 16 9 10 9 10 9 10 21 22 23 24 25 26 10 11 27 28 29 2 10 2 10 18 19 20 18 19 20 2 9 8 11 8 10 115.5592 -64.3729 -115.65 64.4179 -0.0363 -179.9683 -114.8278 114.9128 0.0354 53.7652 174.6895 -59.9991 66.3911 -53.9214 -179.9986 -64.3971 115.5898 -174.2758 5.7111 60.0136 -119.9995 58.7334 -62.9948 177.7448 65.759 -55.5075 -175.1468 -149.9571 29.9919 164.0182 46.046 -78.5609 -179.9919 0.023 -0.064 179.9509 -120.0145 119.0588 -0.4906 60.0575 -60.8692 179.5814 -179.9881 -0.0016 179.9417 -0.0003 -179.9594 -0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 8033 LenP2D= 25157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.98D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00113 0.00138 0.00185 0.00251 0.00449 0.00675 0.00827 0.00964 0.01941 0.02027 0.02381 0.02536 0.06064 0.07397 0.07602 0.07708 0.09639 0.10288 0.10389 0.10451 0.10764 0.10967 0.11138 0.11348 0.12584 0.12915 0.13079 0.13618 0.14800 0.15192 0.15810 0.15946 0.16025 0.16036 0.16078 0.16334 0.16347 0.16394 0.16791 0.17017 0.17243 0.17758 0.19261 0.21126 0.23837 0.24374 0.25251 0.25334 0.25695 0.26736 0.27443 0.29260 0.32802 0.34184 0.34194 0.34324 0.34404 0.34465 0.34504 0.34536 0.34613 0.34675 0.34724 0.34794 0.35187 0.35667 0.38839 0.41604 0.42751 0.43652 0.44022 0.46316 0.49656 0.56585 0.57916 0.65591 0.69483 0.71215 0.75644 0.92619 RFO step: Lambda=-5.12043160D-08. 1 2 0.00100613 0.00000079 0.00000083 0.00000065 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 3.04012 3.03889 3.83199 3.41306 3.24341 3.28714 3.00983 3.63664 2.81540 2.80916 2.59837 2.81012 2.53064 2.77833 2.52972 2.59115 2.56462 2.08640 2.09047 2.08603 2.07833 2.08618 2.08028 2.07822 2.08703 2.08685 2.07554 2.08311 2.08297 2.07242 1.84463 1.95686 1.83233 1.95804 1.76246 1.86604 1.95173 1.86482 2.01588 1.70810 2.03479 2.14398 2.05708 2.05177 2.03868 1.95988 2.28427 2.14829 2.03994 2.09378 1.95067 2.23874 1.89834 1.91055 1.92140 1.90571 1.90835 1.91927 1.94859 2.00637 2.32817 1.90447 1.93484 1.82108 1.91661 1.95171 1.93333 1.82694 1.93329 1.92646 1.93054 1.92550 1.91950 1.81288 1.92367 1.92422 1.94516 1.94634 1.90999 1.90535 -1.21044 -2.17322 0.99417 -0.13548 3.03191 -1.83573 2.06370 0.12079 0.59779 2.82031 -1.21699 1.60655 -0.57761 -2.75060 -2.58100 0.55888 1.77516 -1.36814 -0.38419 2.75570 1.48768 -0.62527 -2.70716 2.83472 0.75354 -1.37669 3.14072 -0.01120 -3.12516 1.07247 -1.03793 -3.06843 0.07518 0.04158 -3.09799 -0.87114 -2.95207 1.21944 2.30091 0.21999 -1.89169 -3.11288 0.02683 3.08213 -0.04658 3.09988 -0.05492 0.00006 0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00009 0.00053 -0.00057 0.00011 0.00008 -0.00001 0.00001 -0.00004 -0.00001 -0.00007 0.00000 -0.00009 -0.00001 0.00010 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00011 0.00006 -0.00013 0.00001 -0.00006 0.00006 -0.00007 0.00052 -0.00003 -0.00036 -0.00009 -0.00007 0.00005 -0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00027 0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00005 0.00003 -0.00004 0.00005 0.00001 -0.00006 0.00011 -0.00008 -0.00006 -0.00001 0.00005 0.00000 -0.00007 -0.00003 0.00006 0.00004 -0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00091 0.00055 0.00089 0.00053 0.00083 0.00047 -0.00077 -0.00083 -0.00066 0.00088 0.00083 0.00106 -0.00051 -0.00044 -0.00007 -0.00104 -0.00103 -0.00110 -0.00109 -0.00076 -0.00075 -0.00066 -0.00066 -0.00059 -0.00093 -0.00093 -0.00101 -0.00001 0.00004 0.00019 0.00020 0.00021 -0.00054 -0.00056 -0.00011 -0.00012 0.00101 0.00097 0.00102 0.00058 0.00055 0.00060 -0.00005 -0.00003 0.00030 0.00023 0.00020 0.00026 0.00002 -0.00003 0.00018 -0.00013 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00000 0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00008 0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00007 0.00006 0.00005 0.00001 -0.00002 0.00006 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00006 0.00002 -0.00003 -0.00002 -0.00002 0.00009 0.00003 -0.00009 -0.00001 0.00002 -0.00003 0.00004 0.00004 -0.00006 0.00000 -0.00003 0.00000 0.00004 0.00054 -0.00004 0.00046 0.00000 0.00050 0.00009 0.00009 0.00002 0.00042 0.00043 0.00040 -0.00054 -0.00047 -0.00047 0.00027 0.00013 0.00027 0.00012 0.00021 0.00006 -0.00020 -0.00020 -0.00021 0.00022 0.00017 0.00025 0.00003 0.00000 -0.00041 -0.00046 -0.00045 -0.00014 0.00004 -0.00075 -0.00057 0.00027 0.00031 0.00027 0.00086 0.00090 0.00086 0.00006 -0.00011 0.00010 0.00014 -0.00006 -0.00010 0.00008 0.00007 0.00071 -0.00070 0.00009 0.00011 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00015 -0.00001 0.00017 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00012 -0.00007 0.00002 -0.00006 0.00004 -0.00014 0.00058 0.00002 -0.00035 -0.00011 0.00000 0.00011 0.00000 -0.00005 -0.00001 0.00005 -0.00005 0.00026 0.00005 -0.00006 0.00001 -0.00007 -0.00002 0.00005 0.00004 0.00003 -0.00002 0.00008 -0.00007 -0.00001 0.00010 -0.00002 -0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00095 