Gaussian 09 GINC-KIMIK2030 CBGUSER 000228613 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11524.inp" -scrdir="/scratch/" chk=000228613.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228613 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 4 6 6 7 8 9 10 13 9 11 10 14 12 16 13 19 15 20 15 17 21 22 18 23 18 24 25 1.2314 1.219 1.2197 1.4011 1.4023 1.3532 1.3699 1.4772 1.4464 1.4316 1.4368 1.4379 1.4478 1.4389 1.3721 1.1033 1.359 1.0948 1.4424 1.3652 1.0955 1.098 1.3665 1.0935 1.4344 1.0905 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 9 2 2 3 4 4 9 4 4 10 5 5 7 5 5 8 7 7 13 9 9 15 6 6 11 8 8 17 12 12 13 10 10 18 14 14 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 10 3 13 13 9 11 11 10 14 14 7 12 12 8 16 16 13 19 19 15 20 20 11 15 15 17 21 21 13 22 22 18 23 23 18 24 24 17 25 25 120.9167 121.2406 117.8427 118.0234 125.1197 117.5209 117.3594 119.6825 120.2698 120.0478 119.8289 120.3733 119.7978 122.3772 119.5115 118.1113 122.2453 119.3631 118.3916 119.1777 118.9147 121.9076 120.829 117.0168 122.1542 120.0901 118.2195 121.6904 119.8777 117.7567 122.3656 120.1439 122.0503 117.8058 120.2114 117.4621 122.3265 120.567 120.9319 118.5011 121.1546 120.6424 118.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 8 8 1 1 7 7 10 10 9 9 2 2 3 3 4 4 11 11 4 4 9 9 4 4 14 14 4 4 10 10 5 5 7 7 5 5 8 8 7 7 19 19 9 9 20 20 6 6 11 11 8 8 21 21 10 10 23 23 14 14 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 8 8 8 8 9 9 10 10 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 9 11 9 11 10 14 10 14 7 12 8 16 11 15 11 15 5 12 5 12 13 19 13 19 5 16 5 16 17 21 17 21 15 20 15 20 18 23 18 23 6 15 6 15 13 22 13 22 12 22 12 22 18 24 18 24 17 25 17 25 16 25 16 25 179.9923 -0.0067 0.0213 -179.9777 -179.9891 0.0112 -0.0181 179.9821 -0.0005 179.9957 0.0038 -179.9927 179.9655 -0.035 -0.0361 179.9633 -0.0124 179.9914 179.9865 -0.0097 -179.9969 0.0015 0.0041 -179.9974 0.0057 -179.9977 -179.9945 0.002 179.9981 0.0008 -0.0017 -179.999 -179.9901 0.0094 0.0062 -179.9943 179.9969 -0.0033 0.0003 -179.9999 -179.9955 0.005 0.0061 -179.9934 0.0027 179.998 -179.9968 -0.0015 179.9919 -0.0036 -0.0086 179.9959 -0.001 179.999 179.9962 -0.0039 -0.0029 179.9999 179.9973 0.0002 0.0034 -179.9994 -179.9966 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 150 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 25 25 25 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= 7503 NPrTT= 39739 LenC2= 6607 LenP2D= 22517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.57D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.01538 0.01586 0.01608 0.01625 0.01629 0.01664 0.01670 0.01687 0.01843 0.01890 0.01920 0.01981 0.02027 0.02070 0.02082 0.02088 0.02157 0.02184 0.02280 0.02306 0.09660 0.15172 0.15865 0.16000 0.16000 0.16000 0.16004 0.16030 0.18583 0.21982 0.22532 0.22574 0.23464 0.24302 0.24689 0.24948 0.25000 0.25000 0.25000 0.25133 0.26784 0.30121 0.33332 0.33901 0.34176 0.34285 0.34420 0.34484 0.34632 0.34774 0.37055 0.37471 0.37860 0.38548 0.39616 0.39811 0.41164 0.41953 0.44799 0.48200 0.48983 0.49655 0.51057 0.51613 0.53299 0.64669 0.91489 0.95598 RFO step: Lambda=-4.24468729D-05 EMin= 6.70278066D-03 1 2 3 0.00111249 0.00000296 0.00000000 0.00000194 0.00000064 0.00000064 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.49119 2.44291 2.43982 2.67179 2.66899 2.58682 2.60125 2.80923 2.74621 2.67784 2.74070 2.68755 2.72049 2.71344 2.63445 2.06386 2.62410 2.06636 2.70586 2.63920 2.06447 2.06430 2.63429 2.06693 2.71227 2.06879 2.06900 2.10810 2.10942 2.06567 2.02663 2.17116 2.04927 2.06275 2.07630 2.07904 2.12785 2.07418 2.08429 2.12472 2.16085 2.07673 2.04561 2.16274 2.07338 2.04706 2.05273 2.10493 2.12552 2.11909 2.03876 2.12533 2.06893 2.06869 2.14557 2.07564 2.07021 2.13734 2.07552 2.13215 2.07552 2.10781 2.04248 2.13290 2.10511 2.09111 2.08697 2.10603 2.09294 2.08421 3.14108 -0.00052 0.00028 -3.14132 -3.14109 0.00051 -0.00029 3.14131 -0.00011 3.14143 0.00009 -3.14144 -3.13906 0.00250 -0.00216 3.13939 -0.00008 3.14157 3.14153 -0.00002 -3.14155 0.00000 0.00003 3.14158 0.00011 -3.14154 -3.14149 0.00004 3.14152 -0.00001 -0.00006 -3.14159 -3.14157 0.00002 -0.00003 3.14157 3.14154 -0.00004 0.00000 -3.14158 3.14155 -0.00001 0.00000 -3.14156 0.00005 3.14159 -3.14154 0.00000 -3.14159 0.00005 -0.00004 -3.14158 0.00003 -3.14155 3.14156 -0.00002 -0.00003 -3.14159 3.14156 -0.00001 0.00001 3.14157 3.14159 -0.00003 0.00106 -0.00038 -0.00085 -0.00107 -0.00118 -0.00045 -0.00041 -0.00123 0.00015 -0.00009 0.00025 0.00018 -0.00005 -0.00008 0.00005 0.00003 -0.00044 -0.00009 0.00060 -0.00052 0.00006 0.00001 -0.00026 -0.00007 0.00018 -0.00003 0.00003 -0.00016 -0.00009 0.00025 0.00014 -0.00068 0.00034 0.00034 0.00005 0.00016 -0.00022 0.00008 0.00020 -0.00028 -0.00023 0.00006 0.00017 -0.00029 0.00007 0.00021 0.00038 -0.00018 -0.00020 -0.00014 0.00011 0.00003 0.00031 0.00027 -0.00057 0.00007 -0.00006 -0.00002 0.00038 -0.00014 -0.00024 -0.00017 0.00017 0.00000 0.00009 -0.00005 -0.00004 0.00008 -0.00001 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00023 -0.00023 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00280 0.00008 -0.00077 -0.00385 -0.00438 -0.00106 -0.00113 -0.00670 0.00058 -0.00021 0.00111 0.00067 -0.00032 -0.00028 0.00036 0.00020 -0.00122 -0.00030 0.00213 -0.00149 0.00022 0.00004 -0.00085 -0.00025 0.00021 -0.00020 0.00008 -0.00126 -0.00078 0.00204 0.00151 -0.00405 0.00199 0.00208 -0.00028 0.00169 -0.00141 -0.00010 0.00174 -0.00165 -0.00145 0.00029 0.00115 -0.00173 0.00026 0.00147 0.00238 -0.00082 -0.00157 -0.00122 0.00131 -0.00009 0.00172 0.00161 -0.00333 0.00043 -0.00027 -0.00015 0.00243 -0.00096 -0.00146 -0.00112 0.00172 -0.00060 0.00036 -0.00043 0.00007 0.00051 -0.00024 -0.00027 0.00161 0.00166 -0.00102 -0.00097 -0.00160 -0.00166 0.00104 0.00097 0.00037 0.00052 -0.00035 -0.00049 -0.00250 -0.00246 0.00237 0.00242 0.00032 0.00017 0.00027 0.00012 -0.00020 -0.00002 -0.00016 0.00003 -0.00036 -0.00021 -0.00029 -0.00015 0.00025 0.00005 0.00018 -0.00001 -0.00013 -0.00012 0.00001 0.00003 0.00016 0.00012 0.00002 -0.00001 0.00011 0.00007 -0.00008 -0.00013 -0.00010 0.00001 -0.00012 0.00000 0.00002 -0.00009 0.00006 -0.00005 -0.00009 -0.00013 0.00011 0.00008 0.00007 -0.00001 0.00010 0.00003 -0.00003 0.00004 0.00000 0.00008 0.00280 0.00009 -0.00077 -0.00385 -0.00438 -0.00106 -0.00113 -0.00670 0.00058 -0.00021 0.00111 0.00067 -0.00032 -0.00028 0.00036 0.00020 -0.00122 -0.00030 0.00213 -0.00149 0.00022 0.00004 -0.00085 -0.00025 0.00021 -0.00020 0.00008 -0.00126 -0.00078 0.00204 0.00151 -0.00405 0.00199 0.00208 -0.00028 0.00169 -0.00141 -0.00010 0.00174 -0.00165 -0.00145 0.00029 0.00115 -0.00173 0.00026 0.00147 0.00239 -0.00082 -0.00157 -0.00122 0.00132 -0.00009 0.00172 0.00161 -0.00333 0.00043 -0.00027 -0.00015 0.00243 -0.00096 -0.00146 -0.00112 0.00172 -0.00060 0.00036 -0.00043 0.00007 0.00051 -0.00024 -0.00027 0.00161 0.00166 -0.00102 -0.00097 -0.00160 -0.00166 0.00104 0.00097 0.00037 0.00052 -0.00035 -0.00049 -0.00250 -0.00246 0.00237 0.00242 0.00032 0.00017 0.00027 0.00012 -0.00020 -0.00002 -0.00016 0.00003 -0.00035 -0.00021 -0.00029 -0.00015 0.00025 0.00005 0.00018 -0.00001 -0.00013 -0.00012 0.00001 0.00003 0.00016 0.00012 0.00002 -0.00001 0.00011 0.00007 -0.00008 -0.00013 -0.00010 0.00001 -0.00012 0.00000 0.00002 -0.00009 0.00006 -0.00005 -0.00009 -0.00013 0.00011 0.00008 0.00007 -0.00001 0.00010 0.00003 -0.00003 0.00004 0.00000 0.00008 2.49399 2.44299 2.43904 2.66794 2.66461 2.58577 2.60011 2.80253 2.74679 2.67762 2.74181 2.68822 2.72017 2.71316 2.63481 2.06406 2.62288 2.06606 2.70799 2.63772 2.06470 2.06434 2.63344 2.06668 2.71248 2.06860 2.06908 2.10684 2.10864 2.06771 2.02814 2.16710 2.05125 2.06483 2.07602 2.08073 2.12643 2.07408 2.08603 2.12307 2.15940 2.07702 2.04676 2.16101 2.07364 2.04853 2.05512 2.10412 2.12395 2.11787 2.04008 2.12524 2.07065 2.07030 2.14225 2.07607 2.06993 2.13718 2.07794 2.13119 2.07405 2.10669 2.04420 2.13230 2.10547 2.09068 2.08704 2.10655 2.09270 2.08394 -3.14050 0.00113 -0.00074 3.14089 3.14050 -0.00115 0.00074 -3.14090 0.00026 -3.14123 -0.00026 3.14125 -3.14155 0.00005 0.00021 -3.14138 0.00025 -3.14145 -3.14139 0.00010 3.14143 -0.00002 -0.00012 -3.14157 -0.00024 3.14144 3.14140 -0.00011 -3.14142 0.00004 0.00012 3.14158 3.14148 -0.00010 -0.00002 -3.14159 -3.14149 0.00008 0.00002 3.14159 -3.14153 0.00006 -0.00008 3.14150 -0.00004 -3.14158 3.14153 -0.00001 -3.14157 -0.00004 0.00002 3.14156 -0.00006 3.14151 -3.14151 0.00006 0.00004 3.14159 -3.14153 0.00002 -0.00002 -3.14157 3.14159 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001235 0.000273 0.004269 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122965e-05 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 1 2 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 4 6 6 7 8 9 10 13 9 11 10 14 12 16 13 19 15 20 15 17 21 22 18 23 18 24 25 1.3183 1.2927 1.2911 1.4138 1.4124 1.3689 1.3765 1.4866 1.4532 1.417 1.4503 1.4222 1.4396 1.4359 1.3941 1.0921 1.3886 1.0935 1.4319 1.3966 1.0925 1.0924 1.394 1.0938 1.4353 1.0948 1.0949 -DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 1 1 7 9 2 2 3 4 4 9 4 4 10 5 5 7 5 5 8 7 7 13 9 9 15 6 6 11 8 8 17 12 12 13 10 10 18 14 14 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 10 3 13 13 9 11 11 10 14 14 7 12 12 8 16 16 13 19 19 15 20 20 11 15 15 17 21 21 13 22 22 18 23 23 18 24 24 17 25 25 120.7851 120.8607 118.3542 116.1174 124.3982 117.4144 118.1868 118.9631 119.1203 121.9166 118.8417 119.421 121.7373 123.8075 118.9877 117.2049 123.9161 118.7959 117.288 117.6128 120.6037 121.7835 121.4152 116.8125 121.7723 118.5407 118.527 122.9322 118.9254 118.6141 122.4604 118.9183 122.1634 118.9183 120.7684 117.0253 122.2063 120.6141 119.8116 119.5743 120.6667 119.9166 119.4167 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 8 8 1 1 7 7 10 10 9 9 2 2 3 3 4 4 11 11 4 4 9 9 4 4 14 14 4 4 10 10 5 5 7 7 5 5 8 8 7 7 19 19 9 9 20 20 6 6 11 11 8 8 21 21 10 10 23 23 14 14 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 8 8 8 8 9 9 10 10 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 9 11 9 11 10 14 10 14 7 12 8 16 11 15 11 15 5 12 5 12 13 19 13 19 5 16 5 16 17 21 17 21 15 20 15 20 18 23 18 23 6 15 6 15 13 22 13 22 12 22 12 22 18 24 18 24 17 25 17 25 16 25 16 -180.0295 -0.03 0.0159 180.0155 180.0286 0.0293 -0.0168 -180.0162 -0.0062 -180.0092 0.0052 180.0085 -179.8546 0.1433 -0.1239 -180.126 -0.0043 -180.0015 -180.0039 -0.001 180.0024 0.0 0.0019 -180.0005 0.0064 180.0031 180.0057 0.0025 -180.0041 -0.0006 -0.0034 180.0 180.0011 0.0013 -0.0016 -180.0014 -180.0031 -0.0025 0.0 180.0006 -180.0026 -0.0004 -0.0001 180.0021 0.0031 -180.0 180.0029 -0.0002 -179.9999 0.0031 -0.0021 180.0009 0.0019 180.0026 -180.0017 -0.0009 -0.0015 180.0002 -180.0021 -0.0004 0.0005 -180.0012 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253800 0.000000 4.914469 2.164330 0.000000 1.231448 5.977246 5.047497 0.000000 4.097231 6.280666 6.338615 2.865791 0.000000 5.093380 1.218965 1.219736 4.925829 5.654526 0.000000 2.291840 4.727153 4.157923 1.401103 2.453425 3.780360 0.000000 2.296518 7.128029 6.395671 1.402268 2.457903 6.159932 2.400974 0.000000 3.593487 4.962181 5.003054 2.462156 1.353176 4.301930 1.446395 2.772321 0.000000 3.588931 7.230577 6.923879 2.456653 1.369876 6.440155 2.771345 1.436810 2.334413 0.000000 2.761329 3.548059 2.727656 2.456599 3.743513 2.469234 1.431636 3.721282 2.493059 4.202022 0.000000 4.773427 4.087548 4.731824 3.766588 2.420184 3.755837 2.482247 4.219579 1.447789 3.666188 2.845675 0.000000 4.130140 2.309145 2.307828 3.698220 4.178268 1.477222 2.418144 4.818912 2.825304 4.985915 1.372066 2.428216 0.000000 2.774347 8.423305 7.474360 2.464345 3.754753 7.389380 3.727830 1.437913 4.209042 2.487043 4.920395 5.656688 6.125536 0.000000 4.981701 2.729145 3.597239 4.228903 3.660291 2.505569 2.827857 5.031050 2.441227 4.775542 2.458156 1.358993 1.442429 6.446978 0.000000 4.765743 8.606602 8.362503 3.755752 2.424855 7.858195 4.209853 2.469990 3.653202 1.438874 5.640813 4.844986 6.394236 2.835602 6.062145 0.000000 4.136836 9.554025 8.751073 3.704166 4.202361 