Gaussian 09 GINC-KIMIK2119 CBGUSER 000146745 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5223.inp" -scrdir="/scratch/" chk=000146745.chk nprocshared=8 mem=21GB #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 000146745 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 3 6 5 8 4 9 7 11 7 12 10 14 17 13 18 15 19 13 20 16 21 22 23 24 25 26 27 28 16 29 30 1.4194 1.4399 1.4173 1.3973 1.4053 1.4194 1.4176 1.3972 1.4055 1.391 1.499 1.3975 1.4964 1.0893 1.3915 1.087 1.3974 1.0716 1.3862 1.0872 1.3914 1.0887 1.0951 1.0953 1.096 1.0858 1.0985 1.0946 1.0945 1.3862 1.0865 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 5 1 1 4 3 3 7 2 2 7 1 1 10 4 4 5 2 2 13 3 3 15 6 6 13 4 4 16 5 5 5 22 22 23 8 8 10 6 6 6 26 26 27 9 9 16 11 11 15 1 1 1 2 2 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 6 6 5 8 8 4 9 9 7 11 11 7 12 12 10 14 14 5 17 17 13 18 18 15 19 19 13 20 20 16 21 21 22 23 24 23 24 24 10 25 25 26 27 28 27 28 28 16 29 29 15 30 30 119.2066 116.6751 124.1182 119.9333 120.5822 119.4845 119.1802 124.1482 116.6716 119.9493 120.5765 119.4742 120.8654 122.4241 116.7105 122.1651 126.4448 111.3901 120.8651 119.4286 119.7062 121.0251 122.1945 116.7803 122.1672 126.5319 111.3009 119.9842 122.1341 117.8816 121.026 120.5606 118.4134 110.6397 110.6387 112.1256 109.8089 106.7419 106.736 119.5682 120.1672 120.2646 112.251 111.185 111.1898 103.8263 103.8345 114.1318 119.9826 120.0653 119.9521 119.5761 120.1628 120.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 4 4 3 3 11 11 3 3 7 7 2 2 12 12 2 2 2 7 7 7 1 1 14 14 1 1 1 10 10 10 2 2 18 18 3 3 19 19 6 6 20 20 4 4 21 21 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 8 5 8 4 9 4 9 10 14 10 14 7 12 7 12 13 18 13 18 7 11 7 11 15 19 15 19 5 17 5 17 16 21 16 21 4 17 4 17 22 23 24 22 23 24 13 20 13 20 26 27 28 26 27 28 10 25 10 25 16 29 16 29 8 25 8 25 15 30 15 30 11 30 11 30 0.0095 -179.9905 -179.9905 0.0095 0.0046 180.0 -179.9954 0.0 -0.0048 -179.9952 179.9952 0.0048 -0.0192 -179.9814 179.9808 0.0186 -0.0001 -179.9997 179.9999 0.0003 -0.0093 179.9907 179.995 -0.0051 180.0 0.0067 -0.0045 -179.9979 -0.0001 -179.9953 179.9999 0.0047 0.0002 -179.9986 -179.9998 0.0014 0.0146 -179.9902 179.9789 -0.026 -60.9555 60.971 -179.9963 119.0808 -118.9926 0.0401 -0.0094 -179.9938 179.9823 -0.0021 179.9987 -64.1849 64.1689 0.0075 115.8238 -115.8224 -0.0144 -179.9968 179.9852 0.0028 0.0191 180.0 -179.9867 -0.0057 0.0189 -179.9987 -179.996 -0.0136 0.0143 -179.9972 -179.9869 0.0016 -0.0237 179.9879 179.9954 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7274 LenP2D= 24794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00779 0.00814 0.01513 0.01589 0.01745 0.01780 0.01822 0.01941 0.01949 0.01992 0.01993 0.02058 0.02060 0.02106 0.02109 0.02147 0.02170 0.02189 0.02190 0.02198 0.02200 0.02239 0.02239 0.06694 0.07087 0.07247 0.07389 0.14243 0.15892 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16065 0.16157 0.22001 0.22034 0.22571 0.23500 0.23642 0.24529 0.24647 0.24929 0.25004 0.25119 0.32454 0.32537 0.33179 0.33944 0.34172 0.34217 0.34251 0.34292 0.34310 0.34898 0.34971 0.35156 0.35181 0.35239 0.35304 0.35335 0.36901 0.37481 0.39307 0.39938 0.40600 0.41479 0.43393 0.43772 0.44964 0.45523 0.45810 0.45980 0.46300 0.46631 0.47361 0.48327 0.84026 RFO step: Lambda=-3.57935251D-06. 1 2 0.00083379 0.00000033 0.00000028 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75893 2.79840 2.74639 2.75928 2.69904 2.74020 2.71101 2.72030 2.70028 2.60782 2.87052 2.66847 2.88163 2.07331 2.63593 2.06589 2.65294 2.04999 2.67249 2.07162 2.64183 2.07243 2.09159 2.09160 2.08380 2.06991 2.08476 2.08951 2.08951 2.68267 2.07095 2.06982 2.05631 2.04394 2.18293 2.12022 2.10395 2.05902 2.07239 2.19095 2.01985 2.10465 2.11005 2.06848 2.07972 2.11209 2.09138 2.08794 2.19645 1.99880 2.13308 2.05845 2.09165 2.11593 2.08163 2.08563 2.13921 2.10880 2.03518 2.14049 2.06545 2.07725 2.11926 2.06418 2.09975 1.95291 1.95291 1.92637 1.87023 1.87897 1.87896 2.07413 2.10937 2.09969 1.90987 1.96300 1.96301 1.86783 1.86783 1.88752 2.10822 2.08018 2.09479 2.06978 2.10800 2.10540 0.00007 -3.14152 -3.14153 0.00007 0.00005 -3.14159 -3.14153 0.00001 -0.00005 -3.14155 3.14153 0.00003 -0.00017 -3.14147 3.14143 0.00012 -0.00001 3.14158 3.14158 -0.00001 -0.00008 3.14151 3.14155 -0.00004 -3.14156 0.00006 -0.00001 -3.14158 -0.00001 -3.14157 3.14158 0.00002 0.00001 -3.14158 -3.14157 0.00002 0.00013 -3.14149 3.14144 -0.00018 -1.04930 1.04985 -3.14132 2.09259 -2.09145 0.00056 -0.00002 -3.14155 3.14149 -0.00004 3.14152 -1.06822 1.06807 0.00001 2.07345 -2.07344 -0.00006 -3.14158 3.14154 0.00001 0.00009 -3.14159 -3.14153 -0.00002 0.00008 -3.14158 -3.14158 -0.00005 0.00006 -3.14158 -3.14153 0.00001 -0.00011 3.14153 3.14157 0.00002 -0.00079 -0.00034 -0.00013 0.00011 -0.00010 -0.00060 0.00016 -0.00004 0.00002 -0.00013 -0.00026 -0.00030 -0.00039 0.00000 0.00000 -0.00002 -0.00033 -0.00005 -0.00009 0.00000 -0.00019 -0.00002 -0.00005 -0.00006 -0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00005 -0.00005 -0.00004 0.00017 0.00001 -0.00019 -0.00001 0.00012 -0.00010 0.00002 -0.00010 0.00008 0.00001 0.00003 -0.00005 -0.00014 -0.00004 0.00018 0.00009 -0.00004 -0.00005 -0.00005 -0.00011 0.00016 -0.00007 -0.00004 0.00011 -0.00005 -0.00014 0.00019 -0.00008 0.00001 0.00008 -0.00005 -0.00003 0.00008 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00007 0.00012 -0.00005 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 0.00012 -0.00008 0.00002 0.00008 -0.00010 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 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 -0.00009 -0.00010 -0.00009 -0.00011 -0.00004 -0.00007 -0.00002 -0.00006 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00002 0.00006 0.00002 -0.00007 -0.00004 0.00001 0.00003 0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00004 0.00002 0.00005 -0.00007 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00011 -0.00009 -0.00003 0.00017 -0.00014 -0.00005 0.00012 -0.00007 -0.00001 0.00008 -0.00007 -0.00002 -0.00002 0.00007 0.00009 -0.00006 -0.00006 0.00003 -0.00004 0.00002 0.00010 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0.00001 0.00000 0.00005 0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00012 -0.00012 0.00018 0.00018 0.00031 -0.00032 -0.00001 0.00001 -0.00063 -0.00032 0.00001 -0.00005 0.00010 0.00004 0.00007 0.00061 -0.00046 -0.00003 0.00051 -0.00056 0.00007 -0.00001 0.00008 0.00000 -0.00011 -0.00001 -0.00009 0.00001 -0.00008 0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00005 0.00000 0.00011 0.00006 0.00000 -0.00005 2.75687 2.79766 2.74626 2.75974 2.69882 2.73864 2.71156 2.72030 2.70037 2.60747 2.86967 2.66783 2.88040 2.07331 2.63584 2.06583 2.65211 2.04974 2.67229 2.07161 2.64131 2.07235 2.09142 2.09142 2.08373 2.06970 2.08461 2.08944 2.08943 2.68280 2.07080 2.06968 2.05683 2.04371 2.18265 2.12029 2.10453 2.05837 2.07224 2.19092 2.02003 2.10482 2.11022 2.06815 2.07917 2.11180 2.09221 2.08819 2.19661 1.99839 2.13302 2.05751 2.09265 2.11569 2.08117 2.08632 2.13903 2.10769 2.03646 2.14035 2.06528 2.07755 2.11905 2.06384 2.10030 1.95273 1.95268 1.92681 1.86995 1.87909 1.87909 2.07390 2.11009 2.09920 1.91057 1.96300 1.96299 1.86790 1.86790 1.88672 2.10812 2.08097 2.09410 2.06992 2.10858 2.10468 -0.00001 -3.14158 3.14159 0.00001 0.00003 -3.14154 -3.14156 0.00005 0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14156 3.14156 -0.00005 -0.00002 3.14156 3.14159 -0.00001 -0.00004 3.14158 3.14153 -0.00004 -3.14157 0.00003 0.00004 -3.14154 0.00002 -3.14155 3.14159 0.00003 0.00002 -3.14158 -3.14155 0.00003 0.00001 3.14157 -3.14157 -0.00001 -1.04898 1.04953 -3.14133 2.09260 -2.09208 0.00025 -0.00001 3.14158 -3.14159 0.00000 3.14159 -1.06761 1.06761 -0.00002 2.07397 -2.07400 0.00001 3.14159 -3.14157 0.00001 -0.00002 3.14159 3.14156 -0.00001 0.00000 -3.14157 -3.14159 0.00002 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000795 0.000113 0.003090 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.259065e-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 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 3 6 5 8 4 9 7 11 7 12 10 14 17 13 18 15 19 13 20 16 21 22 23 24 25 26 27 28 16 29 30 1.46 1.4808 1.4533 1.4601 