Gaussian 09 GINC-KIMIK2125 CBGUSER 000067493 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25696.inp" -scrdir="/scratch/" chk=000067493.chk nprocshared=8 mem=31GB #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 000067493 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 6 7 4 5 16 17 6 8 7 9 10 11 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.2499 1.4039 1.4045 1.5204 1.5212 1.0989 1.0991 1.409 1.4071 1.4095 1.4076 1.4019 1.4026 1.3955 1.0881 1.3955 1.088 1.3932 1.0874 1.3933 1.0875 1.3907 1.0861 1.3904 1.086 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 1 4 4 4 5 5 16 3 3 6 3 3 7 1 1 4 2 2 5 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 3 3 3 3 3 3 4 4 4 5 5 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 6 7 5 16 17 16 17 17 6 8 8 7 9 9 4 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 108.7744 109.1011 122.1722 106.0583 107.1721 107.1666 105.9784 107.5952 124.2988 117.3301 118.3038 124.6837 117.0127 118.2737 120.772 119.0316 120.1885 121.1364 118.7348 120.1135 121.153 120.0651 118.7806 121.227 120.02 118.7521 120.5263 120.1702 119.3028 120.6053 120.1481 119.2461 119.9693 119.9675 120.0614 119.9399 119.9784 120.0805 119.8538 120.0503 120.0957 119.835 120.055 120.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 6 2 2 1 1 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 1 1 4 4 2 2 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 7 4 10 5 11 6 8 6 8 6 8 7 9 7 9 7 9 1 10 1 10 12 18 12 18 2 11 2 11 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 -104.2011 63.1525 -117.8646 61.1643 -120.2589 -15.6602 167.379 107.2909 -69.6699 -137.9888 45.0505 -10.076 171.9524 -132.5118 49.5166 112.808 -65.1636 2.4126 -176.5586 179.3459 0.3747 177.4351 -2.1316 0.2866 -179.2801 1.2447 -177.3127 179.1928 0.6355 178.1197 -1.5261 0.0135 -179.6322 -179.7544 0.5501 -0.7654 179.5391 -179.4728 0.7964 -0.881 179.3882 -0.5663 179.908 179.0058 -0.5199 -0.431 179.9657 179.2191 -0.3842 0.4866 -179.6878 -179.8152 0.0104 0.4593 -179.6842 -179.8075 0.049 0.1756 -179.65 179.7008 -0.1247 0.194 -179.6624 179.7968 -0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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= 6105 NPrTT= 31720 LenC2= 5685 LenP2D= 19748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.59D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.01397 0.01500 0.01595 0.01971 0.02005 0.02060 0.02074 0.02087 0.02110 0.02117 0.02134 0.02170 0.02176 0.02180 0.02187 0.02198 0.02242 0.02252 0.03210 0.06161 0.11241 0.11801 0.12126 0.13828 0.15237 0.15988 0.15996 0.15999 0.16000 0.16000 0.16035 0.16274 0.20678 0.21997 0.22056 0.22569 0.23178 0.23499 0.24010 0.24291 0.24641 0.28511 0.30112 0.33694 0.33797 0.35041 0.35059 0.35106 0.35118 0.35250 0.35274 0.35290 0.35298 0.38694 0.40374 0.41470 0.41520 0.42000 0.44012 0.44498 0.44846 0.45851 0.45915 0.46305 0.46705 0.47082 0.47826 0.68624 RFO step: Lambda=-1.08132839D-06. 1 2 3 0.00200753 0.00000241 0.00000000 0.00000172 0.00000049 0.00000049 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 A44 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 D65 2.50717 2.70088 2.69869 2.93237 2.93289 2.09897 2.09777 2.71801 2.68005 2.71790 2.68051 2.66743 2.66897 2.66796 2.07407 2.66726 2.07418 2.66266 2.06817 2.66160 2.06819 2.68070 2.06976 2.68134 2.06975 2.06991 2.06988 1.91428 1.91655 2.22163 1.83730 1.85171 1.84837 1.84176 1.83075 2.17236 2.05992 2.03823 2.17662 2.05788 2.03796 1.88891 2.24429 2.13811 1.89418 2.23874 2.13726 2.11695 2.08046 2.08575 2.11779 2.07989 2.08548 2.07484 2.08835 2.11929 2.07577 2.08726 2.11951 2.10121 2.09003 2.09186 2.10096 2.09020 2.09194 2.09483 2.09410 2.09422 2.09446 2.09440 2.09430 -2.17702 1.12675 -2.17898 1.11435 -2.19881 -0.32297 2.99488 1.84817 -1.11717 -2.50015 0.81770 -0.25265 3.05120 -2.41925 0.88459 1.92858 -1.05077 0.08633 -2.90323 3.05366 0.06410 2.96444 -0.16970 -0.01450 3.13454 0.06402 -2.91805 3.04503 0.06297 2.97911 -0.15461 -0.01320 3.13627 -3.02661 0.15446 -0.07011 3.11096 -3.01902 0.16091 -0.07047 3.10946 -0.02741 3.12765 3.10671 -0.02141 -0.02751 3.12867 3.10618 -0.02083 0.02539 -3.10749 3.12678 -0.00610 0.02705 -3.10771 3.12957 -0.00519 0.02220 -3.12810 -3.13288 0.00001 0.02076 -3.12767 -3.13543 -0.00067 