Gaussian 09 GINC-KIMIK2020 CBGUSER 000135342 EM64L-G09RevD.01 10-Jul-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 185.03096099999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18440.inp" -scrdir="/scratch/" chk=000135342.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 000135342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 2 3 4 10 22 23 12 24 12 11 20 21 9 10 13 14 11 15 16 17 18 12 19 1.6098 1.61 1.4884 1.8067 0.9808 0.9809 1.3585 0.981 1.2247 1.465 1.0191 1.0192 1.5328 1.5239 1.0965 1.0957 1.5336 1.0985 1.0976 1.096 1.0958 1.5181 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 12 11 11 20 9 9 9 10 10 13 8 8 8 11 11 15 1 1 1 8 8 17 7 7 7 9 9 12 5 5 6 1 1 1 1 1 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 4 10 4 10 10 22 23 24 20 21 21 10 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 12 19 12 19 19 6 11 11 103.9975 116.2147 102.4564 116.1975 102.4569 113.6627 119.17 119.1644 111.8752 109.9436 110.2151 106.7184 112.1072 109.6366 110.5344 109.0553 108.7858 106.5547 112.7344 109.7216 108.7339 110.317 109.217 105.8714 113.6099 108.4522 107.6606 109.7685 109.8691 107.2648 109.5003 106.6448 109.1375 111.2727 111.498 108.6478 122.6588 112.2778 125.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 4 10 2 4 10 2 2 2 3 3 3 4 4 4 24 24 20 20 20 21 21 21 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 8 8 8 15 15 15 16 16 16 7 7 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 12 12 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 22 22 22 23 23 23 8 17 18 8 17 18 8 17 18 6 11 9 12 19 9 12 19 11 15 16 11 15 16 11 15 16 1 17 18 1 17 18 1 17 18 7 12 19 7 12 19 7 12 19 5 6 5 6 5 6 -75.3227 53.7186 178.2541 75.2932 -53.7585 -178.2838 -66.2047 56.1371 171.8959 -173.8113 -51.4695 64.2892 60.0026 -177.6556 -61.8969 0.5111 179.2689 177.2976 56.7943 -60.3994 59.9284 -60.5748 -177.7686 177.4332 -59.191 56.1717 56.1625 179.5383 -65.099 -61.0117 62.3641 177.7268 -177.5546 60.8341 -56.8902 -55.9501 -177.5613 64.7144 59.8925 -61.7187 -179.4431 64.6225 -177.7347 -56.2593 -58.4219 59.2209 -179.3037 -174.3912 -56.7484 64.727 -175.5644 3.1582 65.0764 -116.201 -58.0468 120.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4501 LenP2D= 14815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.34D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00316 0.00384 0.00449 0.00585 0.00999 0.01325 0.02230 0.02450 0.02996 0.03724 0.03772 0.03849 0.04040 0.04726 0.04852 0.04899 0.04999 0.05670 0.06211 0.07215 0.08014 0.08101 0.08351 0.09658 0.10666 0.12044 0.12207 0.12284 0.13925 0.15137 0.16057 0.16145 0.16204 0.16327 0.18210 0.19577 0.21558 0.21676 0.21920 0.22162 0.24758 0.24876 0.25681 0.29077 0.29265 0.30176 0.31472 0.33146 0.33958 0.34045 0.34089 0.34149 0.34209 0.34333 0.34714 0.40155 0.44559 0.44793 0.49253 0.50954 0.51221 0.51333 0.53064 0.62678 0.92837 RFO step: Lambda=-1.63855651D-07. 1 2 3 0.00188478 0.00000198 0.00000000 0.00000180 0.00000065 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.28373 3.28326 3.01650 3.50047 1.87238 1.87249 2.64892 1.88257 2.36308 2.76982 1.93641 1.94028 2.91590 2.91359 2.09427 2.08645 2.94653 2.09611 2.09130 2.08629 2.08758 2.91278 2.08947 1.84067 1.97678 1.75614 1.98814 1.74710 2.11822 1.99005 1.99338 1.91594 1.99207 1.96904 1.94051 1.93455 1.90990 1.89842 1.91647 1.92945 1.87391 1.94292 1.92003 1.92684 1.89624 1.90045 1.87580 1.96536 1.85207 1.84827 1.95033 1.95392 1.88744 1.93882 1.96998 1.90202 1.89490 1.88149 1.87353 2.13552 1.94752 2.19994 -1.75590 0.42956 2.71720 1.70449 -0.47389 -2.76193 -1.20712 0.93180 2.93527 -3.09198 -0.95306 1.05041 0.98839 3.12731 -1.15240 0.01300 -3.10858 -2.79069 1.35944 -0.72028 1.25536 -0.87770 -2.95741 -3.05525 -0.95228 1.11507 1.11177 -3.06844 -1.00109 -0.93048 1.17249 -3.04334 -3.07341 1.12711 -0.99312 -0.96113 -3.04379 1.11917 1.10330 -0.97937 -3.09960 1.11152 -2.99560 -0.97122 -1.00540 1.17067 -3.08813 -3.04343 -0.86736 1.15702 -2.79425 0.36825 1.33142 -1.78927 -0.69810 2.46440 0.00003 -0.00002 -0.00001 -0.00003 0.00005 0.00004 0.00002 -0.00003 -0.00009 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00006 0.00002 0.00003 -0.00006 -0.00007 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00006 -0.00007 