1.4283 1.4501 1.4346 1.4395 1.4289 1.38 1.519 1.4121 1.5249 1.0971 1.3949 1.0932 1.4039 1.0848 1.4142 1.0963 1.398 1.0967 1.1068 1.1068 1.1027 1.0953 1.1032 1.1057 1.1057 1.4196 1.0959 1.0953 -DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 5 1 1 4 3 3 7 2 2 7 1 1 10 4 4 5 2 2 13 3 3 15 6 6 13 4 4 16 5 5 5 22 22 23 8 8 10 6 6 6 26 26 27 9 9 16 11 11 15 1 1 1 2 2 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 6 6 5 8 8 4 9 9 7 11 11 7 12 12 10 14 14 5 17 17 13 18 18 15 19 19 13 20 20 16 21 21 22 23 24 23 24 24 10 25 25 26 27 28 27 28 28 16 29 29 15 30 30 117.8181 117.1092 125.0727 121.4794 120.5476 117.9729 118.739 125.5324 115.7287 120.5878 120.8971 118.515 119.1591 121.0139 119.827 119.63 125.8471 114.5229 122.2166 117.9405 119.843 121.2338 119.2684 119.4979 122.5677 120.8251 116.6072 122.6408 118.3414 119.0178 121.4246 118.2685 120.3069 111.8938 111.8934 110.373 107.1561 107.657 107.6565 118.8386 120.8581 120.3033 109.4277 112.4716 112.4719 107.0187 107.019 108.1468 120.792 119.1854 120.0225 118.5899 120.7796 120.6305 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 6 6 2 2 6 6 2 2 3 3 1 1 8 8 1 1 5 5 1 1 9 9 1 1 4 4 3 3 11 11 3 3 7 7 2 2 12 12 2 2 2 7 7 7 1 1 14 14 1 1 1 10 10 10 2 2 18 18 3 3 19 19 6 6 20 20 4 4 21 21 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 5 5 5 5 8 8 8 8 4 4 4 4 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 8 5 8 4 9 4 9 10 14 10 14 7 12 7 12 13 18 13 18 7 11 7 11 15 19 15 19 5 17 5 17 16 21 16 21 4 17 4 17 22 23 24 22 23 24 13 20 13 20 26 27 28 26 27 28 10 25 10 25 16 29 16 29 8 25 8 25 15 30 15 30 11 30 11 0.0043 -179.9956 180.0037 0.0038 0.0028 -179.9998 -179.9966 0.0008 -0.0028 180.0023 -180.0035 0.0017 -0.0095 180.0071 179.9904 0.007 -0.0007 179.9992 179.9994 -0.0007 -0.0048 179.9955 179.9975 -0.0022 -179.9982 0.0034 -0.0007 -179.9991 -0.0004 -179.9988 179.9993 0.0009 0.0008 -179.9994 -179.9989 0.0009 0.0075 180.0058 -180.0089 -0.0106 -60.1202 60.1522 -179.9844 119.8965 -119.8311 0.0323 -0.0012 180.0024 -180.0058 -0.0022 179.9959 -61.2047 61.1958 0.0008 118.8002 -118.7993 -0.0035 180.0005 -180.0033 0.0007 0.005 180.0003 180.0035 -0.0012 0.0045 -179.9995 -179.9992 -0.0031 0.0034 -179.9995 -179.9964 0.0007 -0.0063 -180.0033 179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419396 0.000000 1.439923 2.466308 0.000000 2.466010 2.824591 1.419437 0.000000 2.438530 1.397295 2.819634 2.425065 0.000000 1.417341 2.414504 2.524220 3.793182 3.703519 0.000000 2.819389 2.425166 2.438667 1.397183 1.390965 4.234441 0.000000 2.453446 1.405338 3.759439 4.229657 2.420826 2.771263 3.701056 0.000000 2.524791 3.793832 1.417592 2.414707 4.234919 3.030659 3.703768 4.975838 0.000000 2.463912 2.799834 3.802103 4.928253 4.196804 1.397517 5.070811 2.400286 4.427618 0.000000 3.759320 4.229779 2.453521 1.405464 3.701001 4.975327 2.420711 5.634571 2.771284 6.210872 0.000000 3.832901 2.538839 4.316921 3.765677 1.499035 4.952939 2.460960 2.893046 5.730126 5.139907 4.878406 0.000000 2.844826 2.434526 4.284183 5.104390 3.701285 2.410589 4.859160 1.391466 5.235438 1.386206 6.487594 4.283707 0.000000 2.601518 3.843855 3.113951 4.530076 5.033172 1.496396 5.306821 4.256723 2.899384 2.391164 5.439172 6.371697 3.698324 0.000000 3.802426 4.928679 2.464053 2.800012 5.071041 4.427486 4.196864 6.211166 1.397397 5.823925 2.400311 6.509088 6.589801 4.191616 0.000000 4.284183 5.104554 2.844839 2.434595 4.859121 5.235019 3.701141 6.487624 2.410445 6.589558 1.391408 6.153320 7.126181 5.308337 1.386182 0.000000 3.908650 3.407803 3.423655 2.152725 2.150116 5.323315 1.089283 4.569702 4.566547 6.126811 2.638277 2.634027 5.815826 6.379841 4.811469 4.026965 0.000000 3.451585 2.187331 4.650939 4.883119 2.688623 3.857362 4.076168 1.087020 5.944201 3.363943 6.261332 2.547037 2.116793 5.339314 7.114665 7.250444 4.757530 0.000000 2.882773 4.282942 2.228530 3.432889 4.981872 2.860747 4.646389 5.270812 1.071578 4.208180 3.833985 6.476814 5.246671 2.214621 2.046685 3.314093 5.569620 6.312619 0.000000 3.457049 3.886703 4.700118 5.915908 5.283377 2.179783 6.140798 3.373034 5.108421 1.087220 7.145572 