0.00071 0.00001 0.00011 0.00006 0.00006 -0.00002 0.00000 -0.00009 0.00008 -0.00004 0.00006 0.00004 -0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00006 -0.00001 0.00007 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00008 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00012 0.00004 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00011 -0.00007 -0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00128 0.00033 0.00051 -0.00022 -0.00032 -0.00005 0.00002 -0.00018 -0.00004 -0.00023 -0.00008 -0.00018 -0.00029 -0.00002 0.00001 0.00001 0.00001 0.00010 0.00006 0.00018 0.00006 -0.00005 0.00002 -0.00012 0.00002 -0.00005 -0.00005 -0.00086 -0.00072 0.00000 -0.00005 0.00007 0.00019 -0.00013 -0.00011 0.00003 0.00004 -0.00002 -0.00021 0.00019 -0.00001 0.00031 -0.00025 0.00005 -0.00006 0.00013 0.00012 0.00005 0.00005 -0.00010 0.00001 0.00007 -0.00008 0.00000 0.00027 -0.00031 -0.00005 0.00032 -0.00030 -0.00005 -0.00013 0.00018 -0.00004 -0.00012 0.00018 -0.00004 -0.00019 0.00023 -0.00002 -0.00018 0.00021 -0.00012 -0.00074 0.00003 0.00043 0.00167 0.00070 0.00035 0.00094 0.00058 0.00082 0.00046 -0.00199 -0.00181 -0.00213 -0.00194 -0.00203 -0.00184 0.00031 -0.00036 0.00066 -0.00001 0.00038 -0.00001 0.00005 -0.00034 0.00101 -0.00015 0.00084 -0.00032 0.00003 -0.00046 0.00023 -0.00027 -0.00122 -0.00014 -0.00034 0.00073 -0.00149 -0.00046 -0.00010 0.00092 0.00027 -0.00033 0.00066 0.00006 0.00030 -0.00041 0.00080 0.00009 0.00064 -0.00015 -0.00043 -0.00123 0.00063 -0.00016 -0.00040 -0.00119 -0.00062 0.00017 -0.00002 0.00076 -0.00074 0.00005 -0.00003 0.00075 0.00063 -0.00007 0.00008 0.00013 0.00013 -0.00003 0.00003 -0.00010 0.00016 -0.00005 0.00012 0.00026 0.00011 -0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00007 0.00007 -0.00007 0.00013 -0.00001 0.00006 -0.00001 0.00004 0.00004 -0.00019 -0.00031 -0.00013 0.00042 -0.00033 -0.00004 0.00011 -0.00002 0.00012 0.00000 -0.00002 -0.00011 0.00013 0.00000 0.00065 -0.00064 0.00001 0.00013 -0.00013 0.00007 0.00000 0.00007 -0.00007 -0.00006 0.00011 -0.00005 0.00004 -0.00006 0.00008 -0.00005 0.00006 0.00004 0.00006 -0.00014 0.00006 0.00007 -0.00015 0.00007 -0.00008 0.00003 0.00004 -0.00003 -0.00003 0.00005 0.00045 -0.00060 -0.00043 0.00068 0.00115 0.00230 0.00166 0.00259 0.00196 0.00261 0.00198 -0.00217 -0.00228 -0.00265 -0.00277 -0.00266 -0.00277 -0.00074 -0.00082 -0.00011 -0.00019 0.00071 0.00116 0.00011 0.00056 0.00044 0.00002 0.00056 0.00015 -0.00015 0.00037 -0.00024 0.00027 0.00038 -0.00103 0.00060 -0.00080 0.00006 -0.00128 0.00059 -0.00075 -0.00046 0.00026 -0.00092 -0.00019 -0.00040 0.00032 -0.00092 -0.00020 -0.00094 0.00001 0.00049 0.00144 -0.00124 0.00006 0.00013 0.00142 0.00088 -0.00007 0.00016 -0.00079 0.00116 -0.00013 0.00043 -0.00086 0.00191 0.00026 0.00059 -0.00009 -0.00020 -0.00008 0.00005 -0.00028 0.00012 -0.00028 0.00004 0.00008 -0.00018 -0.00007 0.00003 0.00003 0.00003 0.00007 -0.00001 0.00025 -0.00001 0.00007 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00105 -0.00103 -0.00013 0.00037 -0.00026 0.00015 -0.00002 -0.00013 0.00014 0.00004 -0.00004 -0.00032 0.00032 -0.00001 0.00095 -0.00089 0.00006 0.00006 0.00000 0.00019 0.00005 0.00012 -0.00017 -0.00005 0.00017 -0.00013 0.00004 0.00021 -0.00023 -0.00009 0.00037 -0.00027 0.00002 -0.00026 0.00025 0.00003 -0.00028 0.00025 -0.00011 -0.00016 0.00027 -0.00005 -0.00021 0.00026 0.00033 -0.00133 -0.00040 0.00111 0.00282 0.00300 0.00201 0.00353 0.00254 0.00343 0.00244 -0.00416 -0.00409 -0.00478 -0.00471 -0.00469 -0.00462 -0.00044 -0.00118 0.00055 -0.00019 0.00109 0.00115 0.00016 0.00022 0.00144 -0.00013 0.00140 -0.00017 -0.00011 -0.00009 -0.00002 0.00000 -0.00084 -0.00117 0.00026 -0.00007 -0.00143 -0.00174 0.00049 0.00017 -0.00020 -0.00007 -0.00026 -0.00013 -0.00010 -0.00009 -0.00012 -0.00011 -0.00030 -0.00014 0.00006 0.00022 -0.00061 -0.00010 -0.00027 0.00023 0.00026 0.00010 0.00013 -0.00003 0.00042 -0.00009 0.00040 -0.00011 2.50908 2.70114 2.69929 2.93228 2.93270 2.09890 2.09782 2.71774 2.68017 2.71762 2.68055 2.66751 2.66879 2.66788 2.07410 2.66729 2.07421 2.66274 2.06816 2.66185 2.06817 2.68077 2.06977 2.68129 2.06976 2.06989 2.06987 1.91323 1.91553 2.22150 1.83767 1.85145 1.84852 1.84175 1.83062 2.17251 2.05996 2.03819 2.17631 2.05820 