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 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 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00045 0.00008 0.00011 0.00010 -0.00002 -0.00006 -0.00004 -0.00002 -0.00007 -0.00012 -0.00003 -0.00002 -0.00004 -0.00002 0.00016 -0.00005 -0.00003 -0.00002 -0.00006 -0.00017 -0.00008 -0.00032 0.00008 0.00023 0.00023 0.00027 -0.00049 -0.00053 -0.00036 -0.00007 0.00024 0.00020 -0.00007 0.00013 -0.00002 -0.00009 -0.00010 -0.00001 0.00009 0.00001 0.00004 -0.00009 -0.00004 0.00013 -0.00005 -0.00031 0.00010 -0.00004 0.00004 0.00003 0.00019 -0.00004 0.00006 -0.00009 -0.00009 -0.00007 0.00023 -0.00012 0.00000 0.00012 -0.00113 -0.00102 -0.00142 -0.00029 -0.00031 -0.00004 -0.00037 -0.00045 -0.00020 -0.00017 -0.00025 0.00000 -0.00039 -0.00047 -0.00022 -0.00003 0.00028 -0.00034 -0.00023 -0.00050 -0.00064 -0.00053 -0.00080 0.00103 0.00102 0.00093 0.00109 0.00108 0.00099 0.00105 0.00104 0.00094 0.00023 0.00029 -0.00001 0.00022 0.00029 -0.00002 0.00026 0.00032 0.00002 0.00075 0.00074 0.00092 0.00071 0.00070 0.00088 0.00073 0.00071 0.00090 0.00086 0.00119 0.00093 0.00127 0.00094 0.00127 -0.00003 -0.00017 -0.00006 -0.00012 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00010 0.00004 0.00005 0.00004 0.00006 0.00001 0.00007 -0.00016 0.00003 0.00003 0.00002 0.00002 -0.00006 -0.00003 -0.00002 -0.00018 0.00045 0.00010 0.00026 -0.00050 -0.00006 0.00012 0.00008 -0.00005 0.00000 0.00019 0.00004 0.00003 0.00000 -0.00003 -0.00010 0.00007 -0.00011 0.00015 0.00012 -0.00014 -0.00002 0.00000 -0.00017 0.00030 0.00008 -0.00007 -0.00006 -0.00005 -0.00031 0.00012 -0.00001 -0.00010 0.00018 0.00014 0.00016 -0.00012 -0.00003 -0.00118 -0.00120 -0.00161 -0.00160 -0.00141 -0.00104 -0.00055 -0.00054 -0.00043 -0.00071 -0.00070 -0.00058 -0.00074 -0.00073 -0.00061 0.00035 -0.00004 -0.00111 -0.00083 -0.00108 -0.00135 -0.00107 -0.00132 0.00055 0.00040 0.00057 0.00055 0.00040 0.00057 0.00045 0.00030 0.00047 0.00042 0.00020 0.00036 0.00045 0.00024 0.00039 0.00046 0.00024 0.00039 -0.00048 -0.00061 -0.00040 -0.00050 -0.00063 -0.00042 -0.00041 -0.00054 -0.00033 0.00099 0.00058 0.00138 0.00097 0.00115 0.00074 -0.00001 -0.00020 0.00039 -0.00003 0.00016 0.00012 0.00001 -0.00009 -0.00009 -0.00012 -0.00003 -0.00007 0.00001 0.00004 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00023 -0.00011 -0.00034 -0.00011 0.00068 0.00033 0.00054 -0.00099 -0.00059 -0.00024 0.00001 0.00020 0.00021 0.00012 0.00017 0.00001 -0.00009 -0.00014 -0.00011 0.00016 -0.00010 0.00019 0.00003 -0.00018 0.00011 -0.00005 -0.00048 0.00039 0.00004 -0.00003 -0.00003 0.00015 -0.00035 0.00018 -0.00009 -0.00020 0.00011 0.00037 0.00004 -0.00013 0.00009 -0.00232 -0.00222 -0.00303 -0.00189 -0.00172 -0.00107 -0.00093 -0.00099 -0.00063 -0.00088 -0.00094 -0.00058 -0.00113 -0.00120 -0.00084 0.00031 0.00025 -0.00145 -0.00107 -0.00158 -0.00199 -0.00160 -0.00212 0.00158 0.00142 0.00150 0.00164 0.00148 0.00155 0.00150 0.00134 0.00141 0.00064 0.00049 0.00034 0.00067 0.00052 0.00037 0.00071 0.00056 0.00041 0.00027 0.00013 0.00052 0.00021 0.00007 0.00046 0.00031 0.00017 0.00056 0.00184 0.00177 0.00231 0.00224 0.00209 0.00201 3.28371 3.28306 3.01689 3.50044 1.87254 1.87261 2.64893 1.88248 2.36299 2.76970 1.93638 1.94021 2.91590 2.91363 2.09424 2.08650 2.94653 2.09608 2.09130 2.08629 2.08754 2.91254 2.08936 1.84033 1.97668 1.75682 1.98847 1.74764 2.11722 1.98946 1.99313 1.91595 1.99227 1.96924 1.94063 1.93472 1.90991 1.89833 1.91633 1.92934 1.87407 1.94282 1.92023 1.92687 1.89606 1.90056 1.87575 1.96488 1.85246 1.84831 1.95030 1.95389 1.88759 1.93847 1.97017 1.90192 1.89470 1.88160 1.87390 2.13557 1.94739 2.20003 -1.75821 0.42734 2.71417 1.70260 -0.47561 -2.76300 -1.20805 0.93081 2.93464 -3.09286 -0.95401 1.04983 0.98726 3.12611 -1.15324 0.01332 -3.10833 -2.79214 1.35837 -0.72186 1.25337 -0.87930 -2.95953 -3.05367 -0.95086 1.11657 1.11342 -3.06696 -0.99953 -0.92897 1.17383 -3.04192 -3.07277 1.12760 -0.99277 -0.96045 -3.04327 1.11954 1.10401 -0.97881 -3.09918 1.11179 -2.99547 -0.97070 -1.00519 1.17074 -3.08767 -3.04311 -0.86719 1.15758 -2.79240 0.37002 1.33373 -1.78703 -0.69601 2.46641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.007579 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.470485e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 