6.189475 2.124430 2.565487 6.496092 7.395984 7.203869 4.234917 4.684851 0.000000 4.635957 4.861062 3.442606 2.171748 4.049103 5.931948 2.661114 6.238097 3.859798 7.099330 1.088674 4.966473 7.230436 6.494100 3.377255 2.136069 2.410507 6.722033 4.921007 8.077330 0.000000 4.196364 2.864808 4.830625 4.408524 2.145645 5.172158 3.183328 2.895824 6.229125 5.186477 5.548271 1.095146 4.210617 6.616361 7.074697 6.786409 3.384294 2.363985 6.908205 6.185094 5.663582 0.000000 4.196305 2.864960 4.830306 4.408006 2.145740 5.172239 3.182887 2.896287 6.228755 5.186765 5.547568 1.095288 4.210996 6.616319 7.074193 6.785700 3.383749 2.364782 6.907936 6.185388 5.662784 1.792200 0.000000 4.603109 3.449312 4.801673 3.944242 2.164661 5.840577 2.547187 3.974021 6.167878 6.159193 4.805427 1.095954 5.365415 7.196501 6.744050 6.165932 2.242745 3.629512 7.024083 7.224373 4.650265 1.758390 1.758438 0.000000 3.930605 3.416983 5.369858 6.158959 4.571883 3.397323 5.816555 2.152575 6.302139 2.148872 7.550682 4.896640 1.085788 4.539648 7.665440 8.211246 6.718316 2.427088 6.257076 2.441981 8.262801 4.690879 4.691390 5.992490 0.000000 3.498341 4.573802 4.186843 5.594715 5.865650 2.165832 6.286311 4.691308 3.978785 2.438715 6.535987 7.107911 3.824438 1.098511 5.230283 6.389114 7.370601 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3.918280 6.230531 5.202030 5.357085 7.245451 2.161558 6.611716 3.419076 7.710305 7.523539 4.676062 1.095901 2.184739 5.926895 8.158850 2.424169 7.150397 4.337851 8.276998 8.276688 7.951498 8.590043 5.650020 4.217087 4.216993 0.000000 5.477443 6.248109 3.998146 3.460655 5.890559 6.462621 4.637470 7.667215 3.447615 7.817876 2.172843 7.143735 8.360494 6.468936 2.190752 1.095299 4.733356 8.344305 4.307799 8.604617 2.511930 7.814637 7.814090 7.028317 9.454344 7.550057 6.116954 6.116768 2.525991 0.000000 0.7928350 0.5028192 0.3088936 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7750 NPrTT= 39718 LenC2= 7245 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.79D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.991382717153 -617.100326545545 -0.108943828391 -617.252859597966 -0.152533052422 -617.249354745553 0.003504852414 -617.256550566768 -0.007195821216 -617.256899499689 -0.000348932920 -617.256910848076 -0.000011348387 -617.256913276870 -0.000002428794 -617.256946933659 -0.000033656789 -617.256947210244 -0.000000276585 -617.256947146995 0.000000063249 -617.256947378498 -0.000000231503 -617.256947384212 -0.000000005714 -617.256947384409 -0.000000000197 -617.256947384449 -0.000000000040 -617.256947384440 0.000000000009 -617.256947384 16 6.150993748827e+02 -3.447309491197e+03 1.207703980590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32762926e-01 -4.80419630e-02 -1.99662607e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002895937 -0.011869302 0.000005218 0.012859969 -0.009134172 0.000015425 -0.002815908 -0.017797138 -0.000008650 -0.013048517 -0.004575043 0.000004780 -0.035146407 0.044448463 -0.000052563 0.010989052 -0.026455304 -0.000011270 0.026688664 0.015348067 0.000026519 0.020303479 -0.001916009 -0.000008743 -0.017987729 -0.007503288 0.000019857 0.001672088 0.001756124 -0.000022098 -0.017091968 0.000279495 -0.000011080 0.003148067 0.003767476 -0.000049529 0.012995882 0.016923465 0.000027560 0.000183336 -0.014169998 0.000044077 0.007342646 -0.011706435 -0.000030453 -0.014646177 0.018874800 0.000020000 -0.002083414 0.003616182 -0.000003157 -0.002300902 0.006870658 -0.000003070 0.012843111 -0.004528772 0.000002962 -0.002354487 -0.006773600 0.000004270 0.001118968 0.006311442 -0.000003112 0.008220311 0.001947184 0.003312756 0.008164619 0.001928035 -0.003248501 -0.004562561 0.001558542 0.000005396 0.007005679 0.000592142 -0.000006347 0.007940338 0.001818867 -0.000007550 -0.011513075 -0.002579919 0.000447258 -0.011519980 -0.002584081 -0.000472793 -0.002254275 -0.005837070 0.000003671 -0.007046745 0.001389190 -0.000000832 0.044448463 0.010246476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.275646685322 -617.275706210206 -0.000059524884 -617.275695959984 0.000010250222 -617.275712012717 -0.000016052733 -617.275773861681 -0.000061848964 -617.275774091623 -0.000000229942 -617.275774133026 -0.000000041404 -617.275774262218 -0.000000129192 -617.275774277525 -0.000000015307 -617.275774277626 -0.000000000101 -617.275774277683 -0.000000000057 -617.275774277680 0.000000000003 -617.275774278 12 6.139491870859e+02 -3.410041501513e+03 1.189723294259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.920885 -9.918689 -9.918334 -9.913849 -9.913062 -9.912185 -9.902889 -9.902191 -9.901878 -9.901451 -9.899647 -9.899101 -9.898892 -9.897334 -9.893150 -9.892323 -0.797923 -0.768095 -0.741304 -0.706350 -0.687709 -0.679430 -0.652475 -0.618847 -0.617119 -0.560588 -0.555807 -0.535758 -0.511667 -0.470768 -0.465586 -0.433469 -0.431774 -0.417218 -0.393236 -0.380766 -0.380681 -0.375520 -0.371946 -0.367327 -0.358851 -0.344684 -0.338737 -0.335453 -0.331019 -0.318712 -0.311451 -0.303455 -0.282756 -0.278446 -0.268142 -0.249206 -0.229047 -0.200207 -0.185926 -0.065117 -0.059515 -0.022919 -0.003562 0.034711 0.082342 0.091706 0.095128 0.104732 0.112893 0.117609 0.127912 0.130178 0.138926 0.139092 0.143561 0.152222 0.159621 0.165537 0.171532 0.174370 0.186360 0.191686 0.206401 0.218844 0.220023 0.226932 0.236263 0.242153 0.249483 0.253866 0.261792 0.271212 0.284525 0.285716 0.290947 0.298633 0.303660 0.315524 0.324655 0.325727 0.337462 0.342011 0.347655 0.362055 0.366238 0.370654 0.374331 0.374841 0.378582 0.381849 0.393007 0.394794 0.404175 0.409280 0.417278 0.423060 0.427587 0.430631 0.445368 0.447497 0.472697 0.472836 0.480122 0.495759 0.512649 0.517387 0.528845 0.545446 0.554169 0.562388 0.575831 0.589066 0.606736 0.624790 0.629532 0.637853 0.652011 0.662064 0.672161 0.705169 0.717351 0.762702 0.814809 0.822671 0.852380 0.882533 0.896864 0.913374 0.928757 0.965175 0.968394 0.987548 0.995794 1.015959 1.025368 1.034799 1.053159 1.077008 1.079161 1.104943 1.111574 1.140134 1.158069 1.173268 1.194193 1.202083 1.227135 1.246004 1.259148 1.279010 1.304260 1.381679 1.407467 1.448660 1.458996 1.494782 22.273164 22.468025 22.520397 22.572284 22.598799 22.616332 22.626972 22.645443 22.656222 22.694534 22.709651 22.714843 22.764619 22.793034 22.796255 22.815289 15.954990 15.955761 15.954393 15.953843 15.954150 15.953123 15.955072 15.954618 15.955207 15.954081 15.954258 15.953526 15.953571 15.952489 15.955146 15.955575 1.463108 1.490554 1.495465 1.537416 1.594727 1.497973 1.645874 1.496139 1.511452 1.502248 1.431061 1.475500 1.480477 1.302274 1.194772 1.271757 1.220144 1.296766 1.316243 1.252295 0.889676 1.411456 0.927043 1.265355 1.345121 1.311574 0.951299 1.246565 1.240614 1.389003 0.976918 1.460683 1.560806 1.492606 1.055002 1.110161 1.157903 1.208938 1.227821 1.410781 1.401465 1.412485 1.466586 1.553228 1.130432 1.662052 1.082208 1.161695 1.177615 1.113996 1.155898 1.106859 1.188763 1.565609 1.169079 1.141701 1.047482 1.073368 0.942759 1.300256 1.233921 1.516610 1.053117 1.240646 1.509767 1.213516 1.078866 1.306852 1.427140 1.179196 1.422377 1.397664 1.320614 1.550823 1.714548 1.350528 1.659575 1.491324 1.713776 1.318069 1.427150 1.732200 1.781628 1.991627 1.870417 1.522135 2.028775 1.786249 2.020691 1.432571 2.233676 1.512613 1.972067 1.731578 1.880678 1.492277 1.746631 2.203663 1.535085 2.378610 1.512015 2.144982 2.166610 1.524391 2.383231 2.022322 1.551694 2.091976 1.574573 2.438222 2.364674 2.300654 2.391688 2.616127 2.041119 1.583935 2.918072 3.122474 2.804204 2.637549 3.150134 2.120035 2.119446 2.377771 2.410279 2.497793 2.860758 2.758567 2.902481 3.003414 2.866625 2.919644 2.898799 2.812113 2.861263 2.899662 3.010030 2.532715 2.689167 2.544153 2.697032 2.920139 2.649379 2.599532 2.847423 2.972474 2.942363 2.890425 2.764672 3.120238 2.799499 2.759923 2.881526 2.820891 2.893072 2.885934 57.412766 57.405684 57.408706 57.406166 57.405723 57.409772 57.406092 57.394005 57.401841 57.405908 57.397303 57.402057 57.397732 57.384989 57.388780 57.384120 6.139491870859D+02 PT919.700S 2017-07-20T15:10:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.104170 0.252169 0.179057 0.499454 0.351796 0.381197 -0.828351 -0.418019 -0.329453 -0.463740 -0.491338 -0.862959 -0.266895 -0.909803 -0.321407 -0.245435 0.245296 0.252502 0.255171 0.238854 0.247295 0.230561 0.230554 0.248545 0.231834 0.250488 0.236668 0.236700 0.231881 0.233207 0.00000 -9.91219 -9.90289 -9.90219 -9.90188 -9.90145 -9.89965 -9.89910 -9.89889 -9.89733 -9.89315 -9.89232 -0.79792 -0.76809 -0.74130 -0.70635 -0.68771 -0.67943 -0.65247 -0.61885 -0.61712 -0.56059 -0.55581 -0.53576 -0.51167 -0.47077 -0.46559 -0.43347 -0.43177 -0.41722 -0.39324 -0.38077 -0.38068 -0.37552 -0.37195 -0.36733 -0.35885 -0.34468 -0.33874 -0.33545 -0.33102 -0.31871 -0.31145 -0.30345 -0.28276 -0.27845 -0.26814 -0.24921 -0.22905 -0.20021 -0.18593 -0.06512 -0.05952 -0.02292 -0.00356 0.03471 0.08234 0.09171 0.09513 0.10473 0.11289 0.11761 0.12791 0.13018 0.13893 0.13909 0.14356 0.15222 0.15962 0.16554 0.17153 0.17437 0.18636 0.19169 0.20640 0.21884 0.22002 0.22693 0.23626 0.24215 0.24948 0.25387 0.26179 0.27121 0.28453 0.28572 0.29095 0.29863 0.30366 0.31552 0.32466 0.32573 0.33746 0.34201 0.34766 0.36205 0.36624 0.37065 0.37433 0.37484 0.37858 0.38185 0.39301 0.39479 0.40417 0.40928 0.41728 0.42306 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C C C H H H H H H H H H H H H H H 0.117418 0.243398 0.200448 0.438336 0.333790 0.360943 -0.783734 -0.402372 -0.340275 -0.437789 -0.473550 -0.854739 -0.277078 -0.879212 -0.289643 -0.252808 0.237609 0.250391 0.243919 0.225506 0.243652 0.231580 0.231609 0.242634 0.227846 0.237656 0.235188 0.235194 0.224323 0.229758 0.00000 1.33788209e-01 -4.93818115e-03 -1.26305570e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3401 -0.0126 -0.0003 0.3403 -83.2016 -80.1277 -101.0104 0.4023 -0.0002 -0.0011 4.9116 7.9855 -12.8971 0.4023 -0.0002 -0.0011 -8.4527 1.7807 0.0099 -0.5015 1.5540 -0.0014 1.0940 1.2751 0.0018 0.0008 -2534.3386 -1795.0282 -126.2388 -19.0049 0.0089 -30.0438 0.0147 0.0013 0.0163 -717.2226 -556.2131 -355.2739 0.0043 -0.0031 2.8905 0 -617.2757743 7.18E-9 1.982E-4 3.651678,5.9370303,-9.5887083,0.2990946,-0.0001538,-0.0007934 C01 [X(C16H14)] 0.1337882 -0.0049382 -0.0001263 @ 0.000073373 0.000742801 0.000002796 -0.000233914 -0.000949096 0.000007030 0.000134528 0.000571584 -0.000003732 0.000317979 -0.000540333 0.000001402 -0.000021735 0.000409743 -0.000025346 0.000003571 -0.000142640 -0.000006939 0.000213424 -0.000013879 0.000009230 -0.000024688 0.000067681 -0.000000645 -0.000529811 -0.000242605 0.000004954 -0.000170370 -0.000030574 -0.000004451 -0.000220437 -0.000099794 -0.000001256 -0.000083442 -0.000187663 0.000009359 -0.000027052 0.000035265 0.000007034 0.000289340 0.000350647 0.000003086 0.000373989 -0.000158579 -0.000008624 0.000114530 0.000283900 0.000006245 -0.000112656 -0.000063471 -0.000000262 -0.000075117 0.000019577 -0.000001130 0.000135224 0.000100005 0.000000998 -0.000026664 -0.000014948 0.000000930 0.000059525 -0.000001572 -0.000000825 -0.000019609 -0.000023406 -0.000052483 -0.000018422 -0.000028368 0.000053301 0.000020573 0.000000094 -0.000000477 -0.000062732 -0.000082563 -0.000001251 -0.000034355 -0.000022693 -0.000000077 -0.000027767 0.000008422 -0.000056436 -0.000026376 0.000009438 0.000056704 -0.000053007 0.000095738 0.000000642 0.000032098 -0.000092712 0.000000225 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000146745 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32191.inp" -scrdir="/scratch/" chk=000146745-Freq.chk nprocshared=8 mem=21GB #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 000146745 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000980 0.000201 0.002670 0.000979 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.796504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.0932372934 188 440 188 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459964 0.000000 1.480849 2.518384 0.000000 2.522003 2.859446 1.450051 0.000000 2.547529 1.460146 2.914217 2.468754 0.000000 1.453328 2.485442 2.603537 3.890380 3.842868 0.000000 2.895191 2.449488 2.509826 1.439520 1.380001 4.344594 0.000000 2.508208 1.428272 3.837601 4.286929 2.475560 2.848865 3.733303 0.000000 2.592350 3.875648 1.434603 2.442713 4.342736 3.149767 