2.03795 1.88986 2.24341 2.13817 1.89424 2.23874 2.13745 2.11700 2.08057 2.08558 2.11774 2.08006 2.08536 2.07488 2.08856 2.11906 2.07567 2.08763 2.11924 2.10123 2.08977 2.09211 2.10099 2.08992 2.09219 2.09472 2.09395 2.09449 2.09441 2.09419 2.09456 -2.17669 1.12542 -2.17938 1.11546 -2.19599 -0.31997 2.99689 1.85170 -1.11463 -2.49671 0.82015 -0.25681 3.04711 -2.42404 0.87988 1.92389 -1.05538 0.08590 -2.90441 3.05421 0.06391 2.96553 -0.16855 -0.01435 3.13476 0.06546 -2.91818 3.04643 0.06279 2.97900 -0.15470 -0.01322 3.13627 -3.02745 0.15328 -0.06984 3.11089 -3.02045 0.15916 -0.06998 3.10963 -0.02761 3.12758 3.10645 -0.02154 -0.02761 3.12858 3.10606 -0.02093 0.02509 -3.10763 3.12684 -0.00589 0.02644 -3.10781 3.12929 -0.00496 0.02247 -3.12800 -3.13274 -0.00002 0.02118 -3.12775 -3.13503 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000710 0.000070 0.009188 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352647e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 6 7 4 5 16 17 6 8 7 9 10 11 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.3267 1.4292 1.4281 1.5517 1.552 1.1107 1.1101 1.4383 1.4182 1.4383 1.4185 1.4115 1.4124 1.4118 1.0975 1.4115 1.0976 1.409 1.0944 1.4085 1.0944 1.4186 1.0953 1.4189 1.0953 1.0953 1.0953 -DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 1 4 4 4 5 5 16 3 3 6 3 3 7 1 1 4 2 2 5 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 3 3 3 3 3 3 4 4 4 5 5 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 6 7 5 16 17 16 17 17 6 8 8 7 9 9 4 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 109.68 109.8105 127.29 105.2695 106.0953 105.9036 105.5252 104.8942 124.4673 118.0249 116.7818 124.7113 117.908 116.7668 108.2264 128.5886 122.5045 108.5285 128.2701 122.4562 121.2926 119.2013 119.5048 121.3403 119.1688 119.4894 118.8797 119.6539 121.4265 118.9326 119.5911 121.4388 120.3906 119.7499 119.8549 120.376 119.7595 119.8593 120.025 119.9832 119.9899 120.0038 120.0002 119.9948 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 2 2 1 1 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 1 1 4 4 2 2 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 7 4 10 5 11 6 8 6 8 6 8 7 9 7 9 7 9 1 10 1 10 12 18 12 18 2 11 2 11 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 -124.734 64.5582 -124.8462 63.8477 -125.9825 -18.5048 171.5939 105.8923 -64.009 -143.2478 46.8509 -14.4755 174.8208 -138.613 50.6833 110.4992 -60.2044 4.9466 -166.3427 174.962 3.6728 169.85 -9.7231 -0.8309 179.596 3.6678 -167.192 174.4675 3.6077 170.6905 -8.8583 -0.7563 179.695 -173.4121 8.8496 -4.0168 178.2449 -172.9774 9.2192 -4.0378 178.1589 -1.5707 179.2014 178.0012 -1.2268 -1.5761 179.2595 177.9712 -1.1932 1.4547 -178.0462 179.1513 -0.3496 1.5497 -178.0588 179.3109 -0.2976 1.2722 -179.2268 -179.5006 0.0003 1.1895 -179.2021 -179.6469 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.249853 0.000000 2.984908 3.001829 0.000000 2.445455 2.820955 1.520421 0.000000 2.817618 2.450762 1.521208 2.662481 0.000000 1.403871 2.159263 2.590642 1.409019 3.144593 0.000000 2.164132 1.404457 2.596313 3.142770 1.409466 3.010741 0.000000 3.713143 4.121954 2.501239 1.407132 3.901453 2.417750 4.510127 0.000000 4.124882 3.716969 2.498112 3.904679 1.407621 4.518240 2.418173 4.998004 0.000000 2.417959 3.231308 3.861356 2.436671 4.543803 1.401937 4.316382 2.781310 5.917412 0.000000 3.249626 2.415304 3.865477 4.543890 2.436679 4.323267 1.402560 5.908703 2.780077 5.556776 0.000000 4.201058 4.766102 3.803462 2.441156 5.094184 2.797544 5.463428 1.395527 6.288530 2.409110 6.855962 0.000000 4.779091 4.203021 3.802250 5.098207 2.442438 5.475770 2.799136 6.286480 1.395487 6.867911 2.408775 7.525409 0.000000 3.698896 4.409995 4.335502 2.818196 5.354115 2.427025 5.385089 2.412563 6.675725 1.393163 6.707610 1.390690 7.775468 0.000000 4.429269 3.698149 4.337265 5.356813 2.819203 5.396913 2.428646 6.669956 2.411940 6.715906 1.393307 7.769350 1.390424 7.789354 0.000000 3.577302 3.843797 1.098924 2.108000 2.123326 3.171252 3.331700 2.804220 2.672084 4.346897 4.487547 4.092082 4.022603 4.718120 4.763221 0.000000 3.868683 3.650538 1.099055 2.122809 2.107713 3.352265 3.209976 2.648656 2.764541 4.504443 4.375911 4.008621 4.066277 4.765756 4.721022 1.773627 0.000000 4.605698 