0.00109 0.00085 0.00099 0.00083 0.00097 -0.00069 -0.00074 -0.00064 0.00130 0.00126 0.00145 -0.00104 -0.00090 -0.00054 -0.00077 -0.00090 -0.00083 -0.00096 -0.00056 -0.00069 -0.00086 -0.00086 -0.00080 -0.00071 -0.00076 -0.00076 0.00002 0.00004 -0.00022 -0.00025 -0.00023 -0.00068 -0.00052 -0.00085 -0.00070 0.00127 0.00128 0.00129 0.00144 0.00145 0.00146 0.00001 -0.00014 0.00040 0.00038 0.00014 0.00016 3.04020 3.03896 3.83270 3.41235 3.24350 3.28725 3.00983 3.63663 2.81538 2.80912 2.59831 2.81013 2.53050 2.77832 2.52989 2.59111 2.56463 2.08637 2.09047 2.08604 2.07830 2.08618 2.08028 2.07823 2.08702 2.08685 2.07552 2.08311 2.08296 2.07235 1.84466 1.95698 1.83226 1.95806 1.76240 1.86608 1.95159 1.86540 2.01590 1.70775 2.03468 2.14398 2.05718 2.05177 2.03863 1.95987 2.28432 2.14824 2.04020 2.09382 1.95061 2.23875 1.89828 1.91053 1.92145 1.90575 1.90837 1.91925 1.94866 2.00630 2.32817 1.90457 1.93482 1.82104 1.91657 1.95175 1.93331 1.82696 1.93329 1.92643 1.93057 1.92546 1.91952 1.81289 1.92369 1.92418 1.94517 1.94634 1.90998 1.90630 -1.20935 -2.17238 0.99516 -0.13465 3.03288 -1.83642 2.06296 0.12015 0.59910 2.82157 -1.21554 1.60550 -0.57852 -2.75114 -2.58177 0.55798 1.77433 -1.36911 -0.38474 2.75501 1.48683 -0.62613 -2.70796 2.83401 0.75277 -1.37746 3.14074 -0.01116 -3.12538 1.07221 -1.03817 -3.06911 0.07466 0.04073 -3.09869 -0.86987 -2.95079 1.22073 2.30235 0.22143 -1.89023 -3.11287 0.02669 3.08253 -0.04620 3.10002 -0.05475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.004675 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.543282e-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 1 1 1 1 2 2 2 2 3 4 8 8 9 9 10 10 11 13 13 13 15 15 15 16 16 16 17 17 17 6 7 9 11 3 4 5 12 15 16 14 17 12 13 12 14 14 18 19 20 21 22 23 24 25 26 27 28 29 1.6088 1.6081 2.0278 1.8061 1.7163 1.7395 1.5927 1.9244 1.4898 1.4865 1.375 1.487 1.3392 1.4702 1.3387 1.3712 1.3571 1.1041 1.1062 1.1039 1.0998 1.104 1.1008 1.0997 1.1044 1.1043 1.0983 1.1023 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 9 3 3 3 4 4 5 2 2 14 1 1 12 12 1 2 2 9 9 9 9 18 18 19 8 8 10 3 3 3 21 21 22 4 4 4 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 9 11 9 11 11 4 5 12 5 12 12 15 16 17 12 13 13 14 14 9 10 10 18 19 20 19 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.7408 105.6896 112.1197 104.9846 112.1874 100.9816 106.9159 111.8261 106.8465 115.5014 97.8671 116.5848 122.841 117.8618 117.5577 116.8077 112.2926 130.8789 123.0879 116.8798 119.9645 111.7652 128.2702 108.7671 109.4663 110.0883 109.1891 109.3403 109.9661 111.6457 114.9563 133.3945 109.1184 110.8579 104.3403 109.8137 111.825 110.7719 104.6759 110.7695 110.3781 110.6115 110.323 109.9793 103.8702 110.2179 110.2499 111.4493 111.5169 109.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 11 11 6 7 9 4 5 12 3 5 12 3 3 4 4 5 5 2 2 2 2 2 2 17 17 14 14 14 1 1 13 13 1 1 1 12 12 12 14 14 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 9 9 9 9 9 9 11 11 11 3 3 3 4 4 4 12 12 12 12 12 12 15 15 15 16 16 16 14 14 17 17 17 12 12 12 12 13 13 13 13 13 13 12 12 14 14 14 12 13 12 13 12 13 14 14 14 15 15 15 16 16 16 9 10 9 10 9 10 21 22 23 24 25 26 10 11 27 28 29 2 10 2 10 18 19 20 18 19 20 2 9 8 11 8 109.1685 -69.3531 -124.5166 56.9618 -7.7625 173.7159 -105.1795 118.2412 6.9208 34.251 161.5919 -69.7283 92.0484 -33.0948 -157.5979 -147.8804 32.0217 101.7091 -78.3888 -22.0123 157.8898 85.238 -35.8254 -155.1089 162.4177 43.1744 -78.8786 179.9499 -0.6417 -179.0582 61.4479 -59.4692 -175.8083 4.3074 2.3825 -177.5018 -49.9128 -169.141 69.8689 131.8325 12.6043 -108.3859 -178.355 1.5371 176.5931 -2.6688 177.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.1194609999999 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.367618 0.000000 4.951055 1.623858 0.000000 5.405841 1.623541 2.529026 0.000000 4.994234 1.505676 2.593275 2.606409 0.000000 1.453701 5.140083 5.922014 6.258068 5.392452 0.000000 1.453581 5.140772 5.300426 6.197200 5.922733 2.503805 0.000000 3.796461 4.759338 5.727280 4.565469 5.774809 4.594897 4.595039 0.000000 1.715868 2.794074 3.370912 4.079982 3.383034 2.556720 2.556739 4.150657 0.000000 3.010944 2.542880 3.596219 2.770931 3.614982 3.952599 3.953511 2.254652 2.406750 0.000000 1.629417 4.596159 5.386752 5.166853 5.439578 2.501547 2.501659 2.283369 2.673299 2.413225 0.000000 2.691583 1.762653 2.737957 2.741328 2.734873 3.592959 3.593661 3.463918 1.416268 1.290411 2.853096 0.000000 2.740892 3.197959 3.375004 4.757105 3.359366 3.184317 3.184793 5.624692 1.477020 3.756035 4.052473 2.551667 0.000000 2.540994 3.863667 4.797471 4.108200 4.840830 3.457062 3.457766 1.356048 2.807406 1.372501 1.294325 2.311302 4.284240 0.000000 5.189285 2.633558 1.417174 2.979475 3.903249 6.394647 5.266137 5.568381 3.898645 3.763573 5.413884 3.239361 4.154570 4.796271 0.000000 6.766323 2.616155 3.080892 1.416927 3.123442 7.576687 7.518061 5.875467 5.339439 4.185499 6.583635 4.078490 5.791695 5.513052 3.554505 