3.778738 5.093455 0.000000 2.476977 2.817675 3.868462 4.994122 4.276586 1.412096 5.126930 2.418410 4.556796 0.000000 3.841789 4.287428 2.504484 1.428929 3.746486 5.103610 2.465361 5.714045 2.807360 6.312934 0.000000 3.939312 2.593268 4.433133 3.854468 1.519014 5.076995 2.509397 2.913028 5.860281 5.188017 4.970905 0.000000 2.894312 2.460027 4.372763 5.176883 3.769220 2.479577 4.907153 1.394875 5.379153 1.414222 6.589584 4.305540 0.000000 2.652007 3.936916 3.197351 4.642111 5.192769 1.524893 5.439696 4.365346 3.028133 2.471193 5.585024 6.522739 3.811947 0.000000 3.874493 5.003494 2.489419 2.822472 5.157607 4.552670 4.261185 6.320446 1.403876 5.957547 2.422622 6.626342 6.730014 4.334388 0.000000 4.382211 5.185352 2.902863 2.465619 4.930860 5.386301 3.759675 6.597046 2.454918 6.730869 1.397998 6.262278 7.266617 5.479979 1.419605 0.000000 3.992075 3.451717 3.487326 2.180823 2.148256 5.441733 1.097147 4.621134 4.623330 6.194993 2.651255 2.706380 5.878364 6.515913 4.849310 4.047745 0.000000 3.493471 2.182168 4.699689 4.892011 2.668859 3.942087 4.043800 1.093223 6.033349 3.411372 6.284427 2.482025 2.154650 5.457669 7.185656 7.307414 4.742973 0.000000 2.864186 4.298546 2.197686 3.445607 5.045805 2.883347 4.691060 5.319212 1.084809 4.266163 3.890499 6.555612 5.320586 2.265329 2.124109 3.411655 5.609015 6.345934 0.000000 3.463027 3.913923 4.756843 5.980864 5.372656 2.159986 6.202885 3.407758 5.226469 1.096252 7.247176 6.249146 2.169303 2.599988 6.624617 7.536145 7.278166 4.311414 4.733969 0.000000 4.696064 4.877525 3.483769 2.174603 4.031379 6.040634 2.652440 6.269108 3.903846 7.168593 1.096681 4.998599 7.287304 6.632652 3.425124 2.168979 2.364390 6.685108 4.987173 8.151079 0.000000 4.304741 2.923088 4.957754 4.514096 2.187765 5.291226 3.250881 2.906003 6.374151 5.223740 5.662403 1.106823 4.215422 6.764656 7.210404 6.917408 3.479585 2.291609 6.995793 6.233500 5.720528 0.000000 4.304818 2.923296 4.957597 4.513734 2.187763 5.291442 3.250504 2.906518 6.373965 5.224131 5.661893 1.106826 4.215930 6.764794 7.210083 6.916931 3.479047 2.292336 6.995710 6.233912 5.719913 1.781250 0.000000 4.712814 3.503151 4.918106 4.033750 2.165548 5.971123 2.594441 3.999816 6.292566 6.214505 4.894364 1.102701 5.394557 7.354215 6.855598 6.266007 2.318478 3.572880 7.106949 7.290614 4.679449 1.783649 1.783646 0.000000 3.989560 3.456544 5.468083 6.241254 4.645945 3.464423 5.871965 2.170898 6.455733 2.182442 7.661129 4.917545 1.095347 4.652556 7.816170 8.360847 6.789239 2.495012 6.341618 2.498713 8.325504 4.688968 4.689573 6.020047 0.000000 3.527776 4.637768 4.265197 5.698113 5.998864 2.159046 6.398637 4.764038 4.119968 2.489957 6.682150 7.222365 3.903329 1.103210 5.395541 6.574493 7.488834 5.824620 3.289368 2.132800 7.722491 7.377507 7.377719 8.129936 4.532594 0.000000 3.017374 4.359914 3.241551 4.647500 5.493058 2.199287 5.578269 4.931513 2.809124 3.221577 5.435576 6.874733 4.492543 1.105722 3.981403 5.185988 6.613726 6.008806 1.975850 3.366393 6.498663 7.051204 7.273952 7.636471 5.352235 1.775880 0.000000 3.017324 4.359868 3.241464 4.647378 5.493019 2.199292 5.578173 4.931463 2.809037 3.221575 5.435414 6.874651 4.492495 1.105722 3.981290 5.185816 6.613617 6.008754 1.975844 3.366405 6.498493 7.273740 7.051143 7.636469 5.352190 1.775884 1.790759 0.000000 4.751760 5.982750 3.469519 3.918279 6.230530 5.202030 5.357085 7.245451 2.161558 6.611716 3.419075 7.710305 7.523539 4.676061 1.095900 2.184739 5.926894 8.158849 2.424169 7.150396 4.337851 8.276998 8.276688 7.951498 8.590043 5.650020 4.217087 4.216993 0.000000 5.477444 6.248109 3.998146 3.460656 5.890560 6.462621 4.637470 7.667216 3.447615 7.817876 2.172844 7.143736 8.360494 6.468936 2.190751 1.095299 4.733357 8.344306 4.307799 8.604617 2.511930 7.814637 7.814090 7.028318 9.454344 7.550058 6.116955 6.116768 2.525991 0.000000 C16H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,10,11,9,8,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s1;s4s5;s2;s3;s6;s4;s5;s8s10;s6;s9;s11s15;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7928350 0.5028192 0.3088936 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= 