4.891984 2.681986 2.167468 4.182379 3.409978 5.042750 1.088051 5.048817 3.869115 6.401413 2.143232 6.405563 3.389940 6.984007 2.800253 2.482050 0.000000 4.889905 4.610501 2.675149 4.185836 2.167403 5.049767 3.410188 5.052136 1.088021 6.411746 3.867884 6.412608 2.142862 6.993942 3.389201 2.527382 2.727362 4.883110 0.000000 2.645394 3.487025 4.748719 3.422916 5.201411 2.163368 4.718047 3.868666 6.576260 1.087398 5.798867 3.390197 7.382090 2.146210 7.049120 5.239934 5.453484 4.956386 7.176713 0.000000 3.509729 2.640082 4.754502 5.201079 3.423095 4.724285 2.163773 6.565877 3.867523 5.795895 1.087493 7.366467 3.389596 7.036503 2.145808 5.430220 5.281980 7.165294 4.955246 5.848533 0.000000 5.287095 5.825760 4.655233 3.421791 6.031540 3.883589 6.490068 2.154328 7.152192 3.394484 7.886504 1.086051 8.435405 2.150974 8.756611 4.850836 4.704717 2.461917 7.166546 4.286673 8.418750 0.000000 5.839287 5.289026 4.652322 6.036163 3.422895 6.503943 3.885156 7.151205 2.154389 7.901766 3.394357 8.437958 1.086028 8.766351 2.150918 4.726418 4.810584 7.159320 2.461550 8.438430 4.286218 9.305250 0.000000 4.569298 5.301566 5.421125 3.904130 6.420005 3.410217 6.371718 3.397813 7.752301 2.152985 7.655091 2.151241 8.830084 1.085936 8.787718 5.776258 5.828613 4.284679 8.077800 2.469169 7.898841 2.479261 9.831239 0.000000 5.324230 4.566984 5.422817 6.422798 3.905058 6.384880 3.411546 7.745656 3.397340 7.664770 2.153100 8.823062 2.151090 8.787888 1.085859 5.825662 5.779333 8.066208 4.284126 7.913922 2.468462 9.819821 2.479492 9.762876 0.000000 1.8185958 0.3981131 0.3334916 -9.92910 -9.91929 -9.91040 -9.91040 -9.90745 -9.90723 -9.90630 -9.90622 -9.90578 -9.90562 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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 -14.04000 -14.03912 -9.94396 -9.94366 -9.92948 -9.92910 -9.91929 -9.91040 -9.91040 -9.90745 -9.90723 -9.90630 -9.90622 -9.90578 -9.90562 -0.99703 -0.80574 -0.79803 -0.73494 -0.73173 -0.68991 -0.68547 -0.63014 -0.62398 -0.57065 -0.55254 -0.53796 -0.52448 -0.47906 -0.44957 -0.44435 -0.42708 -0.42462 -0.41743 -0.39558 -0.39370 -0.38036 -0.37673 -0.36009 -0.35074 -0.34127 -0.32427 -0.32245 -0.31336 -0.30666 -0.29305 -0.23735 -0.23488 -0.22745 -0.21806 -0.14335 -0.14114 -0.04615 -0.03940 -0.03419 -0.02430 0.08768 0.08974 0.09645 0.10156 0.10929 0.13033 0.13381 0.13400 0.14040 0.14791 0.15348 0.16859 0.18803 0.19248 0.19745 0.21136 0.21630 0.22512 0.23603 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0.23145 1.17437 0.81411 0.75653 0.51389 0.94277 0.91948 0.76626 0.12105 -0.00687 0.22593 1.17437 0.81412 0.75650 0.51366 0.94378 0.91927 0.76574 0.11995 -0.00736 0.22716 0.51012 0.24110 0.51064 0.24484 0.51965 0.23915 0.51970 0.23950 0.51696 0.23234 0.51692 0.23224 0.52027 0.24384 0.52028 0.24375 0.52005 0.24342 0.52007 0.24320 0.0156 -2.3091 -0.0065 2.3092 -70.3141 -77.2253 -93.9141 -0.0486 0.7081 -0.1157 10.1704 3.2592 -13.4296 -0.0486 0.7081 -0.1157 0.3775 0.4915 0.3044 0.0178 8.1713 -1.4629 -0.1003 -2.1386 -0.0127 -9.2296 -3013.2774 -737.9815 -151.3046 -1.4057 25.8904 -0.1167 0.7506 -7.3580 -0.2889 -626.0531 -672.6016 -167.4975 0.0310 1.5547 0.4908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326735 0.000000 2.766970 2.778226 0.000000 2.323233 2.714863 1.551741 0.000000 2.714476 2.326671 1.552021 2.781159 0.000000 1.429243 2.253916 2.646290 1.438312 3.329203 0.000000 2.254756 1.428088 2.649444 3.325518 1.438253 3.306080 0.000000 3.639042 4.060483 2.547016 1.418222 4.015695 2.432772 4.703318 0.000000 4.064099 3.640962 2.545905 4.017258 1.418464 4.710279 2.432731 5.085801 0.000000 2.559656 3.457028 3.933099 2.498630 4.737056 1.411543 4.648272 2.837969 6.106624 0.000000 3.462693 2.555914 3.936943 4.733104 2.498715 4.649742 1.412359 6.097668 2.837061 5.934502 0.000000 4.211602 4.819080 3.857880 2.466696 5.237954 2.800762 5.719678 1.411821 6.400299 2.449075 7.119755 0.000000 4.825723 4.211398 3.858274 5.237869 2.467163 5.726575 2.801471 6.396969 1.411452 7.128487 2.448620 7.677140 0.000000 3.796067 4.582901 4.402801 2.866318 5.532719 2.428777 5.700472 2.455999 6.832660 1.409021 7.054041 1.418565 7.994050 0.000000 4.590036 3.793405 4.405593 5.530457 2.866947 5.704906 2.429655 6.825683 2.455794 7.058661 1.408457 7.988821 