8.578652 4.827204 2.426305 4.997208 2.832677 6.125291 6.416047 7.244880 1.365156 7.378311 2.439873 0.000000 4.967441 9.632717 9.145107 4.213183 3.670106 8.783283 5.019650 2.810924 4.766693 2.432401 6.428045 6.066796 7.357638 2.431608 7.207595 1.366529 1.434381 0.000000 2.463437 3.924097 2.456805 2.682509 4.636657 2.717403 2.189611 4.076568 3.485863 4.857665 1.103333 3.948992 2.167995 5.047495 3.470317 6.272293 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234.1466999999999 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.341387 0.000000 4.895517 2.285585 0.000000 1.318280 6.042362 5.054082 0.000000 4.219527 6.365079 6.417611 2.901250 0.000000 5.099609 1.292730 1.291096 4.917330 5.686065 0.000000 2.375867 4.781634 4.179850 1.413850 2.489873 3.766379 0.000000 2.375453 7.208645 6.421088 1.412369 2.495216 6.168454 2.427030 0.000000 3.684583 5.035343 5.067388 2.469975 1.368888 4.317968 1.453234 2.788483 0.000000 3.680205 7.298685 6.960973 2.464639 1.376520 6.444396 2.783580 1.450316 2.329731 0.000000 2.780171 3.630179 2.763861 2.440693 3.776558 2.476641 1.417050 3.721683 2.509455 4.200386 0.000000 4.844810 4.155924 4.813071 3.762325 2.420005 3.777964 2.469272 4.227307 1.439620 3.656306 2.861613 0.000000 4.172347 2.377120 2.385375 3.697627 4.199872 1.486579 2.404742 4.831644 2.831506 4.985747 1.394091 2.429298 0.000000 2.789254 8.474895 7.452887 2.447613 3.785663 7.364766 3.729254 1.422192 4.210282 2.509190 4.888198 5.649381 6.111438 0.000000 5.051700 2.767817 3.670250 4.243659 3.696885 2.508650 2.829834 5.064103 2.466726 4.796444 2.482779 1.388615 1.431879 6.458207 0.000000 4.839713 8.675523 8.396855 3.755030 2.420898 7.862755 4.218839 2.464690 3.649718 1.435891 5.635832 4.840634 6.393843 2.857505 6.087429 0.000000 4.184830 9.636380 8.767341 3.715858 4.236592 8.587019 4.854848 2.427863 5.016704 2.860615 6.124856 6.429899 7.259303 1.396607 7.417096 2.458501 0.000000 5.036180 9.724399 9.184780 4.227770 3.699653 8.804811 5.051116 2.815414 4.790004 2.460283 6.438323 6.088401 7.379299 2.460107 7.256695 1.394006 1.435273 0.000000 2.462016 3.987657 2.451285 2.677416 4.670196 2.706067 2.185543 4.082699 3.498484 4.860615 1.092146 3.953753 2.177191 5.019564 3.476762 6.269324 6.358136 6.891904 0.000000 5.798765 4.839647 5.796551 4.629009 2.605679 4.678483 3.448363 4.843254 2.165256 3.973971 3.954631 1.093473 3.438569 6.240098 2.173237 4.920757 6.832130 6.266446 5.046766 0.000000 2.438866 8.616704 7.323951 2.653068 4.660124 7.426548 4.060167 2.168936 4.845522 3.484514 4.986809 6.256283 6.316710 1.092471 6.883801 3.949591 2.186732 3.466666 4.876849 6.968007 0.000000 6.110475 2.409612 3.975894 5.335015 4.593866 2.692896 3.921190 6.138541 3.469580 5.783070 3.450870 2.176360 2.180896 7.539970 1.092381 7.012589 8.467495 8.235505 4.352460 2.545896 7.976182 0.000000 5.794698 8.965906 8.950070 4.623249 2.606285 8.282264 4.835832 3.445417 3.966893 2.164574 6.228613 4.920472 6.795857 3.950970 6.263243 1.093773 3.464740 2.182855 6.980239 4.754839 5.042793 7.080454 0.000000 4.849088 10.608532 9.608362 4.604390 5.330948 9.518226 5.835769 3.424440 6.090897 3.955226 7.042861 7.511814 8.236039 2.160842 8.467033 3.441713 1.094759 2.193061 7.167943 7.926818 2.527370 9.527197 4.363839 0.000000 6.104806 10.749512 10.269712 5.322529 4.578749 9.861701 6.121491 3.910161 5.763473 3.452246 7.517569 6.996924 8.421863 3.442679 8.221221 2.159720 2.191434 1.094868 7.986238 7.062197 4.365681 9.165395 2.523116 2.513345 0.000000 1.2062040 0.2329556 0.1952473 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 39739 LenC2= 6599 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.89D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.784554802987 -849.916053488716 -0.131498685729 -849.972073813689 -0.056020324973 -849.168361450486 0.803712363203 -850.102667131470 -0.934305680983 -850.145481547022 -0.042814415553 -850.152720827657 -0.007239280635 -850.181880530951 -0.029159703294 -850.201254267432 -0.019373736481 -850.203160137043 -0.001905869610 -850.203323166463 -0.000163029420 -850.203329687347 -0.000006520884 -850.203442270963 -0.000112583616 -850.203440652462 0.000001618500 -850.203442496585 -0.000001844123 -850.203442535343 -0.000000038758 -850.203442641599 -0.000000106256 -850.203442647163 -0.000000005563 -850.203442648311 -0.000000001149 -850.203442648402 -0.000000000090 -850.203442648422 -0.000000000020 -850.203442648 21 8.474239322023e+02 -4.395850491957e+03 1.492413550560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36341501e+00 7.14865864e-01 -4.12658713e-05 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013509106 -0.102544477 -0.000011873 -0.070843966 0.068499884 0.000055678 -0.011776542 -0.096475399 -0.000037294 0.010938272 0.080324796 0.000050538 0.007920767 0.017077432 -0.000002718 0.067805745 0.019396436 -0.000019095 -0.022659618 0.013126288 -0.000012729 0.023791251 0.000593493 -0.000011757 -0.001432071 -0.001934776 0.000000585 -0.006299465 0.003396510 0.000000835 0.019352827 -0.022813856 -0.000008915 0.025360428 0.005424100 -0.000004365 0.007214322 0.023208999 -0.000004688 -0.033226653 -0.014498301 -0.000014152 -0.029504992 -0.008241124 0.000010359 -0.017867342 0.012676894 -0.000006780 0.020056724 0.009929993 0.000003961 0.020128190 -0.010434116 0.000008767 -0.000456118 0.006387071 0.000001182 0.000753200 -0.001355107 0.000000311 0.000518845 0.001072580 0.000002669 0.002575826 -0.001690235 0.000000814 -0.001245596 0.000034378 -0.000000744 0.001367111 -0.002857474 -0.000000463 0.001037963 0.001696010 -0.000000128 0.102544477 0.025570790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.227692415187 -850.227692619440 -0.000000204253 -850.227812238686 -0.000119619245 -850.227809894782 0.000002343904 -850.227812397739 -0.000002502957 -850.227812567347 -0.000000169608 -850.227812606945 -0.000000039598 -850.227812661610 -0.000000054666 -850.227812662234 -0.000000000623 -850.227812662494 -0.000000000260 -850.227812662491 0.000000000003 -850.227812662490 0.000000000002 -850.227812662 12 8.464443093244e+02 -4.370457637698e+03 1.480450546012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.808380 -18.807663 -18.794288 -14.218805 -14.173028 -14.034414 -9.996196 -9.994267 -9.990982 -9.990494 -9.986731 -9.959464 -9.952826 -9.947693 -9.947267 -9.946542 -9.945226 -9.941175 -1.116629 -1.053720 -0.962004 -0.912796 -0.836588 -0.826136 -0.800809 -0.748898 -0.741242 -0.708577 -0.683214 -0.640582 -0.618151 -0.583053 -0.575346 -0.547712 -0.528026 -0.496789 -0.482878 -0.478728 -0.477138 -0.463738 -0.462818 -0.443639 -0.431981 -0.428914 -0.424503 -0.419393 -0.400131 -0.384001 -0.370626 -0.366426 -0.355700 -0.349579 -0.324840 -0.280442 -0.273034 -0.272042 -0.266890 -0.264472 -0.249315 -0.245311 -0.243503 -0.219310 -0.161421 -0.135117 -0.085001 -0.070042 -0.056520 -0.024636 0.041515 0.056779 0.057862 0.083207 0.095933 0.102732 0.108653 0.113663 0.127041 0.129818 0.134204 0.137805 0.146583 0.158573 0.172196 0.175323 0.189348 0.200180 0.210550 0.216000 0.225067 0.245933 0.247424 0.255573 0.258368 0.268801 0.275813 0.284313 0.288661 0.296485 0.300300 0.306653 0.316646 0.325981 0.329245 0.331048 0.335068 0.350581 0.353171 0.358217 0.361530 0.371541 0.374545 0.391089 0.392008 0.393234 0.398447 0.418290 0.426159 0.427751 0.441019 0.452288 0.460107 0.462986 0.499655 0.522929 0.529661 0.537798 0.554441 0.566779 0.571079 0.576152 0.579039 0.589074 0.591382 0.596238 0.614110 0.640882 0.656248 0.666072 0.669052 0.676073 0.681616 0.729071 0.745499 0.748494 0.750307 0.811351 0.815834 0.861768 0.879373 0.894997 0.898742 0.916911 0.925420 0.935561 0.969386 0.987351 0.991672 0.998403 1.047486 1.055399 1.069543 1.111161 1.127827 1.161925 1.192130 1.209548 1.270204 1.298746 1.351696 1.418638 1.444580 1.459677 1.500025 1.549393 1.621251 1.749043 22.217766 22.310516 22.505217 22.534213 22.537024 22.543007 22.603274 22.626977 22.633612 22.669569 22.730809 22.731635 31.334487 31.422617 31.544542 41.441561 41.494604 41.551448 29.116767 29.116771 29.118456 22.046841 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0.21468 