2 3 4 10 22 23 12 24 12 11 20 21 9 10 13 14 11 15 16 17 18 12 19 1.7377 1.7374 1.5963 1.8524 0.9908 0.9909 1.4017 0.9962 1.2505 1.4657 1.0247 1.0268 1.543 1.5418 1.1082 1.1041 1.5592 1.1092 1.1067 1.104 1.1047 1.5414 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 12 11 11 20 9 9 9 10 10 13 8 8 8 11 11 15 1 1 1 8 8 17 7 7 7 9 9 12 5 5 6 1 1 1 1 1 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 4 10 4 10 10 22 23 24 20 21 21 10 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 12 19 12 19 19 6 11 11 105.4626 113.2614 100.6197 113.9122 100.1013 121.3648 114.0212 114.2122 109.7753 114.137 112.8176 111.183 110.8418 109.4292 108.7712 109.8056 110.5493 107.3672 111.3213 110.0097 110.3999 108.6465 108.8877 107.4754 112.6069 106.1159 105.8979 111.7455 111.9511 108.1425 111.0862 112.8717 108.9776 108.57 107.8012 107.3455 122.3566 111.5848 126.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 4 10 2 4 10 2 2 2 3 3 3 4 4 4 24 24 20 20 20 21 21 21 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 8 8 8 15 15 15 16 16 16 7 7 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 2 2 2 3 3 3 10 10 10 10 10 10 10 10 10 12 12 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 22 22 22 23 23 23 8 17 18 8 17 18 8 17 18 6 11 9 12 19 9 12 19 11 15 16 11 15 16 11 15 16 1 17 18 1 17 18 1 17 18 7 12 19 7 12 19 7 12 19 5 6 5 6 5 -100.6055 24.6118 155.6841 97.66 -27.1518 -158.2468 -69.1627 53.3882 168.1788 -177.1575 -54.6065 60.184 56.6308 179.1817 -66.0277 0.745 -178.1085 -159.895 77.89 -41.2691 71.9268 -50.2882 -169.4473 -175.053 -54.5618 63.8889 63.6999 -175.8089 -57.3582 -53.3123 67.1789 -174.3704 -176.0935 64.5785 -56.9014 -55.0685 -174.3965 64.1236 63.2142 -56.1139 -177.5937 63.6854 -171.6353 -55.6466 -57.605 67.0743 -176.937 -174.3756 -49.6963 66.2924 -160.0986 21.0992 76.2847 -102.5175 -39.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.03096099999993 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.609794 0.000000 1.609976 2.537171 0.000000 1.488437 2.631302 2.631213 0.000000 6.962840 7.546572 7.914547 7.228542 0.000000 7.564787 7.678142 8.605580 8.053362 2.267384 0.000000 5.631009 5.445543 6.911556 6.077743 3.617208 2.672088 0.000000 2.791394 3.207909 4.053075 3.315368 4.363163 4.809770 3.011673 0.000000 4.175161 4.606373 5.198793 4.729912 2.968794 3.468265 2.449048 1.532801 0.000000 1.806707 2.666516 2.666660 2.763737 5.320710 5.969566 4.414333 1.523908 2.535730 0.000000 5.341926 5.582933 6.554310 5.671720 2.390320 2.437178 1.464952 2.553079 1.533576 3.907484 0.000000 6.653251 6.955482 7.715582 7.038538 1.358495 1.224699 2.392615 3.893731 2.519057 5.053293 1.518062 0.000000 2.946519 3.559545 4.369286 2.937012 4.493038 5.189204 3.362711 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1.019146 3.944824 3.343307 5.392602 2.050184 2.560840 4.134871 3.627745 3.622959 4.175625 5.585833 5.926907 2.392691 0.000000 5.859513 5.557647 6.987171 6.526548 3.883261 2.573269 1.019227 3.352341 2.653958 4.551972 2.053483 2.595137 3.963586 2.972470 2.462651 3.628209 4.458712 5.166724 2.949348 1.635576 0.000000 2.256648 0.980785 2.938132 2.949568 8.470408 8.557136 6.220337 4.116570 5.548905 3.606133 6.447090 7.854421 4.343670 3.646963 5.694123 6.131199 3.774672 4.483593 6.602333 7.051528 6.355487 0.000000 2.256828 2.937929 0.980877 2.949603 8.861696 9.550980 7.763960 4.925363 6.141094 3.606336 7.457527 8.659183 5.149650 5.109794 6.249543 6.231966 3.740711 3.812484 7.621205 8.720320 7.858801 3.023049 0.000000 7.884801 8.460278 8.770116 8.184601 0.980984 2.387955 4.338105 5.301493 3.857089 6.202148 3.262994 1.949589 5.471028 5.884900 4.071572 3.500483 6.375293 5.963753 3.544537 4.413271 4.487815 9.394447 9.727278 0.000000 2.0972983 0.2642664 0.2531311 -18.71918 -13.97441 -10.03733 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2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74219 1.22741 0.95233 1.02848 1.05060 0.10374 1.83383 1.82883 1.83427 0.16430 0.16662 0.16454 0.61549 0.54153 0.60526 0.39903 0.28517 0.15696 1.13217 0.85966 0.92160 0.94489 1.15017 1.07730 1.28606 0.43659 0.33802 0.54301 1.13218 0.85965 0.92267 0.94170 1.02456 1.26763 1.22076 0.28035 0.53146 0.50670 1.13252 0.85918 0.95255 0.98828 