0.000000 4.189795 5.974876 6.750649 5.842910 7.057537 5.002729 4.659567 1.422845 4.965474 3.462012 2.594075 4.549728 6.420215 2.299807 6.397512 7.147439 0.000000 3.459569 3.117281 2.757011 4.652398 3.460513 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22757 0.97475 1.00695 1.16677 0.29484 1.79705 1.79959 1.80178 0.20937 0.20827 0.20671 0.70759 0.74605 0.77638 0.47767 0.45701 0.27435 0.74218 1.22740 0.95272 1.02715 1.04333 0.10090 1.83333 1.83018 1.83336 0.16374 0.16539 0.16412 0.62086 0.56906 0.60636 0.29085 0.23089 0.16906 1.13220 0.85957 0.92117 0.94087 1.26814 1.22522 0.99667 0.49177 0.45994 0.19054 1.13217 0.85959 0.92047 0.94237 1.05221 1.12438 1.31846 0.26629 0.36636 0.51455 1.13257 0.85912 0.95649 1.00426 1.17616 1.14431 1.05940 0.44996 0.42982 0.37214 1.13260 0.85897 0.96660 1.00580 1.16426 1.18492 1.04138 0.39635 0.39702 0.32122 1.13259 0.85899 0.96475 1.00524 1.19131 1.20911 0.99339 0.41956 0.41482 0.29292 1.13233 0.85930 0.95670 0.86484 1.17096 1.06536 1.21258 0.28283 0.23335 0.39318 1.15927 0.83089 0.81169 0.80777 0.93888 0.95837 1.16467 0.16560 0.17808 0.44244 1.15961 0.83033 0.88493 0.69734 1.00516 1.07378 0.91069 0.02949 0.06722 0.28184 1.15966 0.83020 0.87663 0.84112 1.10410 0.88373 1.00670 0.28454 0.00844 0.32834 1.17432 0.81405 0.76747 0.47635 0.94308 0.86608 0.80321 0.00087 0.06607 0.20591 1.17421 0.81436 0.73677 0.71150 0.95154 0.75977 0.99578 0.15659 0.07488 0.20296 1.17432 0.81426 0.78836 0.22234 0.90274 0.84206 0.81222 0.19534 0.01007 0.17418 1.17426 0.81435 0.74831 0.66901 0.97266 0.93370 0.76687 0.18499 0.17378 0.08214 1.17427 0.81435 0.74941 0.66036 0.69025 0.98581 0.99288 0.04588 0.19143 0.19087 1.17426 0.81430 0.75139 0.66911 0.79338 0.97866 0.90304 0.09600 0.20028 0.15407 0.51034 0.21999 0.50670 0.19668 0.50726 0.22463 0.51936 0.25239 0.51685 0.23699 0.51409 0.23227 0.51426 0.22681 0.51832 0.25598 0.51429 0.23854 0.51558 0.23559 0.51345 0.24883 0.51258 0.23010 2.8689 -3.0592 -4.4235 6.0957 -117.5892 -111.5454 -118.3090 6.5973 -6.9676 1.2472 -1.7747 4.2691 -2.4945 6.5973 -6.9676 1.2472 54.7807 -26.1511 -18.5632 -11.7301 -114.0705 -23.4260 14.0945 -27.5104 -10.3454 -16.2839 -3562.0847 -1571.0937 -608.9270 25.7303 -24.2510 127.7861 23.4379 -72.9672 -22.9527 -854.3827 -752.5808 -414.2946 -20.1453 19.0364 36.6610 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 0 273.1194609999999 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733837 0.000000 5.753276 1.716339 0.000000 5.283996 1.739482 2.776510 0.000000 5.374858 1.592734 2.741410 2.819256 0.000000 1.608761 5.470340 6.711738 5.570015 6.089493 0.000000 1.608112 5.602198 6.529632 6.483477 5.927804 2.768051 0.000000 3.968139 4.928548 4.803320 5.251724 6.324051 4.867151 4.971602 0.000000 2.027801 2.840970 4.101820 3.625353 3.352732 2.909379 2.895564 4.267257 0.000000 3.176547 2.721391 3.049103 3.274474 4.083496 4.142464 4.293616 2.271926 2.409580 0.000000 1.806113 4.927578 5.477170 5.404220 5.971886 2.835195 2.835792 2.303723 2.961311 2.505768 0.000000 2.890455 1.924426 2.926378 2.765067 2.997268 3.801108 3.903009 3.544144 1.339159 1.338672 3.037786 0.000000 2.921543 3.309998 4.797199 4.114091 3.118211 3.447804 3.311690 5.735744 1.470230 3.804573 4.286194 2.555784 0.000000 2.705606 4.057498 4.345529 4.510432 5.322020 3.712782 3.814584 1.374999 2.918444 1.371177 1.357141 2.382503 4.384679 0.000000 6.260953 2.817607 1.489844 3.174298 4.120368 7.140263 7.218150 4.334399 4.908651 3.157666 5.588791 3.586142 5.861113 4.284768 0.000000 6.600070 2.766321 3.630965 1.486545 3.219033 6.738656 7.748216 6.704813 4.859370 4.753462 6.861707 4.155816 5.013381 5.996361 4.056325 0.000000 4.439798 6.357618 6.270074 6.649702 7.698379 5.215628 5.267046 1.487050 5.291247 3.649823 2.637088 4.819294 6.728562 2.448236 5.773863 8.103703 0.000000 2.969722 4.177051 5.500135 5.164500 3.841475 3.664272 2.788002 6.147870 2.103573 4.423440 4.479678 3.290898 1.104074 4.798868 6.610598 6.073148 6.997953 0.000000 3.905644 2.777917 4.273795 3.752537 2.155175 4.491518 4.261338 6.185837 2.114080 4.056450 5.059144 2.724841 1.106230 4.906969 5.504001 4.452089 7.326203 1.801558 0.000000 3.180127 3.897454 5.518979 4.273617 3.732692 3.154437 3.755244 6.239196 2.120141 4.381687 4.681076 3.192528 1.103881 4.886335 6.486825 5.028414 7.168627 1.801330 1.810042 0.000000 5.778466 3.262445 2.121914 3.726092 4.666371 6.749975 6.715914 3.365364 4.730342 2.628884 4.854845 3.417273 5.878635 3.518246 1.099806 4.844573 4.762080 6.537840 5.704170 6.544362 0.000000 6.401808 2.940789 2.146994 2.646167 4.329251 7.048881 7.542547 4.545847 5.060465 3.358891 5.772396 3.756291 5.993632 4.483648 1.103961 3.420469 5.972955 6.866843 5.669933 6.448149 1.803164 0.000000 7.285610 3.641561 2.060073 4.042650 4.710493 8.220285 8.153021 5.186336 5.900698 4.196275 6.578193 4.602445 6.775230 5.267142 1.100835 4.666142 6.565283 7.482898 6.317393 7.445367 1.822533 1.814542 0.000000 6.867195 3.641785 4.565915 