1.17438 0.81392 0.77088 0.37282 0.92366 0.88201 0.78055 -0.08415 0.10193 0.21845 1.17433 0.81395 0.75221 0.61457 0.90296 0.98940 0.73711 0.16657 0.18730 0.18765 1.17439 0.81399 0.75552 0.58079 0.91150 0.95499 0.74527 -0.03802 0.16567 0.22167 1.17440 0.81394 0.76853 0.38093 0.79954 0.93319 0.83615 -0.10709 -0.25996 0.22720 1.17436 0.81405 0.75406 0.55589 0.90683 0.96245 0.75422 0.04461 0.18018 0.22016 1.17438 0.81405 0.75604 0.56399 0.96464 0.90868 0.74308 0.14849 0.08009 0.21675 1.17439 0.81401 0.75715 0.56438 0.90537 0.95850 0.74703 0.01905 0.16131 0.22209 1.17443 0.81413 0.75823 0.54829 0.93936 0.91978 0.73821 0.07327 0.00701 0.23476 1.17443 0.81412 0.75934 0.53813 0.95003 0.91252 0.73587 0.12161 -0.02897 0.23557 0.49676 0.15675 0.50942 0.21529 0.50641 0.19224 0.50516 0.19987 0.51038 0.21841 0.51359 0.24124 0.51383 0.24250 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 O O O N N N C C C C C C C C C C C C H H H H H H H -0.268584 -0.203195 -0.196572 -0.106431 0.004694 0.020149 0.325602 0.270772 -0.011105 0.045543 -0.526055 -0.285770 0.433171 -0.366804 -0.370181 -0.323271 -0.207450 -0.212651 0.346491 0.275284 0.301346 0.294975 0.271209 0.245169 0.243664 0.00000 2.57484281e+00 9.00823481e-01 1.89548786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5446 2.2897 0.0048 6.9336 -106.2898 -104.9309 -103.7076 -8.9366 -0.0259 -0.0006 -1.3137 0.0452 1.2685 -8.9366 -0.0259 -0.0006 263.8719 24.1131 -0.0231 10.3116 20.8987 0.1358 -16.4465 -4.1804 -0.0019 0.0098 -5686.0617 -1127.2712 -104.8437 -102.7524 -0.8683 -57.5702 0.0146 -0.2222 0.0076 -1048.4079 -954.8934 -217.6230 -0.0638 -0.1060 10.4958 0 -850.2278127 4.418E-9 6.232E-4 -0.9767234,0.0335974,0.9431259,-6.6441551,-0.0192328,-0.0004645 C01 [X(C12H7N3O3)] 2.5748428 0.9008235 0.0018955 @ -0.000177270 -0.001047086 -0.000034250 0.000004909 -0.000564513 0.000208692 -0.000304804 0.000896280 0.000211438 0.000496158 0.002487977 0.000083692 -0.000149752 -0.000747098 0.000007203 0.001447755 0.000119186 -0.000595489 0.000964886 -0.001372430 -0.000034454 -0.001646113 -0.000900954 -0.000019017 0.000014572 0.000449835 -0.000001929 0.000283950 0.000490631 -0.000005854 0.000369565 0.000781766 0.000019891 -0.000337689 0.000234817 -0.000011268 -0.002155392 -0.001381056 0.000146973 0.000794859 0.000306656 -0.000005819 0.001152823 0.000476425 0.000030351 0.000050432 0.000135242 -0.000001197 -0.000466298 -0.000379398 0.000000190 -0.000295790 0.000274943 0.000002109 -0.000016192 -0.000032126 0.000003467 -0.000055681 -0.000078143 -0.000002579 -0.000027220 -0.000050493 0.000001575 -0.000037464 -0.000032158 -0.000003414 0.000075351 -0.000074515 -0.000000723 -0.000025050 0.000017897 0.000000989 0.000039456 -0.000011685 -0.000000576 234.1466999999999 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228613 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H7N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11998.inp" -scrdir="/scratch/" chk=000228613-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 000228613 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002488 0.000623 0.003958 0.001370 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.091449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.3349708973 194 460 194 62 62 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 25 25 25 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 0 234.1466999999999 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.341386 0.000000 4.895516 2.285585 0.000000 1.318280 6.042361 5.054082 0.000000 4.219527 6.365078 6.417611 2.901250 0.000000 5.099608 1.292731 1.291095 4.917329 5.686065 0.000000 2.375867 4.781634 4.179851 1.413849 2.489873 3.766379 0.000000 2.375453 7.208645 6.421089 1.412369 2.495217 6.168455 2.427030 0.000000 3.684583 5.035342 5.067387 2.469975 1.368888 4.317967 1.453234 2.788483 0.000000 3.680205 7.298685 6.960974 2.464640 1.376521 6.444396 2.783580 1.450316 2.329732 0.000000 2.780171 3.630178 2.763861 2.440693 3.776558 2.476641 1.417050 3.721683 