1.19222 1.17699 1.03182 0.48630 0.46953 0.33116 1.13229 0.85943 0.95170 0.86565 1.14728 1.07885 1.25130 0.34877 0.27138 0.48800 1.13248 0.85921 0.97457 0.83365 1.14219 1.22863 1.02881 0.29352 0.39123 0.33648 1.15936 0.83104 0.84165 0.78461 1.15170 0.93849 0.98277 0.43762 0.21982 0.17947 1.17422 0.81425 0.72186 0.60931 0.83510 0.93602 0.91498 0.01258 0.15232 0.13540 1.17426 0.81417 0.72704 0.61861 0.85262 0.92364 0.90014 0.04094 0.20230 0.15189 1.17411 0.81422 0.70806 0.77167 0.87463 0.93854 0.93769 0.11537 0.24265 0.22578 1.17430 0.81406 0.73494 0.57172 0.86933 0.81071 0.94269 0.06053 0.02189 0.22750 1.17462 0.81378 0.81279 0.21943 0.91327 0.79447 0.74775 0.13740 0.11043 0.16392 0.51520 0.25790 0.51235 0.22004 0.51660 0.27544 0.51525 0.25500 0.50804 0.22337 0.50823 0.21600 0.51573 0.21045 0.50867 0.21125 0.50672 0.23002 0.46970 0.13172 0.46938 0.13368 0.47814 0.14102 0.5329 -0.3166 -2.0389 2.1311 -60.3681 -77.5921 -86.0672 14.2411 -11.3745 2.3219 14.3077 -2.9163 -11.3914 14.2411 -11.3745 2.3219 70.6188 0.4527 -6.7486 -31.9424 2.8211 -18.1997 -58.2926 5.7000 -2.1415 -1.4201 -3333.9837 -436.3910 -283.1654 386.8198 -256.8066 58.2685 -4.3120 -27.0780 -2.7895 -636.2489 -878.9117 -127.8492 54.0742 22.2252 8.8689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.03096099999993 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737673 0.000000 1.737428 2.765500 0.000000 1.596264 2.785399 2.795537 0.000000 7.050318 7.678579 8.107212 7.423784 0.000000 7.565576 7.727373 8.587683 8.285439 2.324831 0.000000 5.657639 5.422325 6.999909 6.303967 3.705785 2.898828 0.000000 2.829160 3.295480 4.168475 3.532834 4.395944 4.804165 3.033708 0.000000 4.216668 4.689559 5.286688 4.965919 3.080741 3.398318 2.494799 1.543026 0.000000 1.852369 2.763541 2.752973 3.009542 5.444697 5.881679 4.403986 1.541803 2.539874 0.000000 5.389521 5.614904 6.666578 5.924544 2.435247 2.491588 1.465726 2.561588 1.559235 3.927349 0.000000 6.691010 7.023568 7.799411 7.262357 1.401750 1.250486 2.506068 3.895502 2.517502 5.056394 1.541375 0.000000 2.980453 3.675253 4.485624 3.142271 4.418979 5.242770 3.464825 1.108239 2.178712 2.182489 2.828491 4.171691 0.000000 3.062144 2.907587 4.500582 3.831771 4.955481 4.947580 2.626415 1.104102 2.167120 2.188896 2.732341 4.195751 1.782614 0.000000 4.515156 4.801734 5.337778 5.545180 3.585860 3.305361 2.719241 2.186914 1.109213 2.743623 2.183466 2.797487 3.098555 2.553937 0.000000 4.523078 5.337462 5.428261 5.130741 2.700982 3.647693 3.434221 2.189999 1.106667 2.823782 2.184743 2.655597 2.505374 3.089316 1.786704 0.000000 2.405298 2.833185 2.831657 3.848603 5.835232 5.895818 4.533597 2.203922 2.847908 1.104017 4.255565 5.271760 3.111074 2.531055 2.600194 3.265195 0.000000 2.402645 3.704667 2.880542 3.274886 5.304497 6.064205 5.039712 2.207014 2.790053 1.104701 4.270754 5.177227 2.575776 3.117984 3.053882 2.623747 1.788504 0.000000 5.436140 5.782633 6.853991 5.666922 2.530112 3.255022 2.103566 2.740418 2.169774 4.200019 1.105699 2.148167 2.551622 2.983614 3.081187 2.530924 4.767051 4.480825 0.000000 6.387805 6.074718 7.831184 6.872182 4.032308 3.223885 1.024705 3.830340 3.395228 5.279253 2.103977 2.916091 4.052938 3.354908 3.724501 4.244389 5.484448 5.920609 2.352635 0.000000 6.064350 5.714933 7.242468 6.912487 4.052193 2.669564 1.026750 3.546972 2.835119 4.706655 2.090405 2.694694 4.197401 3.110030 2.642209 3.784687 4.596785 5.353623 2.979667 1.692512 0.000000 2.324431 0.990823 3.311037 2.870051 8.404269 8.489971 6.020599 4.041300 5.499741 3.646790 6.293906 7.760204 4.233417 3.575482 5.695835 6.153576 3.815301 4.537914 6.348311 6.557902 6.380364 0.000000 2.326498 3.289672 0.990878 2.896202 8.934591 9.518122 7.864753 4.992573 6.178492 3.646677 7.525068 8.687148 5.167183 5.308809 6.295657 6.276187 3.815276 3.698045 7.627239 8.655029 8.156421 3.583893 0.000000 7.951072 8.587744 8.920122 8.366054 0.996213 2.411010 4.452108 5.319998 3.926557 6.287712 3.306943 1.975415 5.395258 5.873033 4.259515 3.493768 6.599070 6.085394 3.486489 4.729432 4.650503 9.341247 9.760494 0.000000 1.8624650 0.2571847 0.2476698 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4485 LenP2D= 14660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.37D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -968.434626352417 -968.610519506367 -0.175893153950 -968.727574521484 -0.117055015116 -967.659409480108 1.068165041375 -968.914726963405 -1.255317483297 -968.973900853971 -0.059173890566 -968.995053333162 -0.021152479191 -968.998317195059 -0.003263861897 -968.998498673678 -0.000181478619 -968.998504112905 -0.000005439227 -968.998587503988 -0.000083391084 -968.998587262446 0.000000241542 -968.998587636041 -0.000000373594 -968.998587661425 -0.000000025385 -968.998587677368 -0.000000015942 -968.998587678305 -0.000000000937 -968.998587678466 -0.000000000161 -968.998587678464 0.000000000001 -968.998587678479 -0.000000000015 -968.998587678 19 9.665004712530e+02 -3.987678129334e+03 1.201039115436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09640809e-01 -1.24559020e-01 -8.02181242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.063993566 -0.016777558 -0.036299438 0.003870369 0.068783271 -0.018478765 0.043746122 -0.032603002 -0.045981553 0.025181506 -0.019343175 0.110976779 0.008176667 -0.026561317 0.009588889 -0.031359472 0.021089619 -0.020478485 0.010219632 0.009217600 0.009199433 0.001534949 0.007282645 0.004346367 0.007202284 -0.009070127 0.004178569 -0.011711747 -0.005184107 -0.015552049 -0.001171343 0.014364892 -0.012597618 0.018007443 -0.011808583 0.013301384 -0.000863135 -0.001026710 0.007537545 -0.003515378 0.006268139 0.000588232 -0.002596769 0.003694812 -0.006639552 -0.001896115 -0.006396969 0.001517389 0.001315614 0.000382288 -0.006057617 0.003137772 -0.006356861 0.000924581 0.003008526 -0.003738655 0.005665526 -0.003918271 0.007657879 0.006287876 0.002084047 0.002339380 -0.009276571 -0.000061444 0.006596198 0.002030070 0.004704538 -0.004778206 -0.000975752 -0.011102228 -0.004031452 -0.003805242 0.110976779 0.021935955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.038654837408 -969.038670867257 -0.000016029849 -969.038669984273 0.000000882984 -969.038671062505 -0.000001078232 -969.038671129589 -0.000000067084 -969.038671141658 -0.000000012069 -969.038671142204 -0.000000000546 -969.038671142252 -0.000000000048 -969.038671142259 -0.000000000007 -969.038671142 9 9.651840462027e+02 -3.939007442600e+03 1.177614496275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -76.495059 -18.821216 -18.792214 -18.791613 -18.778315 -18.742346 -13.988371 -10.042786 -9.960557 -9.930740 -9.914380 -9.909623 -6.466057 -4.683286 -4.682813 -4.679971 -1.026138 -0.967904 -0.947027 -0.932562 -0.873382 -0.825457 -0.741221 -0.691237 -0.637959 -0.580337 -0.545662 -0.538058 -0.492111 -0.475542 -0.452747 -0.442614 -0.426141 -0.415730 -0.408956 -0.396535 -0.390119 -0.367239 -0.355654 -0.344036 -0.342245 -0.331876 -0.314560 -0.309179 -0.303271 -0.291406 -0.285830 -0.275347 -0.244904 -0.237470 -0.235898 -0.197910 -0.062334 -0.036114 0.009062 0.025841 0.026595 0.054823 0.063188 0.074744 0.081041 0.099398 0.105220 0.108362 0.123582 0.137615 0.148403 0.152249 0.160718 0.168240 0.188265 0.199810 0.215747 0.221126 0.236949 0.249186 0.272755 0.294566 0.299035 0.315234 0.336074 0.355533 0.363239 0.387686 0.398221 0.400944 0.425958 0.437135 0.450954 0.451758 0.470126 0.482537 0.493301 0.507232 0.540609 0.578976 0.584729 0.587025 0.618745 0.626012 0.633897 0.655179 0.693320 0.714071 0.728534 0.744262 0.765723 0.775119 0.790872 0.796170 0.810124 0.829210 0.842785 0.864991 0.889854 0.895257 0.923868 0.958925 0.965111 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1.512640 1.666430 2.237425 1.408398 1.573706 1.516254 1.545840 1.549274 1.625531 1.800808 2.313117 2.023024 2.245086 2.513424 2.478266 2.678650 2.425030 2.614935 2.391229 2.348362 2.151188 2.242101 2.211982 2.650274 2.560406 2.372115 2.485522 2.539968 2.640870 2.480658 2.469940 2.449341 2.715289 2.720477 2.819654 2.785355 2.810972 2.920233 2.952453 3.141970 2.897292 2.488266 3.083208 2.979069 2.992797 2.706266 2.952328 2.661372 2.634990 2.698112 2.686726 2.736823 2.780324 2.884925 3.013504 4.348227 3.324735 3.612788 4.556411 4.815077 5.112785 4.965230 11.478126 11.499102 11.517064 25.418685 57.406432 57.411738 57.403781 57.389804 57.374708 80.073827 105.857801 105.854414 105.851979 105.844483 105.845577 431.381472 9.651840462027D+02 PT1188.800S 2017-07-10T06:47:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O