1.418905 8.091909 0.000000 3.372259 3.671613 1.110728 2.132944 2.141783 3.211929 3.404649 2.800527 2.714303 4.358379 4.607275 4.069439 4.101106 4.703015 4.876597 0.000000 3.691805 3.430521 1.110094 2.143672 2.136207 3.423162 3.247546 2.694156 2.774591 4.619998 4.392305 4.088066 4.058594 4.876685 4.717817 1.760648 0.000000 4.497528 4.765565 2.721134 2.175960 4.257802 3.434558 5.177659 1.097549 5.089986 3.935262 6.518242 2.173508 6.450772 3.446001 7.063982 2.805501 2.495769 0.000000 4.768431 4.500461 2.717280 4.261120 2.175874 5.185811 3.434391 5.093440 1.097611 6.529727 3.934397 6.458468 2.173062 7.074749 3.445852 2.535460 2.748114 4.890442 0.000000 2.853755 3.785431 4.806851 3.480352 5.382421 2.172296 5.047593 3.932173 6.763294 1.094429 6.201570 3.450752 7.655324 2.188882 7.417662 5.242286 5.563135 5.029526 7.289563 0.000000 3.790739 2.847216 4.810978 5.376596 3.480084 5.046438 2.172358 6.751506 3.931264 6.197665 1.094437 7.642391 3.450539 7.408538 2.188507 5.544473 5.285990 7.275659 5.028652 6.294983 0.000000 5.305341 5.877717 4.716589 3.453135 6.173105 3.895892 6.744010 2.174275 7.252632 3.439605 8.142135 1.095268 8.570069 2.181474 8.961324 4.829726 4.787576 2.495936 7.198808 4.357098 8.689063 0.000000 5.885383 5.305164 4.716005 6.173666 3.453546 6.752226 3.896619 7.250148 2.174044 8.153247 3.439190 8.571814 1.095266 8.968997 2.181825 4.807822 4.806859 7.191207 2.495495 8.704891 4.357023 9.416902 0.000000 4.717011 5.532541 5.496307 3.961616 6.611981 3.425149 6.714390 3.446396 7.919440 2.174330 8.039394 2.182994 9.067686 1.095347 9.122718 5.758488 5.952400 4.346181 8.159444 2.527107 8.321934 2.511303 10.049610 0.000000 5.540793 4.713370 5.499260 6.609260 3.962232 6.718843 3.426055 7.911283 3.446208 8.044060 2.173994 9.061166 2.183342 9.122105 1.095335 5.952599 5.774410 8.147034 4.346048 8.331712 2.527019 10.040127 2.511788 10.136427 0.000000 1.8766357 0.3695927 0.3167855 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= 167 167 167 167 167 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= 6105 NPrTT= 31720 LenC2= 5650 LenP2D= 19563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.702995796256 -609.730171518113 -0.027175721857 -609.452099422821 0.278072095291 -609.826519419687 -0.374419996866 -609.767200887443 0.059318532244 -609.725863263437 0.041337624006 -609.908514968246 -0.182651704809 -609.899182732251 0.009332235995 -609.870480305906 0.028702426345 -609.870489088771 -0.000008782864 -609.888487652014 -0.017998563243 -609.883925383408 0.004562268605 -609.912105311289 -0.028179927881 -609.902740921718 0.009364389571 -609.906507455213 -0.003766533495 -609.911070008924 -0.004562553711 -609.912293249697 -0.001223240773 -609.905244166010 0.007049083687 -609.905339207042 -0.000095041033 -609.913936098110 -0.008596891068 -609.913744506669 0.000191591440 -609.914043139283 -0.000298632613 -609.914113237283 -0.000070098000 -609.914105771609 0.000007465674 -609.914113513727 -0.000007742119 -609.914113517463 -0.000000003736 -609.914113513070 0.000000004393 -609.914113518008 -0.000000004938 -609.914113518292 -0.000000000284 -609.914113518383 -0.000000000091 -609.914113518370 0.000000000013 -609.914113518 31 6.079089781262e+02 -3.192315408198e+03 1.087227227941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12473274e-03 -9.08477531e-01 -2.56678486e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.045612461 -0.031240461 0.092047096 0.047361454 -0.029763997 -0.091706479 -0.000134283 0.007864529 -0.001327732 0.019774993 -0.005911097 -0.009528172 -0.019230149 -0.006094940 0.011325434 -0.051708224 0.039338048 0.000175179 0.049844765 0.040173967 -0.000452706 -0.001814736 -0.001392212 0.002206086 0.001859967 -0.001144646 -0.002444836 -0.015850106 0.002834436 0.006449781 0.016449938 0.002770222 -0.007095108 -0.005434344 -0.015896829 -0.002914804 0.005135205 -0.016485135 0.003076849 -0.008178856 0.014753466 0.003359051 0.007564624 0.015574059 -0.003852466 0.001321181 -0.006369272 0.003461975 -0.001341677 -0.006577376 -0.002413053 0.003395640 -0.005389867 -0.001240985 -0.003388980 -0.005493399 0.001197011 0.002456359 0.005060530 0.000740262 -0.002547964 0.005021291 -0.000652280 -0.004829542 -0.003928539 -0.001654345 0.004869547 -0.003965992 0.001465000 -0.005915625 0.003106793 -0.000746000 0.005953274 0.003156421 0.000525242 0.092047096 0.021538041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.959830580656 -609.959853029604 -0.000022448948 -609.959851720366 0.000001309238 -609.959853380786 -0.000001660420 -609.959853488375 -0.000000107589 -609.959853549085 -0.000000060710 -609.959853555397 -0.000000006312 -609.959853555865 -0.000000000467 -609.959853555922 -0.000000000057 -609.959853555928 -0.000000000006 -609.959853556 10 6.068780499817e+02 -3.161138608678e+03 1.072308188646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -14.046066 -14.045897 -9.945378 -9.945211 -9.933464 -9.933276 -9.926818 -9.915601 -9.915567 -9.915276 -9.915239 -9.914436 -9.914398 -9.913916 -9.913756 -0.952965 -0.799740 -0.785888 -0.729680 -0.723508 -0.688415 -0.677971 -0.625906 -0.621000 -0.561828 -0.551870 -0.529577 -0.519489 -0.470708 -0.449334 -0.438626 -0.419105 -0.418022 -0.413061 -0.396454 -0.392527 -0.379820 -0.366404 -0.357277 -0.339725 -0.332045 -0.323918 -0.323618 -0.315527 -0.306262 -0.280350 -0.241873 -0.236390 -0.229852 -0.215013 -0.171374 -0.125016 -0.048529 -0.045077 -0.039289 -0.030799 0.074824 0.087330 0.088363 0.094812 0.103876 0.125767 0.127065 0.127509 0.135680 0.142288 0.143211 0.163483 0.166017 0.183572 0.184972 0.202353 0.206991 0.216623 0.224522 0.224869 0.242160 0.265287 0.267603 0.270043 0.275160 0.282051 0.289018 0.295780 0.301288 0.325116 0.334444 0.339838 0.348096 0.352889 0.361153 0.363362 0.365886 0.372126 0.377692 0.382013 0.393574 0.396505 0.401528 0.405090 0.411657 0.416033 0.420527 0.443533 0.444255 0.450609 0.457059 0.465317 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S 1.16006 0.82992 0.91390 0.85661 0.93843 0.80900 1.06118 0.06147 0.25972 0.20677 1.16006 0.82992 0.91409 0.85566 0.93857 0.80913 1.06101 0.06129 0.25949 0.20666 1.17425 0.81413 0.71814 0.72745 0.84798 0.89562 0.93323 0.10313 0.21648 0.17952 1.17444 0.81389 0.75623 0.43583 0.89356 0.89538 0.76863 -0.07287 -0.16909 0.20119 1.17445 0.81389 0.75644 0.43585 0.89416 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0.25310 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.097061 -0.095882 -0.609923 0.302805 0.300593 0.097178 0.094481 -0.343953 -0.339256 -0.367486 -0.366966 -0.257241 -0.257202 -0.212253 -0.211864 0.241000 0.238269 0.234338 0.234628 0.247129 0.247067 0.229206 0.229234 0.231510 0.231650 0.00000 3.47091269e-03 -8.74236094e-01 4.84418009e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0088 -2.2221 0.0123 2.2221 -68.6675 -77.5125 -94.2632 -0.0381 -0.1950 -0.0769 11.4802 2.6352 -14.1154 -0.0381 -0.1950 -0.0769 0.0292 0.1913 0.8236 -0.0346 9.1759 -0.7378 -0.0788 -1.9664 0.0898 -12.8849 -3197.0973 -710.8029 -167.2277 -1.3196 7.4921 -0.4308 0.9471 -6.8619 0.3577 -660.2180 -721.8424 -161.3555 0.1433 0.2460 0.3771 0 -609.9598536 8.783E-9 1.391E-4 8.5352643,1.9592159,-10.4944802,-0.0282946,-0.1449898,-0.0571624 C01 [X(C13H10N2)] 0.0034709 -0.8742361 0.0048442 @ 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AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067493 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26456.inp" -scrdir="/scratch/" chk=000067493-Freq.chk nprocshared=8 mem=31GB #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 000067493 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000634 0.000139 0.086315 0.022351 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.809104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.9924891898 170 400 170 51 51 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 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326735 0.000000 2.766971 2.778227 0.000000 2.323233 2.714863 1.551741 0.000000 2.714476 2.326671 1.552021 2.781159 0.000000 1.429243 2.253915 2.646289 1.438312 3.329202 0.000000 2.254756 1.428088 2.649444 3.325518 1.438253 3.306080 0.000000 3.639042 4.060483 2.547015 1.418222 4.015695 2.432773 4.703318 0.000000 4.064099 3.640962 2.545905 4.017258 1.418464 4.710278 2.432731 5.085801 0.000000 2.559656 3.457028 3.933099 2.498630 4.737056 1.411543 4.648272 2.837969 6.106624 0.000000 3.462694 2.555914 3.936943 4.733104 2.498715 4.649742 1.412359 6.097669 2.837061 5.934503 0.000000 4.211603 4.819080 3.857880 