2.060978 4.174237 6.759528 8.137053 7.015768 5.316431 5.222038 7.133804 4.706640 5.485825 6.339489 4.785713 1.099747 8.335547 6.580843 5.075992 5.298593 5.485176 3.978691 5.441844 0.000000 6.713018 2.890870 3.975831 2.143337 2.759312 6.858090 7.706653 7.336140 4.854908 5.223849 7.226933 4.376695 4.686857 6.480300 4.724804 1.104408 8.732989 5.696369 3.974916 4.677686 5.522348 4.275162 5.292004 1.812262 0.000000 7.399717 3.166443 3.503997 2.138361 3.645733 7.663967 8.521086 7.022482 5.634337 5.188105 7.481829 4.759148 5.876703 6.477797 3.749269 1.104313 8.460296 6.898005 5.236546 6.011979 4.690329 3.098941 4.126863 1.809019 1.809050 0.000000 5.511489 6.940349 6.624674 7.161783 8.353249 6.260913 6.337156 2.049561 6.215136 4.319939 3.706707 5.588042 7.673368 3.304165 5.910481 8.570854 1.098326 7.987436 8.193950 8.133312 4.859778 6.104129 6.578564 8.795000 9.284351 8.810852 0.000000 4.327281 6.681177 6.601863 7.209934 7.884790 5.296460 4.823532 2.135291 5.356981 4.016156 2.619660 5.052546 6.726760 2.760674 6.282779 8.690008 1.102336 6.823125 7.364258 7.251339 5.256419 6.628839 7.040629 9.005000 9.219943 9.073553 1.818498 0.000000 4.277274 6.699396 6.843853 6.792163 8.033773 4.729812 5.243341 2.135635 5.375650 4.007805 2.602198 5.063293 6.768716 2.747377 6.378960 8.221931 1.102259 7.065244 7.472221 7.047785 5.446072 6.420959 7.253417 8.322459 8.855938 8.678342 1.819165 1.799634 0.000000 0.5139465 0.2777704 0.2097813 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= 205 205 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7900 LenP2D= 24395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.95D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.33548763635 -1587.17234432455 1.163143311801 -1588.68194427820 -1.509599953646 -1587.55324402185 1.128700256347 -1589.15334143189 -1.600097410040 -1589.14228055227 0.011060879623 -1589.18393050903 -0.041649956761 -1589.19653471153 -0.012604202506 -1589.19737181854 -0.000837107002 -1589.19747709549 -0.000105276954 -1589.19749512362 -0.000018028131 -1589.19749716731 -0.000002043685 -1589.19741728259 0.000079884712 -1589.19741290578 0.000004376810 -1589.19741815258 -0.000005246792 -1589.19741815364 -0.000000001068 -1589.19741820630 -0.000000052652 -1589.19741821011 -0.000000003819 -1589.19741821052 -0.000000000402 -1589.19741821055 -0.000000000037 -1589.19741821063 -0.000000000074 -1589.19741821 21 1.586485823376e+03 -7.196689605597e+03 2.296374233807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12870245e+00 -1.20359455e+00 -1.74035825e+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 16 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031309467 -0.041342612 0.008761117 0.001228024 -0.000631370 0.008227718 0.022415009 0.040534807 -0.027123901 -0.025576061 -0.049336002 -0.009094466 0.026123142 0.051128185 0.067691473 -0.063154540 0.074269291 0.131736681 -0.041371543 0.059374030 -0.149341231 0.021571587 -0.000830664 -0.001561618 0.082725694 -0.020701012 0.006377859 -0.008586180 -0.032044046 0.004795994 -0.026432640 -0.049048887 -0.002368227 -0.039272883 0.037474547 -0.012131558 0.003253117 0.001268440 0.001041176 0.022090307 -0.028819046 0.013916298 -0.001349444 -0.007955255 -0.027523692 0.027612852 -0.006403281 0.005903909 -0.033906318 -0.025746344 -0.008604889 0.004651301 0.000362640 -0.004484013 0.003908412 -0.000205173 0.005083140 -0.007241101 -0.000297953 -0.000761204 -0.009222156 -0.003347537 -0.005794048 0.001056291 -0.008998171 -0.001921871 0.002199114 0.004303628 -0.002015566 0.005519248 0.002471292 0.006060857 0.007707751 0.004580972 -0.005296618 -0.003364520 -0.005348066 -0.000848310 0.003775172 -0.005420403 0.002492687 -0.001643909 0.005950969 -0.002126867 -0.006025189 0.004757020 -0.001090832 0.149341231 0.032536651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1589.32714775993 -1589.32716224898 -0.000014489046 -1589.32715570546 0.000006543513 -1589.32716255804 -0.000006852572 -1589.32716277820 -0.000000220163 -1589.32716283227 -0.000000054069 -1589.32716283452 -0.000000002249 -1589.32716283453 -0.000000000016 -1589.32716283472 -0.000000000182 -1589.32716283475 -0.000000000034 -1589.32716283 10 1.583574402066e+03 -7.008665923836e+03 2.205386322859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 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 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 -88.339068 -76.515923 -18.841256 -18.811531 -18.807765 -18.806629 -18.805803 -18.765587 -14.097839 -14.061508 -14.039766 -10.074226 -10.045027 -9.970760 -9.965747 -9.956956 -9.955039 -7.929168 -6.486794 -5.948608 -5.947612 -5.946846 -4.703707 -4.703050 -4.701696 -1.035953 -1.017406 -0.982465 -0.943181 -0.941805 -0.920824 -0.898520 -0.879957 -0.846655 -0.719449 -0.680789 -0.675036 -0.662419 -0.644294 -0.619959 -0.559243 -0.549473 -0.513189 -0.486920 -0.476939 -0.473273 -0.460488 -0.454915 -0.439534 -0.427835 -0.425156 -0.414380 -0.411703 -0.407877 -0.400687 -0.394887 -0.392278 -0.372449 -0.348003 -0.342989 -0.327504 -0.325685 -0.308932 -0.301368 -0.288488 -0.287224 -0.279453 -0.276389 -0.270563 -0.265980 -0.260369 -0.258528 -0.247951 -0.240903 -0.154991 -0.120840 -0.098047 -0.058683 -0.038293 -0.031866 0.005466 0.008597 0.025532 0.029860 0.033188 0.058708 0.067858 0.086980 0.089382 0.095923 0.105727 0.125882 0.141380 0.148491 0.150885 0.153569 0.156790 0.157937 0.164564 0.171870 0.176593 0.189979 0.198304 0.202245 0.211296 0.223063 0.235094 0.239857 0.245637 0.252124 0.265985 0.272054 0.278443 0.285697 0.290474 0.319064 0.327022 0.343774 0.353260 0.369248 0.382041 0.386457 0.417272 0.421977 0.441218 0.465913 0.474967 0.487605 0.490760 0.501639 0.515697 0.532263 0.548609 0.589763 0.609603 0.626086 0.627444 0.638091 0.652701 0.670157 0.682229 0.692629 0.707046 0.715204 0.718496 0.731462 0.752907 0.763428 0.766668 0.779135 0.789955 0.807599 0.816332 0.825468 0.842345 0.859930 0.883176 0.894129 0.917895 0.927724 0.942333 0.976500 1.005366 1.026075 1.043873 1.045817 1.049887 1.058332 1.080270 1.082954 1.100584 1.107864 1.118864 1.145070 1.196127 1.250328 1.304182 1.313294 1.316534 1.395517 1.478252 1.529271 1.567876 1.682968 1.698510 4.631374 4.682165 4.732201 5.010136 5.058408 5.091468 6.228734 7.240671 22.359525 22.405244 22.470443 22.490711 22.502320 22.530781 31.419342 31.447876 31.505780 41.368823 41.409100 41.416418 41.467087 41.480498 41.517606 166.595136 191.456530 121.098446 106.132845 29.115917 29.118223 29.117810 29.118153 29.118194 29.118778 22.046476 22.045159 22.044367 15.958521 15.956422 15.958153 15.959479 15.956621 15.959059 18.408339 15.606846 17.471410 17.475123 17.478790 14.673798 14.670111 14.675300 2.409170 2.619999 2.480118 2.596114 2.182096 2.892252 2.784238 2.166816 2.212159 1.781647 2.024500 1.723294 2.454340 1.680528 1.783912 1.889384 1.914104 2.093269 1.678742 1.822941 2.016695 1.544387 1.841568 1.441640 2.113630 1.461642 1.348702 1.350638 1.250601 1.325461 1.388611 1.288912 2.040621 1.514326 2.122966 2.033546 2.042236 2.100596 2.154856 2.200944 2.120381 2.265024 2.147035 2.221791 2.251527 2.262492 2.232469 2.064788 2.167152 3.263294 2.040177 3.293434 3.233081 2.426920 3.017161 2.689724 2.542327 2.211754 2.420250 2.582291 2.078920 1.961443 1.517385 1.653983 1.302129 1.234535 1.206514 2.059422 1.472502 1.148708 1.376818 1.077963 1.237761 1.370162 1.300065 1.385604 1.379826 2.242445 1.450864 1.509055 1.349584 1.427040 1.426080 1.704287 1.517336 1.507398 1.538547 1.962657 1.927078 2.076757 2.037684 2.446255 1.594234 2.176820 1.723812 2.050485 3.216037 2.250104 2.834852 2.597104 2.500225 2.402348 2.534195 2.801780 2.405975 3.197288 2.481890 2.431247 2.456500 2.348852 2.407074 2.510884 2.442173 2.440687 2.510180 2.531089 2.609795 2.631155 2.502391 2.666594 2.566788 2.657507 2.604539 2.655601 2.767239 2.489809 2.724702 2.649624 2.720222 2.837923 3.072479 2.894994 3.045387 2.927806 2.968984 2.939577 2.753214 2.736042 2.856614 2.546560 2.593434 2.596373 2.733349 2.771941 2.733449 2.777505 2.646840 2.905119 2.768095 2.878956 3.208162 4.057918 4.671071 3.952288 4.166514 4.909347 4.810951 4.880558 5.268759 5.342810 11.482893 11.460155 11.525613 13.877246 13.860285 13.805448 25.469888 29.663849 57.395356 57.397825 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0.00458 -0.03533 0.01573 -0.00034 0.10610 0.03032 0.06826 0.00478 0.06858 0.06322 -0.13166 0.00219 -0.22343 0.04734 0.35514 0.32335 -0.46441 -0.01478 -0.10778 -0.18764 -0.03280 0.48171 -0.03472 0.15437 -0.13964 0.12879 -0.16698 -0.44196 0.32427 -1.28700 0.61615 0.26819 0.09087 -0.39123 0.05100 0.02838 0.09494 -0.24211 1.81089 -0.64771 0.20582 -0.60317 0.52888 -0.42829 0.56385 0.04577 -0.18078 -0.14829 -0.12017 0.13898 0.19799 0.08637 -0.43722 0.06778 0.00103 -0.01268 0.02099 0.32561 -0.41667 -0.00152 0.00734 0.00503 0.03025 0.00019 0.00818 -0.01824 0.02805 0.02776 -0.03850 0.02473 -0.18205 0.03686 0.00126 -0.02346 0.02230 -0.01747 -0.00782 -0.00077 0.00212 0.00768 0.05509 0.01478 -0.00372 0.00597 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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|29 H 1S|2S 0.74112 1.22726 0.97880 1.00459 1.17390 0.51353 1.79575 1.79630 1.79657 0.21067 0.20890 0.20838 0.66624 0.69446 0.70225 0.51294 0.38854 0.32456 0.74231 1.22722 0.95506 1.02567 1.05270 0.26873 1.83083 1.83066 1.82702 0.16477 0.16472 0.16638 0.58086 0.57281 0.52201 0.32259 0.13462 0.28732 1.13245 0.85937 0.94023 0.95431 1.29060 1.03132 1.07194 0.51147 0.30657 0.38928 1.13247 0.85934 0.94192 0.95319 1.04911 1.18564 1.15166 0.32993 0.47437 0.43397 1.13273 0.85903 0.96592 1.01469 1.16037 0.96998 1.18079 0.47925 0.35981 0.49229 1.13291 0.85882 0.98802 1.01260 1.18233 1.23014 0.83592 0.47104 0.47396 0.27655 1.13291 0.85882 0.98815 1.01329 1.08966 0.95157 1.20796 0.42252 0.34121 0.46185 1.13241 0.85926 0.95849 0.87985 1.09400 1.10232 1.21612 0.27649 0.29437 0.40851 1.15948 0.83079 