N C C C C C H H H H H H H H H H H H 1.299420 -0.689458 -0.687644 -0.620547 -0.394646 -0.220770 -0.526529 -0.306045 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74229 1.22726 0.95446 1.02680 1.05665 0.25017 1.83189 1.82671 1.83054 0.16497 0.16698 0.16479 0.58410 0.51029 0.57206 0.39167 0.30893 0.15201 1.13238 0.85950 0.93716 0.95768 1.21092 1.01407 1.20667 0.49609 0.35774 0.50111 1.13239 0.85949 0.93765 0.95645 1.03501 1.24378 1.15283 0.31756 0.53550 0.50404 1.13273 0.85905 0.96556 1.00262 1.17596 1.17719 0.95650 0.50512 0.49728 0.35671 1.13238 0.85937 0.95468 0.88587 1.14161 1.07432 1.22721 0.36731 0.30146 0.47030 1.13255 0.85915 0.97846 0.84640 1.12881 1.21078 1.03399 0.31761 0.41518 0.30512 1.15929 0.83118 0.83171 0.77532 1.20862 0.91381 0.96010 0.53920 0.19019 0.16455 1.17426 0.81426 0.72171 0.62450 0.82793 0.94055 0.89861 0.01776 0.16231 0.11752 1.17432 0.81416 0.72663 0.63026 0.84109 0.91108 0.89927 0.04317 0.19069 0.16503 1.17422 0.81421 0.71107 0.79217 0.83964 0.93761 0.92478 0.11120 0.25701 0.22073 1.17435 0.81410 0.73152 0.58488 0.85682 0.80101 0.93915 0.06475 0.00750 0.20442 1.17475 0.81376 0.81280 0.26742 0.87640 0.77041 0.75636 0.13608 0.11849 0.13772 0.51090 0.27363 0.50628 0.21836 0.51170 0.27855 0.51190 0.25941 0.50279 0.20736 0.50470 0.21530 0.51157 0.23764 0.50140 0.21320 0.49705 0.22038 0.47132 0.13926 0.47089 0.14051 0.47230 0.14732 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 P O O O O O N C C C C C H H H H H H H H H H H H 1.237414 -0.673331 -0.674701 -0.628726 -0.414507 -0.228026 -0.573966 -0.299412 -0.395695 -0.782636 -0.178514 0.135827 0.215473 0.275354 0.209745 0.228687 0.289857 0.280000 0.250789 0.285398 0.282573 0.389415 0.388602 0.380380 0.00000 -3.78354124e-01 -6.58693631e-02 -1.00053665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9617 -0.1674 -0.2543 1.0087 -72.4786 -73.5556 -88.1160 7.0010 -9.1986 5.2585 5.5715 4.4945 -10.0659 7.0010 -9.1986 5.2585 5.8847 6.4815 1.5751 -38.6231 -11.0348 14.7998 -57.8701 10.4403 6.6394 6.5947 -3753.2647 -432.9711 -331.3766 204.1313 -227.1966 22.1218 17.6497 -27.8400 3.1813 -616.8715 -959.2739 -136.3585 77.5649 25.4009 -2.3451 0 -969.0386711 7.046E-9 3.059E-5 4.142243,3.3415325,-7.4837755,5.2050984,-6.838944,3.9095739 C01 [X(C5H12N1O5P1)] -0.3783541 -0.0658694 -0.1000537 @ -0.000001562 -0.000020850 -0.000029999 0.000039099 0.000017126 -0.000093337 -0.000068910 -0.000066467 0.000003616 -0.000030825 0.000007013 -0.000004820 -0.000031669 -0.000011239 0.000015294 0.000053071 -0.000036005 0.000064570 -0.000006633 -0.000021232 0.000007101 -0.000014738 -0.000007848 0.000021749 -0.000006677 0.000006317 0.000004342 0.000039473 -0.000016389 0.000043168 -0.000027393 0.000004015 0.000012434 -0.000041110 0.000047941 -0.000097442 -0.000000495 -0.000004394 -0.000006719 0.000004984 0.000015032 -0.000017709 -0.000013185 -0.000006103 0.000016500 0.000006894 -0.000009876 0.000001043 -0.000015248 0.000000765 -0.000003301 -0.000006393 0.000006056 0.000001043 0.000016249 0.000030036 -0.000026747 0.000003878 0.000008570 -0.000022471 0.000031523 -0.000007682 0.000007829 -0.000000644 0.000002274 0.000068261 0.000047266 0.000052899 0.000015426 0.000023046 0.000010039 0.000020168 185.03096099999993 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000135342 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H12NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.03096099999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21792.inp" -scrdir="/scratch/" chk=000135342-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000096 0.000036 0.042821 0.011629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.969386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.1701950597 152 348 152 52 52 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 24 24 24 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 0 185.03096099999993 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737673 0.000000 1.737427 2.765500 0.000000 1.596264 2.785399 2.795536 0.000000 7.050318 7.678580 8.107212 7.423784 0.000000 7.565576 7.727373 8.587683 8.285440 2.324831 0.000000 5.657639 5.422326 6.999909 6.303967 3.705785 2.898828 0.000000 2.829161 3.295481 4.168475 3.532834 4.395944 4.804165 