2.466696 5.237954 2.800763 5.719679 1.411821 6.400298 2.449075 7.119755 0.000000 4.825724 4.211398 3.858275 5.237870 2.467164 5.726575 2.801471 6.396969 1.411453 7.128487 2.448621 7.677141 0.000000 3.796066 4.582901 4.402801 2.866318 5.532718 2.428777 5.700472 2.455999 6.832659 1.409021 7.054042 1.418565 7.994050 0.000000 4.590036 3.793405 4.405593 5.530458 2.866947 5.704906 2.429654 6.825684 2.455794 7.058661 1.408456 7.988821 1.418906 8.091909 0.000000 3.372259 3.671612 1.110727 2.132944 2.141783 3.211928 3.404649 2.800527 2.714303 4.358379 4.607275 4.069439 4.101107 4.703015 4.876597 0.000000 3.691805 3.430520 1.110093 2.143672 2.136207 3.423162 3.247546 2.694156 2.774590 4.619998 4.392305 4.088066 4.058594 4.876685 4.717817 1.760648 0.000000 4.497529 4.765565 2.721134 2.175960 4.257803 3.434558 5.177660 1.097548 5.089985 3.935262 6.518242 2.173508 6.450773 3.446001 7.063983 2.805501 2.495769 0.000000 4.768431 4.500460 2.717279 4.261120 2.175874 5.185811 3.434391 5.093440 1.097611 6.529727 3.934398 6.458468 2.173062 7.074749 3.445853 2.535460 2.748114 4.890441 0.000000 2.853755 3.785431 4.806852 3.480352 5.382421 2.172296 5.047593 3.932173 6.763294 1.094429 6.201571 3.450752 7.655325 2.188882 7.417662 5.242285 5.563135 5.029525 7.289563 0.000000 3.790739 2.847216 4.810979 5.376596 3.480084 5.046438 2.172358 6.751507 3.931264 6.197665 1.094437 7.642391 3.450539 7.408538 2.188506 5.544473 5.285990 7.275659 5.028653 6.294983 0.000000 5.305340 5.877717 4.716589 3.453135 6.173104 3.895892 6.744010 2.174275 7.252631 3.439605 8.142135 1.095268 8.570069 2.181474 8.961323 4.829726 4.787576 2.495935 7.198808 4.357097 8.689063 0.000000 5.885383 5.305164 4.716005 6.173666 3.453546 6.752225 3.896619 7.250148 2.174045 8.153247 3.439189 8.571814 1.095265 8.968997 2.181825 4.807822 4.806859 7.191207 2.495496 8.704891 4.357023 9.416902 0.000000 4.717011 5.532541 5.496307 3.961616 6.611981 3.425150 6.714391 3.446397 7.919440 2.174330 8.039395 2.182995 9.067687 1.095348 9.122718 5.758488 5.952400 4.346181 8.159445 2.527107 8.321934 2.511303 10.049610 0.000000 5.540793 4.713370 5.499259 6.609260 3.962232 6.718843 3.426054 7.911282 3.446208 8.044060 2.173993 9.061166 2.183342 9.122104 1.095334 5.952598 5.774409 8.147034 4.346048 8.331712 2.527019 10.040126 2.511788 10.136427 0.000000 C13H10N2 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 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:25N2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s1s4;s2s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8766355 0.3695927 0.3167854 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= 6105 NPrTT= 31720 LenC2= 5650 LenP2D= 19563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.768992047388 -609.801455206713 -0.032463159324 -609.739376909924 0.062078296789 -609.799022471935 -0.059645562011 -609.946067140482 -0.147044668547 -609.954758167439 -0.008691026958 -609.958566958478 -0.003808791039 -609.959460859798 -0.000893901320 -609.959806219537 -0.000345359739 -609.959884090508 -0.000077870972 -609.959886201093 -0.000002110585 -609.959853600576 0.000032600517 -609.959852967319 0.000000633257 -609.959853860834 -0.000000893516 -609.959853894611 -0.000000033777 -609.959853914188 -0.000000019577 -609.959853915569 -0.000000001381 -609.959853915889 -0.000000000319 -609.959853915923 -0.000000000035 -609.959853915933 -0.000000000009 -609.959853916 20 6.068780482815e+02 -3.161138551314e+03 1.072308159927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 4160749568 MDV= 4055001229 LenX= 4055001229 LenY= 4054971888 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= 14535 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 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= 7.78D-15 1.28D-09 XBig12= 9.77D+02 2.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.61D+02 3.41D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 9.66D-01 9.96D-02. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 5.67D-04 2.44D-03. 55 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 8.83D-08 3.14D-05. 11 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 8.05D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 2.04D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.905 -0.252 147.414 0.236 -0.030 70.298 523.882 -1.402 351.097 17.283 -0.435 133.