2.509455 4.200386 0.000000 4.844810 4.155924 4.813071 3.762325 2.420004 3.777964 2.469272 4.227307 1.439619 3.656307 2.861613 0.000000 4.172347 2.377120 2.385376 3.697627 4.199872 1.486580 2.404742 4.831644 2.831506 4.985747 1.394091 2.429298 0.000000 2.789255 8.474895 7.452887 2.447614 3.785663 7.364766 3.729254 1.422192 4.210283 2.509190 4.888199 5.649381 6.111438 0.000000 5.051700 2.767816 3.670250 4.243659 3.696885 2.508650 2.829835 5.064104 2.466725 4.796445 2.482778 1.388615 1.431879 6.458207 0.000000 4.839714 8.675523 8.396855 3.755031 2.420898 7.862755 4.218839 2.464690 3.649718 1.435891 5.635832 4.840633 6.393843 2.857505 6.087430 0.000000 4.184831 9.636380 8.767341 3.715858 4.236593 8.587018 4.854847 2.427862 5.016704 2.860614 6.124856 6.429898 7.259303 1.396607 7.417096 2.458501 0.000000 5.036180 9.724398 9.184780 4.227770 3.699654 8.804811 5.051115 2.815414 4.790004 2.460282 6.438323 6.088400 7.379299 2.460107 7.256695 1.394006 1.435273 0.000000 2.462016 3.987657 2.451285 2.677416 4.670196 2.706067 2.185543 4.082700 3.498483 4.860616 1.092147 3.953753 2.177192 5.019565 3.476762 6.269324 6.358136 6.891904 0.000000 5.798765 4.839646 5.796551 4.629009 2.605679 4.678483 3.448363 4.843254 2.165256 3.973971 3.954631 1.093473 3.438569 6.240099 2.173237 4.920757 6.832130 6.266446 5.046766 0.000000 2.438866 8.616704 7.323951 2.653068 4.660124 7.426547 4.060167 2.168936 4.845522 3.484514 4.986809 6.256282 6.316710 1.092471 6.883801 3.949591 2.186732 3.466666 4.876850 6.968007 0.000000 6.110474 2.409611 3.975893 5.335014 4.593865 2.692896 3.921190 6.138541 3.469580 5.783070 3.450870 2.176360 2.180895 7.539970 1.092381 7.012589 8.467494 8.235505 4.352459 2.545895 7.976182 0.000000 5.794698 8.965905 8.950070 4.623249 2.606285 8.282264 4.835831 3.445416 3.966893 2.164574 6.228613 4.920471 6.795856 3.950971 6.263243 1.093773 3.464740 2.182855 6.980239 4.754839 5.042793 7.080454 0.000000 4.849088 10.608532 9.608362 4.604390 5.330949 9.518226 5.835769 3.424439 6.090897 3.955225 7.042862 7.511814 8.236039 2.160842 8.467033 3.441713 1.094759 2.193062 7.167943 7.926818 2.527369 9.527196 4.363839 0.000000 6.104806 10.749512 10.269712 5.322529 4.578749 9.861701 6.121491 3.910160 5.763474 3.452246 7.517569 6.996923 8.421863 3.442678 8.221221 2.159720 2.191434 1.094867 7.986238 7.062196 4.365680 9.165394 2.523116 2.513345 0.000000 C12H7N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:18,17,16,14,15,12,11,13,10,9,8,7,5,4,6,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:25O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s2s3;s4;s4;s5s7;s5s8;s7;s9;s6s11;s8;s12s13;s10;s14;s16s17;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2062039 0.2329556 0.1952473 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= 7503 NPrTT= 39739 LenC2= 6599 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.89D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.786908049448 -849.921982761379 -0.135074711932 -850.144797623313 -0.222814861933 -846.868399419007 3.276398204305 -849.817622765943 -2.949223346935 -850.202484228071 -0.384861462129 -850.221577310923 -0.019093082852 -850.223790185314 -0.002212874391 -850.227312005610 -0.003521820295 -850.227569064575 -0.000257058965 -850.227687868703 -0.000118804129 -850.227691968901 -0.000004100198 -850.227693717458 -0.000001748557 -850.227812274415 -0.000118556957 -850.227812436597 -0.000000162182 -850.227811994232 0.000000442365 -850.227812467640 -0.000000473408 -850.227812521328 -0.000000053688 -850.227812524080 -0.000000002751 -850.227812524897 -0.000000000817 -850.227812525001 -0.000000000105 -850.227812524989 0.000000000012 -850.227812524995 -0.000000000006 -850.227812525 23 8.464443097870e+02 -4.370457636202e+03 1.480450542993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613054. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.05D-14 1.28D-09 XBig12= 1.57D+03 2.90D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.05D-14 1.28D-09 XBig12= 1.44D+03 7.54D+00. 