3.033708 0.000000 4.216669 4.689560 5.286688 4.965919 3.080740 3.398318 2.494799 1.543026 0.000000 1.852370 2.763542 2.752973 3.009543 5.444697 5.881679 4.403986 1.541804 2.539874 0.000000 5.389522 5.614904 6.666578 5.924544 2.435247 2.491588 1.465726 2.561588 1.559235 3.927349 0.000000 6.691011 7.023568 7.799411 7.262357 1.401749 1.250486 2.506068 3.895501 2.517502 5.056394 1.541375 0.000000 2.980453 3.675254 4.485624 3.142272 4.418979 5.242770 3.464826 1.108239 2.178713 2.182490 2.828491 4.171691 0.000000 3.062144 2.907587 4.500582 3.831771 4.955481 4.947581 2.626416 1.104101 2.167120 2.188895 2.732342 4.195751 1.782614 0.000000 4.515156 4.801735 5.337779 5.545181 3.585859 3.305361 2.719241 2.186914 1.109213 2.743623 2.183466 2.797487 3.098556 2.553938 0.000000 4.523079 5.337463 5.428262 5.130742 2.700981 3.647693 3.434221 2.189999 1.106668 2.823783 2.184743 2.655597 2.505375 3.089316 1.786704 0.000000 2.405298 2.833186 2.831657 3.848604 5.835232 5.895818 4.533597 2.203922 2.847908 1.104017 4.255565 5.271760 3.111075 2.531055 2.600195 3.265195 0.000000 2.402645 3.704668 2.880542 3.274885 5.304497 6.064206 5.039712 2.207014 2.790053 1.104701 4.270754 5.177227 2.575776 3.117983 3.053882 2.623748 1.788504 0.000000 5.436140 5.782633 6.853991 5.666923 2.530112 3.255022 2.103566 2.740417 2.169775 4.200019 1.105700 2.148167 2.551622 2.983615 3.081188 2.530925 4.767051 4.480826 0.000000 6.387805 6.074718 7.831183 6.872182 4.032307 3.223885 1.024705 3.830339 3.395228 5.279252 2.103977 2.916090 4.052938 3.354908 3.724500 4.244389 5.484447 5.920609 2.352634 0.000000 6.064350 5.714933 7.242468 6.912487 4.052192 2.669564 1.026750 3.546972 2.835119 4.706655 2.090405 2.694695 4.197401 3.110030 2.642209 3.784687 4.596785 5.353623 2.979666 1.692512 0.000000 2.324431 0.990822 3.311037 2.870052 8.404269 8.489971 6.020599 4.041300 5.499741 3.646791 6.293906 7.760204 4.233417 3.575481 5.695835 6.153576 3.815302 4.537914 6.348311 6.557901 6.380364 0.000000 2.326497 3.289672 0.990879 2.896202 8.934592 9.518122 7.864753 4.992574 6.178492 3.646678 7.525069 8.687148 5.167184 5.308809 6.295658 6.276187 3.815276 3.698045 7.627239 8.655028 8.156421 3.583894 0.000000 7.951072 8.587744 8.920121 8.366054 0.996212 2.411010 4.452107 5.319998 3.926557 6.287712 3.306942 1.975414 5.395257 5.873033 4.259515 3.493767 6.599070 6.085394 3.486488 4.729431 4.650502 9.341246 9.760494 0.000000 C5H12NO5P 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 0 185.03096099999993 AuxInfo=1/0/N:8,9,10,11,12,7,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,11.1,12.4/rA:24P4OOO1OO1NCCCCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s1s8;s7s9;s5s6s11;s8;s8;s9;s9;s10;s10;s11;s7;s7;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8624648 0.2571847 0.2476698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4485 LenP2D= 14660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.37D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -968.470211794292 -968.625006786905 -0.154794992613 -968.570262160724 0.054744626181 -967.789067088767 0.781195071957 -967.789163639242 -0.000096550475 -966.825281583961 0.963882055281 -967.835998747175 -1.010717163213 -965.209426038832 2.626572708343 -968.841202711811 -3.631776672979 -968.913975082120 -0.072772370309 -968.979895414757 -0.065920332637 -969.030207250161 -0.050311835404 -969.038277067328 -0.008069817167 -969.038610743105 -0.000333675777 -969.038651470779 -0.000040727674 -969.038656598829 -0.000005128050 -969.038656882365 -0.000000283536 -969.038656944710 -0.000000062345 -969.038656946377 -0.000000001667 -969.038656946524 -0.000000000147 -969.038656946540 -0.000000000016 -969.038656946543 -0.000000000004 -969.038656947 22 9.651840881489e+02 -3.939007424284e+03 1.177614484129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.93D-15 1.33D-09 XBig12= 1.20D+02 3.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.93D-15 1.33D-09 XBig12= 4.51D+01 1.63D+00. 72 vectors produced by pass 2 Test12= 6.93D-15 1.33D-09 XBig12= 8.00D-02 3.80D-02. 72 vectors produced by pass 3 Test12= 6.93D-15 1.33D-09 XBig12= 2.59D-05 7.54D-04. 44 vectors produced by pass 4 Test12= 6.93D-15 1.33D-09 XBig12= 3.10D-09 6.22D-06. 8 vectors produced by pass 5 Test12= 6.93D-15 1.33D-09 XBig12= 4.90D-13 7.