7750 NPrTT= 39718 LenC2= 7245 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.79D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.034835452331 -617.130246310981 -0.095410858650 -617.262262718380 -0.132016407400 -617.260586575463 0.001676142917 -617.275474293908 -0.014887718445 -617.275704436930 -0.000230143022 -617.275720774471 -0.000016337541 -617.275726301569 -0.000005527098 -617.275771105902 -0.000044804333 -617.275771163219 -0.000000057317 -617.275771364728 -0.000000201509 -617.275771538152 -0.000000173424 -617.275771548901 -0.000000010749 -617.275771549394 -0.000000000494 -617.275771549441 -0.000000000046 -617.275771549428 0.000000000013 -617.275771549 16 6.139491891970e+02 -3.410041476228e+03 1.189723278189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 2818572288 MDV= 2660620442 LenX= 2660620442 LenY= 2660584657 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208671. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 8.67D+02 2.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.16D+02 1.81D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 9.04D-01 1.01D-01. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 2.40D-04 1.63D-03. 65 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 3.00D-08 1.62D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 2.93D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 1.94D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.026 -0.017 200.971 -0.001 0.004 75.445 583.988 1.192 412.491 0.001 0.010 119.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.400S 2017-07-20T15:13:58.000+02:00 -9.92088 -9.91869 -9.91833 -9.91385 -9.91306 -9.91219 -9.90289 -9.90219 -9.90188 -9.90145 -9.89965 -9.89910 -9.89889 -9.89733 -9.89315 -9.89232 -0.79792 -0.76809 -0.74130 -0.70635 -0.68771 -0.67943 -0.65248 -0.61885 -0.61712 -0.56059 -0.55581 -0.53576 -0.51167 -0.47077 -0.46558 -0.43347 -0.43177 -0.41722 -0.39324 -0.38077 -0.38068 -0.37552 -0.37195 -0.36733 -0.35885 -0.34468 -0.33874 -0.33545 -0.33102 -0.31871 -0.31145 -0.30345 -0.28276 -0.27845 -0.26814 -0.24921 -0.22905 -0.20021 -0.18593 -0.06512 -0.05952 -0.02292 -0.00356 0.03471 0.08234 0.09171 0.09513 0.10473 0.11289 0.11761 0.12791 0.13017 0.13893 0.13909 0.14356 0.15222 0.15962 0.16554 0.17153 0.17437 0.18636 0.19169 0.20640 0.21884 0.22002 0.22693 0.23626 0.24215 0.24948 0.25386 0.26179 0.27121 0.28449 0.28571 0.29094 0.29863 0.30366 0.31551 0.32466 0.32572 0.33746 0.34201 0.34766 0.36206 0.36624 0.37066 0.37434 0.37484 0.37858 0.38185 0.39301 0.39480 0.40418 0.40929 0.41728 0.42306 0.42759 0.43063 0.44536 0.44750 0.47269 0.47284 0.48012 0.49577 0.51265 0.51739 0.52883 0.54545 0.55416 0.56239 0.57583 0.58908 0.60675 0.62480 0.62953 0.63786 0.65201 0.66206 0.67217 0.70517 0.71735 0.76271 0.81480 0.82268 0.85238 0.88254 0.89686 0.91337 0.92876 0.96516 0.96840 0.98754 0.99578 1.01595 1.02536 1.03480 1.05316 1.07701 1.07916 1.10494 1.11157 1.14010 1.15807 1.17326 1.19419 1.20207 1.22713 1.24601 1.25914 1.27901 1.30426 1.38168 1.40747 1.44866 1.45900 1.49478 22.27316 22.46802 22.52040 22.57228 22.59880 22.61633 22.62697 22.64544 22.65622 22.69453 22.70965 22.71484 22.76462 22.79303 22.79625 22.81529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.117508 0.243469 0.200124 0.438460 0.333835 0.360909 -0.783657 -0.402425 -0.340337 -0.437758 -0.473561 -0.854766 -0.277089 -0.879234 -0.289608 -0.252804 0.237607 0.250401 0.243946 0.225493 0.243661 0.231588 0.231618 0.242628 0.227850 0.237666 0.235197 0.235204 0.224315 0.229759 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 C C C C C C C C C C C C C C C C 0.117508 0.243469 0.200124 0.438460 0.333835 0.360909 -0.546050 -0.152024 -0.096391 -0.212265 -0.229900 -0.148931 -0.049240 -0.171167 -0.065293 -0.023044 0.00000 -1.33552889e-01 -1.00678546e-02 1.26274554e-04 2.68025634e+02 -1.72896804e-02 2.00970701e+02 -6.10157929e-04 4.38509668e-03 7.54447787e+01 -30.5387 -7.7438 -5.0144 -0.0007 -0.0004 0.0006 8.2862 77.5931 134.9311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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