75 vectors produced by pass 2 Test12= 1.05D-14 1.28D-09 XBig12= 5.29D+00 1.82D-01. 75 vectors produced by pass 3 Test12= 1.05D-14 1.28D-09 XBig12= 6.01D-03 1.03D-02. 72 vectors produced by pass 4 Test12= 1.05D-14 1.28D-09 XBig12= 1.64D-06 1.16D-04. 22 vectors produced by pass 5 Test12= 1.05D-14 1.28D-09 XBig12= 2.41D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.28D-09 XBig12= 5.17D-14 2.37D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.28D-09 XBig12= 2.11D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 397 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.444 -9.887 180.939 -0.032 0.008 58.220 767.271 -42.059 669.842 -0.081 0.075 87.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.800S Sat Jan 6 14:40:58 2018 -18.80838 -18.80766 -18.79429 -14.21881 -14.17303 -14.03441 -9.99620 -9.99427 -9.99098 -9.99049 -9.98673 -9.95946 -9.95283 -9.94769 -9.94727 -9.94654 -9.94523 -9.94117 -1.11663 -1.05372 -0.96200 -0.91280 -0.83659 -0.82614 -0.80081 -0.74890 -0.74124 -0.70858 -0.68321 -0.64058 -0.61815 -0.58305 -0.57535 -0.54771 -0.52803 -0.49679 -0.48288 -0.47873 -0.47714 -0.46374 -0.46282 -0.44364 -0.43198 -0.42891 -0.42450 -0.41939 -0.40013 -0.38400 -0.37063 -0.36643 -0.35570 -0.34958 -0.32484 -0.28044 -0.27303 -0.27204 -0.26689 -0.26447 -0.24932 -0.24531 -0.24350 -0.21931 -0.16142 -0.13512 -0.08500 -0.07004 -0.05652 -0.02464 0.04152 0.05678 0.05786 0.08321 0.09593 0.10273 0.10865 0.11366 0.12704 0.12982 0.13420 0.13780 0.14658 0.15857 0.17220 0.17532 0.18935 0.20018 0.21055 0.21600 0.22507 0.24593 0.24742 0.25557 0.25837 0.26880 0.27581 0.28431 0.28866 0.29649 0.30030 0.30665 0.31665 0.32598 0.32924 0.33105 0.33507 0.35058 0.35317 0.35822 0.36153 0.37154 0.37455 0.39109 0.39201 0.39323 0.39845 0.41829 0.42616 0.42775 0.44102 0.45229 0.46011 0.46299 0.49966 0.52293 0.52966 0.53780 0.55444 0.56678 0.57108 0.57615 0.57904 0.58907 0.59138 0.59624 0.61411 0.64088 0.65625 0.66607 0.66905 0.67607 0.68162 0.72907 0.74550 0.74849 0.75031 0.81135 0.81583 0.86177 0.87937 0.89500 0.89874 0.91691 0.92542 0.93556 0.96939 0.98735 0.99167 0.99840 1.04749 1.05540 1.06954 1.11116 1.12783 1.16193 1.19213 1.20955 1.27020 1.29875 1.35170 1.41864 1.44458 1.45968 1.50002 1.54939 1.62125 1.74904 22.21777 22.31052 22.50522 22.53421 22.53702 22.54301 22.60327 22.62698 22.63361 22.66957 22.73081 22.73164 31.33449 31.42262 31.54454 41.44156 41.49460 41.55145 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 O O O N N N C C C C C C C C C C C C H H H H H H H -0.268584 -0.203195 -0.196572 -0.106431 0.004693 0.020149 0.325601 0.270772 -0.011105 0.045543 -0.526054 -0.285770 0.433171 -0.366804 -0.370181 -0.323271 -0.207450 -0.212652 0.346490 0.275284 0.301346 0.294975 0.271209 0.245169 0.243664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.268584 -0.203195 -0.196572 -0.106431 0.004693 0.020149 0.325601 0.270772 -0.011105 0.045543 -0.179563 -0.010487 0.433171 -0.065457 -0.075206 -0.052061 0.037719 0.031012 0.00000 -2.57530128e+00 -8.99505316e-01 1.89625030e-03 3.45444285e+02 -9.88735472e+00 1.80939268e+02 -3.17998988e-02 8.00710014e-03 5.82196048e+01 -7.8020 -6.7408 0.0003 0.0004 0.0006 7.2992 50.9569 57.6834 106.4670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.9520 57.5704 106.4668 140.6765 161.1276 169.6199 255.2764 268.1288 295.5384 336.5447 343.0462 411.5677 438.4574 474.2785 479.0102 513.5105 515.0932 536.3661 568.0921 602.1643 616.1335 638.2824 656.2068 700.9329 706.4593 740.4265 772.6534 778.3831 790.0717 856.2744 857.8296 870.0813 885.7908 958.1233 958.9608 981.9423 1003.0527 1004.3541 1012.0822 1050.2954 1101.5404 1119.6044 1156.4749 1159.6168 1196.0789 1204.2830 1232.5723 1248.4329 1269.8113 1315.9960 1345.5035 1368.4607 1386.4148 1414.0059 1437.0686 1456.0713 1467.8241 1483.3859 1537.5966 1562.4957 1597.7667 1627.2013 3146.0314 3161.5207 3170.9958 3177.4058 3188.7037 3193.2598 3194.9024 8.4056 13.4533 4.6557 9.4489 5.8743 6.4618 7.0234 5.2077 9.6024 7.5697 9.6007 3.4427 6.8570 8.2439 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