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.057 0.359 93.352 5.378 -2.001 86.394 162.128 -7.846 167.301 19.450 -20.936 181.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT749.100S 2017-07-10T06:50:55.000+02:00 -76.49506 -18.82122 -18.79222 -18.79161 -18.77832 -18.74234 -13.98837 -10.04279 -9.96055 -9.93074 -9.91438 -9.90962 -6.46606 -4.68329 -4.68281 -4.67997 -1.02614 -0.96790 -0.94703 -0.93256 -0.87338 -0.82546 -0.74122 -0.69124 -0.63796 -0.58034 -0.54566 -0.53806 -0.49211 -0.47554 -0.45275 -0.44261 -0.42614 -0.41573 -0.40896 -0.39653 -0.39012 -0.36724 -0.35565 -0.34404 -0.34224 -0.33188 -0.31456 -0.30918 -0.30327 -0.29141 -0.28583 -0.27535 -0.24491 -0.23747 -0.23590 -0.19791 -0.06233 -0.03611 0.00907 0.02584 0.02660 0.05483 0.06319 0.07475 0.08105 0.09940 0.10522 0.10836 0.12358 0.13762 0.14840 0.15225 0.16072 0.16824 0.18827 0.19981 0.21575 0.22112 0.23695 0.24919 0.27276 0.29457 0.29904 0.31524 0.33608 0.35554 0.36326 0.38769 0.39823 0.40095 0.42596 0.43714 0.45096 0.45176 0.47014 0.48255 0.49331 0.50723 0.54061 0.57898 0.58473 0.58703 0.61875 0.62601 0.63390 0.65517 0.69332 0.71407 0.72853 0.74426 0.76572 0.77512 0.79088 0.79618 0.81014 0.82921 0.84279 0.86499 0.88986 0.89526 0.92387 0.95893 0.96511 0.98383 1.00407 1.01063 1.03074 1.08045 1.09033 1.13804 1.16652 1.22324 1.26320 1.36209 1.38705 1.44523 1.47817 1.59159 1.68062 1.69048 4.62281 4.65018 4.70066 6.19980 22.40201 22.52797 22.57968 22.62606 22.66287 31.46480 41.39226 41.44466 41.45319 41.51462 41.52096 166.55482 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 P O O O O O N C C C C C H H H H H H H H H H H H 1.237486 -0.673349 -0.674704 -0.628749 -0.414518 -0.228043 -0.573970 -0.299425 -0.395671 -0.782665 -0.178443 0.135827 0.215470 0.275355 0.209734 0.228673 0.289859 0.280001 0.250772 0.285398 0.282566 0.389410 0.388602 0.380385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O N C C C C C 1.237486 -0.283938 -0.286102 -0.628749 -0.034134 -0.228043 -0.006006 0.191400 0.042735 -0.212805 0.072329 0.135827 0.00000 -3.79341901e-01 -5.67517955e-02 -1.01910727e-01 1.23057167e+02 3.58722064e-01 9.33521793e+01 5.37841892e+00 -2.00133811e+00 8.63936535e+01 -7.0793 -0.0020 -0.0016 -0.0011 3.9946 4.8072 19.1612 33.3658 39.3250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0619 33.2715 39.3092 62.4056 86.2471 116.9623 126.7994 134.5900 197.0736 199.9080 237.4301 256.6738 289.9218 299.4852 332.7643 343.9501 360.4982 379.2513 416.9417 497.2801 589.4443 607.7395 644.1675 678.4063 703.0484 721.0007 738.2376 768.6378 822.3720 851.0330 943.2928 980.6985 985.5183 1009.4386 1031.8595 1050.4342 1067.2123 1072.1829 1122.4820 1144.6718 1215.2912 1230.9906 1253.1940 1281.3115 1292.1266 1306.4465 1323.9810 1358.3245 1364.9011 1420.3006 1463.0872 1488.8446 1653.3361 1656.3259 2977.6105 2993.9355 3024.6980 3028.9554 3046.4301 3072.0009 3099.0945 3451.4528 3501.8985 3574.6230 3593.4370 3596.6860 6.9553 6.3915 6.4643 5.2851 3.3303 2.2043 4.1936 2.0670 2.6863 1.4071 2.8446 3.8867 2.5923 4.2355 2.3795 4.1296 1.5710 2.7116 5.0820 3.0146 1.7335 2.0806 5.9347 1.7049 4.0553 7.6923 1.9040 1.7416 1.5155 3.9991 2.7282 2.1964 1.1987 1.5093 2.9203 3.0286 2.1279 1.9016 1.5048 2.5199 1.3553 1.4686 1.3209 1.3935 1.4091 1.1829 1.3396 1.4709 1.3866 1.0783 1.0777 1.0852 1.1284 6.9256 1.0617 1.0632 1.0587 1.0861 1.0960 1.1010 1.1041 1.0456 1.0641 1.0967 1.0659 1.0663 0.0015 0.0042 0.0059 0.0121 0.0146 0.0178 0.0397 0.0221 0.0615 0.0331 0.0945 0.1509 0.1284 0.2238 0.1552 0.2878 0.1203 0.2298 0.5205 0.4392 0.3549 0.4528 1.4509 0.4623 1.1810 2.3560 0.6114 0.6062 0.6039 1.7065 1.4303 1.2446 0.6859 0.9061 1.8320 1.9690 1.4279 1.2880 1.1171 1.9454 1.1793 1.3112 1.2222 1.3479 1.3861 1.1896 1.3836 1.5990 1.5219 1.2817 1.3593 1.4172 1.8173 11.1944 5.5460 5.6149 5.7068 5.8709 5.9930 6.1221 6.2477 7.3386 7.6887 8.2563 8.1096 8.1269 0.7761 0.8420 0.9285 0.2505 0.7782 0.2893 3.4210 11.2379 1.2916 42.9683 5.8847 8.7862 39.9909 5.6563 133.1311 72.8198 156.4638 21.2464 4.4485 12.9715 84.6624 54.9494 57.7643 246.2615 39.9117 272.8756 22.5075 97.1319 3.9016 27.3816 0.4464 1.6357 35.2719 11.9252 228.4350 20.1851 21.0630 65.2683 80.7609 24.6915 13.7904 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