0.83694 0.76077 0.93148 0.99334 1.05033 0.27312 0.15781 0.30038 1.15959 0.83045 0.87374 0.71018 0.97600 1.00485 1.00295 0.03357 0.12187 0.29880 1.16015 0.82987 0.90400 0.90597 1.02072 0.85041 0.93562 0.28633 0.20350 0.27023 1.17446 0.81420 0.76543 0.48645 0.89419 0.84610 0.79932 0.03880 0.10514 0.14451 1.17422 0.81436 0.73420 0.74597 0.96866 0.79175 0.93918 0.18282 0.09781 0.17816 1.17445 0.81432 0.79149 0.22677 0.89030 0.80806 0.80452 0.15979 0.05930 0.12989 1.17440 0.81434 0.75414 0.68126 0.99641 0.65745 0.96271 0.20404 0.05007 0.18130 1.17439 0.81440 0.75057 0.67516 0.70154 0.98582 0.93348 0.06146 0.19914 0.18395 1.17438 0.81428 0.75454 0.68272 0.69361 0.94497 0.98822 0.06521 0.18221 0.19830 0.50433 0.22716 0.49298 0.19848 0.50626 0.22921 0.50892 0.21533 0.51063 0.25488 0.51167 0.25441 0.51103 0.24187 0.50852 0.23853 0.51253 0.25459 0.51244 0.24498 0.50843 0.23780 0.50827 0.23744 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 S P O O O O O O N N N C C C C C C H H H H H H H H H H H H 1.055255 1.323743 -0.487522 -0.511591 -0.614845 -0.462281 -0.467935 -0.221827 -0.294437 -0.011999 -0.366799 -0.068595 -0.627125 0.141115 -0.476119 -0.479915 -0.498453 0.268513 0.308540 0.264529 0.275757 0.234488 0.233918 0.247109 0.252957 0.232882 0.242580 0.253770 0.254289 0.00000 7.86914749e-01 -1.67430975e+00 -2.39689388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0001 -4.2557 -0.6092 4.7416 -111.7109 -112.9515 -118.0389 2.7318 15.4214 9.8655 2.5229 1.2823 -3.8052 2.7318 15.4214 9.8655 41.8790 -86.3614 40.8485 -23.4803 -122.4406 11.6455 12.1108 -36.7098 17.3052 8.3567 -3775.5941 -1522.3099 -1173.7559 -15.0062 358.8024 20.5587 -272.0023 228.9989 -311.1514 -954.9598 -831.4900 -409.9452 -31.6284 94.8156 -21.1809 0 -1589.3271628 4.926E-9 2.539E-5 1.8757155,0.9533242,-2.8290397,2.0310088,11.4654442,7.334751 C01 [X(C6H12N3O6P1S1)] 0.7869147 -1.6743098 -0.2396894 @ -0.000047478 -0.000091415 -0.000071163 -0.000016543 0.000004154 -0.000067935 0.000039568 0.000002050 0.000014532 0.000014023 -0.000015250 0.000017142 -0.000018591 -0.000004711 -0.000005419 0.000007766 -0.000002083 0.000062617 -0.000017610 0.000007593 -0.000010068 0.000000954 0.000005533 0.000023954 0.000052024 -0.000002380 -0.000028685 -0.000017304 -0.000050774 -0.000015203 -0.000000860 0.000064867 0.000038146 0.000001061 0.000075611 0.000080289 0.000005180 0.000011936 0.000000197 0.000020189 -0.000009867 -0.000028654 -0.000023193 0.000006105 -0.000010704 -0.000001501 0.000011371 0.000001048 -0.000003288 0.000002140 -0.000006223 -0.000004699 -0.000011146 0.000003540 -0.000001493 -0.000006625 0.000003079 0.000003684 0.000002144 0.000001475 0.000006025 0.000000715 0.000003880 -0.000001413 0.000005198 -0.000004935 -0.000000905 0.000003658 -0.000001048 0.000002600 0.000000928 -0.000005267 -0.000001580 -0.000001635 -0.000008429 -0.000000456 0.000001259 -0.000003615 -0.000001260 0.000001116 0.000005570 -0.000001915 -0.000005498 0.000008121 0.000007016 -0.000004995 0.000003757 273.1194609999999 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000158953 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H12N3O6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1194609999999 0 1 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28090.inp" -scrdir="/scratch/" chk=000158953-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 000158953 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 32 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 2 2 2 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 (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| 0.000335 0.000072 0.114311 0.031856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.154635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.3779737660 210 480 210 74 74 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 29 29 29 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 0 273.1194609999999 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733837 0.000000 5.753276 1.716339 0.000000 5.283996 1.739481 2.776511 0.000000 5.374858 1.592734 2.741410 2.819256 0.000000 1.608762 5.470341 6.711738 5.570015 6.089493 0.000000 1.608112 5.602198 6.529632 6.483478 5.927804 2.768052 0.000000 3.968140 4.928548 4.803319 5.251724 6.324051 4.867151 4.971602 0.000000 2.027801 2.840970 4.101821 3.625353 3.352731 2.909380 2.895565 4.267257 0.000000 3.176548 2.721390 3.049102 3.274474 4.083496 4.142464 4.293616 2.271926 2.409581 0.000000 1.806113 4.927577 5.477169 5.404220 5.971885 2.835195 2.835792 2.303724 2.961311 2.505768 0.000000 2.890456 1.924426 2.926378 2.765067 2.997267 3.801108 3.903010 3.544144 1.339159 1.338672 3.037786 0.000000 2.921543 3.309998 4.797199 4.114090 3.118211 3.447804 3.311691 5.735745 1.470230 3.804573 4.286194 2.555784 0.000000 2.705606 4.057499 4.345529 4.510433 5.322020 3.712782 3.814584 1.374999 2.918445 1.371178 1.357140 2.382503 4.384680 0.000000 6.260953 2.817607 1.489844 