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.800S Thu Jun 1 21:26:15 2017 -14.04607 -14.04590 -9.94538 -9.94521 -9.93346 -9.93328 -9.92682 -9.91560 -9.91557 -9.91528 -9.91524 -9.91444 -9.91440 -9.91392 -9.91376 -0.95296 -0.79974 -0.78589 -0.72968 -0.72351 -0.68841 -0.67797 -0.62591 -0.62100 -0.56183 -0.55187 -0.52958 -0.51949 -0.47071 -0.44933 -0.43863 -0.41910 -0.41802 -0.41306 -0.39645 -0.39253 -0.37982 -0.36640 -0.35728 -0.33972 -0.33205 -0.32392 -0.32362 -0.31553 -0.30626 -0.28035 -0.24187 -0.23639 -0.22985 -0.21501 -0.17137 -0.12502 -0.04853 -0.04508 -0.03929 -0.03080 0.07482 0.08733 0.08836 0.09481 0.10388 0.12577 0.12706 0.12751 0.13568 0.14229 0.14321 0.16348 0.16602 0.18357 0.18497 0.20235 0.20699 0.21662 0.22452 0.22487 0.24216 0.26529 0.26760 0.27004 0.27516 0.28205 0.28902 0.29578 0.30129 0.32512 0.33444 0.33984 0.34810 0.35289 0.36115 0.36336 0.36589 0.37213 0.37769 0.38201 0.39357 0.39651 0.40153 0.40509 0.41166 0.41603 0.42053 0.44353 0.44425 0.45061 0.45706 0.46532 0.47821 0.49223 0.51515 0.52693 0.54388 0.57660 0.58662 0.59339 0.59819 0.60882 0.61201 0.61500 0.62253 0.65671 0.68542 0.70207 0.70926 0.71928 0.72361 0.78339 0.81373 0.83698 0.87094 0.90638 0.91073 0.91681 0.93990 0.94597 0.96957 0.98814 0.98871 1.02747 1.06446 1.08895 1.10619 1.12206 1.13982 1.15068 1.18592 1.19737 1.27893 1.29725 1.40438 1.42196 1.45849 1.45986 1.48711 22.28165 22.38261 22.53308 22.54440 22.56543 22.56616 22.63097 22.64837 22.66359 22.67901 22.69694 22.76703 22.77106 31.46806 31.51615 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.097058 -0.095885 -0.609922 0.302808 0.300590 0.097175 0.094483 -0.343952 -0.339255 -0.367489 -0.366966 -0.257242 -0.257202 -0.212252 -0.211865 0.241000 0.238268 0.234339 0.234627 0.247129 0.247067 0.229207 0.229234 0.231509 0.231650 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 N N C C C C C C C C C C C C C -0.097058 -0.095885 -0.130653 0.302808 0.300590 0.097175 0.094483 -0.109613 -0.104628 -0.120360 -0.119898 -0.028035 -0.027968 0.019257 0.019785 0.00000 -3.40515907e-03 8.74245879e-01 2.63016410e-03 2.70905139e+02 -2.52203700e-01 1.47413964e+02 2.36311523e-01 -2.97781410e-02 7.02979595e+01 -7.0527 0.0003 0.0004 0.0005 4.9368 12.9723 37.5742 101.9663 144.5824 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 37.1886 101.9641 144.5800 157.3960 219.3774 247.8451 297.1764 331.2374 404.4486 416.3841 431.5899 467.2455 514.4946 521.1577 552.4229 588.9746 629.0923 637.6566 693.8230 717.3833 732.7577 764.1664 769.1639 776.8528 823.3982 842.7602 850.6740 875.3793 906.4463 945.3445 952.9912 981.4385 981.7876 1024.5335 1027.4611 1085.9834 1087.7037 1141.2731 1160.4728 1168.5909 1179.7212 1183.2833 1222.9329 1237.0207 1239.2255 1263.3230 1282.4895 1304.7131 1368.4626 1379.8723 1418.5865 1434.2067 1436.5815 1448.4328 1455.8126 1558.7820 1567.8742 1595.0657 1598.9477 2957.2974 2999.5395 3114.6810 3115.3729 3137.2826 3137.3199 3153.9775 3154.1249 3169.3564 3169.7207 3.3207 3.9802 2.5465 4.9166 5.1592 5.1760 5.0133 5.9672 3.5239 2.9092 4.8377 4.9514 7.4332 5.0903 4.0485 6.5009 5.8540 4.8653 2.3843 3.9512 2.0079 1.5069 4.6661 2.4628 2.6079 2.4298 1.9918 1.8451 2.0272 1.3983 1.5305 1.3271 1.3301 2.4712 2.1362 2.5196 3.5796 1.9550 1.6540 1.1049 1.4622 2.1585 1.5109 1.2426 2.7116 2.3751 2.4183 1.7029 7.0724 3.3484 1.2778 2.1104 2.3887 2.5466 2.1066 5.7265 6.1415 6.4215 6.4140 1.0598 1.0975 1.0883 1.0883 1.0878 1.0878 1.0937 1.0938 1.1001 1.1001 0.0027 0.0244 0.0314 0.0718 0.1463 0.1873 0.2609 0.3857 0.3396 0.2972 0.5309 0.6369 1.1593 0.8146 0.7279 1.3287 1.3650 1.1656 0.6763 1.1981 0.6352 0.5184 1.6265 0.8757 1.0417 1.0168 0.8492 0.8330 0.9814 0.7363 0.8189 0.7531 0.7554 1.5283 1.3287 1.7507 2.4952 1.5003 1.3123 0.8890 1.1990 1.7806 1.3314 1.1203 2.4534 2.2333 2.3435 1.7079 7.8034 3.7563 1.5151 2.5577 2.9046 3.1478 2.6305 8.1981 8.8950 9.6260 9.6616 5.4608 5.8178 6.2205 6.2232 6.3084 6.3085 6.4103 6.4110 6.5106 6.5120 0.0468 0.0523 8.8513 1.4400 8.5778 0.2774 10.9918 1.2028 2.2161 24.1976 2.2447 0.8208 2.1381 4.4681 17.0377 2.4066 0.0394 2.3173 23.2629 4.8776 2.9072 139.9952 2.8256 8.1732 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