3.174299 4.120368 7.140263 7.218150 4.334399 4.908651 3.157665 5.588790 3.586142 5.861114 4.284768 0.000000 6.600071 2.766321 3.630966 1.486546 3.219033 6.738657 7.748217 6.704813 4.859370 4.753463 6.861707 4.155817 5.013381 5.996362 4.056325 0.000000 4.439798 6.357618 6.270073 6.649702 7.698379 5.215628 5.267046 1.487050 5.291247 3.649823 2.637088 4.819294 6.728563 2.448235 5.773863 8.103704 0.000000 2.969722 4.177051 5.500135 5.164499 3.841475 3.664272 2.788002 6.147870 2.103572 4.423439 4.479677 3.290897 1.104074 4.798868 6.610598 6.073147 6.997953 0.000000 3.905644 2.777917 4.273795 3.752537 2.155176 4.491519 4.261338 6.185837 2.114080 4.056450 5.059143 2.724841 1.106229 4.906969 5.504001 4.452089 7.326203 1.801558 0.000000 3.180126 3.897455 5.518980 4.273618 3.732693 3.154437 3.755244 6.239196 2.120141 4.381687 4.681076 3.192528 1.103881 4.886335 6.486825 5.028415 7.168627 1.801329 1.810042 0.000000 5.778466 3.262445 2.121914 3.726092 4.666371 6.749976 6.715915 3.365364 4.730342 2.628884 4.854845 3.417273 5.878636 3.518247 1.099805 4.844573 4.762080 6.537840 5.704171 6.544363 0.000000 6.401807 2.940788 2.146994 2.646167 4.329251 7.048881 7.542547 4.545847 5.060465 3.358890 5.772395 3.756290 5.993632 4.483648 1.103961 3.420469 5.972954 6.866842 5.669932 6.448149 1.803164 0.000000 7.285610 3.641561 2.060072 4.042650 4.710492 8.220285 8.153021 5.186336 5.900698 4.196274 6.578193 4.602445 6.775230 5.267142 1.100835 4.666142 6.565283 7.482897 6.317392 7.445367 1.822533 1.814542 0.000000 6.867195 3.641784 4.565915 2.060978 4.174237 6.759527 8.137053 7.015768 5.316431 5.222038 7.133803 4.706640 5.485824 6.339489 4.785713 1.099747 8.335547 6.580842 5.075991 5.298593 5.485176 3.978691 5.441844 0.000000 6.713018 2.890870 3.975832 2.143337 2.759312 6.858090 7.706653 7.336140 4.854908 5.223848 7.226932 4.376695 4.686857 6.480300 4.724804 1.104409 8.732989 5.696369 3.974916 4.677686 5.522348 4.275161 5.292004 1.812262 0.000000 7.399718 3.166443 3.503997 2.138361 3.645733 7.663968 8.521086 7.022481 5.634337 5.188105 7.481829 4.759148 5.876703 6.477797 3.749269 1.104314 8.460296 6.898004 5.236546 6.011980 4.690329 3.098940 4.126863 1.809019 1.809051 0.000000 5.511488 6.940349 6.624673 7.161783 8.353249 6.260912 6.337156 2.049560 6.215136 4.319939 3.706707 5.588042 7.673368 3.304164 5.910481 8.570854 1.098325 7.987436 8.193949 8.133311 4.859779 6.104129 6.578565 8.795000 9.284351 8.810852 0.000000 4.327281 6.681177 6.601862 7.209934 7.884790 5.296459 4.823531 2.135290 5.356981 4.016156 2.619660 5.052546 6.726760 2.760673 6.282778 8.690008 1.102335 6.823125 7.364258 7.251339 5.256418 6.628838 7.040629 9.004999 9.219942 9.073553 1.818497 0.000000 4.277274 6.699396 6.843853 6.792163 8.033773 4.729812 5.243341 2.135636 5.375651 4.007806 2.602199 5.063293 6.768716 2.747377 6.378960 8.221931 1.102259 7.065244 7.472221 7.047785 5.446072 6.420959 7.253417 8.322458 8.855938 8.678342 1.819165 1.799634 0.000000 C6H12N3O6PS 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 0 273.1194609999999 AuxInfo=1/0/N:13,17,15,16,14,12,10,11,9,5,6,7,8,3,4,2,1/E:(3,4)(11,12)(14,15)/CRV:5.3,6.3,7.2,8.2,10.1,11.1,12.1,16.4/rA:29SP4OOO1O1O1ONN2N2C3CC3CCCHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s1;;s1;;s1;s2s9s10;s9;s8s10s11;s3;s4;s8;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139464 0.2777704 0.2097813 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= 9045 NPrTT= 44942 LenC2= 7900 LenP2D= 24395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.95D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 204 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.43358350419 -1588.47518820298 -0.041604698783 -1587.59743484935 0.877753353630 -1587.99101190333 -0.393577053985 -1589.14247245460 -1.151460551267 -1588.70303186702 0.439440587572 -1589.17660017171 -0.473568304682 -1589.30471667034 -0.128116498630 -1589.31610004492 -0.011383374585 -1589.32521956952 -0.009119524597 -1589.32700401374 -0.001784444220 -1589.32704085799 -0.000036844249 -1589.32709061892 -0.000049760935 -1589.32709681467 -0.000006195743 -1589.32721527748 -0.000118462817 -1589.32721404188 0.000001235608 -1589.32721558815 -0.000001546277 -1589.32721571251 -0.000000124358 -1589.32721587795 -0.000000165443 -1589.32721590132 -0.000000023366 -1589.32721590371 -0.000000002387 -1589.32721590416 -0.000000000455 -1589.32721590426 -0.000000000096 -1589.32721590429 -0.000000000034 -1589.32721590431 -0.000000000020 -1589.32721590 25 1.583573915959e+03 -7.008664700954e+03 2.205385595325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138748. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.12D-14 1.11D-09 XBig12= 5.54D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.12D-14 1.11D-09 XBig12= 3.58D+02 5.27D+00. 87 vectors produced by pass 2 Test12= 1.12D-14 1.11D-09 XBig12= 1.60D+00 3.35D-01. 87 vectors produced by pass 3 Test12= 1.12D-14 1.11D-09 XBig12= 1.89D-03 6.90D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.11D-09 XBig12= 5.98D-07 9.43D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.11D-09 XBig12= 6.52D-11 7.52D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.11D-09 XBig12= 1.19D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.104 1.254 193.231 2.103 1.687 116.632 402.732 2.826 441.111 23.005 15.400 282.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.400S Fri Sep 1 22:28:39 2017 -88.33907 -76.51594 -18.84127 -18.81155 -18.80778 -18.80663 -18.80580 -18.76559 -14.09786 -14.06152 -14.03978 -10.07424 -10.04504 -9.97077 -9.96575 -9.95695 -9.95504 -7.92917 -6.48681 -5.94861 -5.94762 -5.94685 -4.70372 -4.70306 -4.70171 -1.03596 -1.01741 -0.98247 -0.94319 -0.94181 -0.92082 -0.89852 -0.87996 -0.84666 -0.71945 -0.68079 -0.67504 -0.66242 -0.64429 -0.61996 -0.55925 -0.54948 -0.51319 -0.48692 -0.47694 -0.47328 -0.46049 -0.45492 -0.43954 -0.42783 -0.42515 -0.41439 -0.41171 -0.40788 -0.40069 -0.39489 -0.39228 -0.37245 -0.34801 -0.34299 -0.32751 -0.32569 -0.30893 -0.30137 -0.28849 -0.28723 -0.27945 -0.27639 -0.27057 -0.26598 -0.26037 -0.25854 -0.24796 -0.24091 -0.15499 -0.12085 -0.09805 -0.05869 -0.03830 -0.03187 0.00546 0.00858 0.02554 0.02985 0.03319 0.05870 0.06785 0.08698 0.08939 0.09591 0.10572 0.12588 0.14136 0.14848 0.15090 0.15357 0.15678 0.15792 0.16456 0.17187 0.17659 0.18996 0.19828 0.20224 0.21129 0.22304 0.23507 0.23985 0.24564 0.25212 0.26596 0.27202 0.27843 0.28566 0.29046 0.31905 0.32701 0.34377 0.35326 0.36919 0.38202 0.38644 0.41728 0.42199 0.44119 0.46591 0.47492 0.48758 0.49073 0.50158 0.51568 0.53225 0.54861 0.58978 0.60960 0.62609 0.62744 0.63807 0.65271 0.67015 0.68223 0.69263 0.70706 0.71521 0.71850 0.73147 0.75290 0.76342 0.76666 0.77913 0.78999 0.80757 0.81632 0.82545 0.84232 0.85996 0.88316 0.89413 0.91793 0.92774 0.94234 0.97653 1.00537 1.02609 1.04387 1.04583 1.04989 1.05832 1.08028 1.08296 1.10059 1.10785 1.11886 1.14508 1.19614 1.25034 1.30420 1.31327 1.31657 1.39553 1.47827 1.52929 1.56788 1.68296 1.69850 4.63137 4.68212 4.73218 5.01010 5.05840 5.09148 6.22872 7.24066 22.35951 22.40523 22.47045 22.49070 22.50232 22.53078 31.41933 31.44787 31.50577 41.36882 41.40910 41.41640 41.46708 41.48049 41.51759 166.59512 191.45652 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 S P O O O O O O N N N C C C C C C H H H H H H H H H H H H 1.055449 1.323839 -0.487517 -0.511558 -0.614835 -0.462316 -0.467935 -0.221849 -0.294495 -0.011979 -0.366768 -0.068923 -0.626962 0.141090 -0.476008 -0.480068 -0.498458 0.268501 0.308502 0.264520 0.275712 0.234454 0.233903 0.247121 0.253006 0.232925 0.242583 0.253772 0.254294 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 S P O O O O O O N N N C C C C C C 1.055449 1.323839 -0.487517 -0.511558 -0.614835 -0.462316 -0.467935 -0.221849 -0.294495 -0.011979 -0.366768 -0.068923 0.214562 0.141090 0.268061 0.252983 0.252191 0.00000 -8.05506213e-01 1.44560151e+00 8.61143251e-01 2.06104393e+02 1.25384142e+00 1.93230733e+02 2.10318067e+00 1.68740804e+00 1.16631675e+02 -7.8405 -3.4189 -0.0024 -0.0013 -0.0010 7.9191 15.2356 17.6337 49.7267 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 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 13.9691 16.7376 49.6579 61.2409 75.7258 90.5066 91.2831 102.6416 118.2370 122.7915 128.1704 134.7220 155.0986 169.1549 176.6762 195.1030 207.0311 222.5751 240.7036 250.8061 267.3503 272.8083 323.9416 350.5188 357.5721 371.7827 381.9638 427.0400 450.7229 473.8420 513.9304 578.9178 616.9020 663.4563 676.0816 697.4778 711.0157 840.6212 876.7674 953.7110 954.9927 980.4846 982.7022 1002.1385 1031.7331 1110.5835 1112.7306 1113.9041 1116.4568 1129.4194 1131.5185 1133.4562 1153.9499 1253.6964 1307.8054 1405.0098 1423.1114 1427.6150 1433.0454 1440.2588 1447.1333 1451.5859 1458.7417 1460.6787 1463.4814 1473.3561 1476.4587 1478.0091 1530.9703 2965.0509 2988.0234 3001.5495 3011.0059 3069.8991 3090.1639 3090.8121 3114.7467 3116.7328 3133.4937 3140.2184 3157.9303 4.1254 6.0771 5.1298 2.3826 4.3801 1.3495 1.4065 1.9731 4.4880 2.0874 3.3651 1.4780 7.6137 1.3206 4.0599 4.5232 5.7278 6.1821 5.7384 4.1894 7.5231 7.5658 8.9499 9.8850 10.7392 7.6271 6.4547 7.1557 11.3225 9.0897 6.3573 11.1590 9.9196 9.6727 11.2011 12.0569 8.5635 11.5654 10.9021 11.0228 11.3027 8.9387 20.6504 7.6474 12.3014 1.2220 1.2585 1.2360 1.3322 1.2938 1.4848 1.3642 1.4229 6.6479 6.5685 3.4794 1.1941 1.1230 1.4838 1.2082 1.0542 1.0491 1.0504 1.0524 1.0550 1.0528 1.0775 1.0563 5.1940 1.0350 1.0295 1.0285 1.0291 1.0990 1.1030 1.1054 1.1037 1.1051 1.1038 1.1070 1.1055 0.0005 0.0010 0.0075 0.0053 0.0148 0.0065 0.0069 0.0122 0.0370 0.0185 0.0326 0.0158 0.1079 0.0223 0.0747 0.1014 0.1446 0.1804 0.1959 0.1553 0.3168 0.3318 0.5534 0.7156 0.8090 0.6211 0.5548 0.7688 1.3552 1.2024 0.9893 2.2035 2.2242 2.5086 3.0165 3.4558 2.5507 4.8152 4.9378 5.9071 6.0734 5.0630 11.7496 4.5250 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