Gaussian 09 GINC-KIMIK2019 CBGUSER 000046663 EM64L-G09RevD.01 13-May-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 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27377.inp" -scrdir="/scratch/" chk=000046663.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046663 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 16 16 14 14 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 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R33 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 18 19 18 8 9 6 26 27 6 8 10 7 9 13 12 15 11 20 14 18 14 21 16 22 23 17 24 17 25 28 29 30 31 1.3683 1.4316 1.2382 1.347 1.347 1.4214 1.0081 1.0083 1.3984 1.4052 1.4059 1.3985 1.4051 1.4057 1.3923 1.3923 1.3917 1.0847 1.3891 1.4541 1.397 1.0886 1.3918 1.0847 1.0863 1.3971 1.0886 1.3889 1.0858 1.0861 1.0941 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 6 6 26 6 6 8 4 4 5 6 6 9 3 3 5 3 3 7 5 5 11 10 10 14 8 8 14 7 7 16 11 11 12 9 9 17 13 13 17 15 15 16 1 1 2 1 1 1 29 29 30 1 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 26 27 27 8 10 10 5 7 7 9 13 13 5 12 12 7 15 15 11 20 20 14 18 18 14 21 21 16 22 22 12 23 23 17 24 24 17 25 25 16 28 28 2 11 11 29 30 31 30 31 31 116.8797 120.0968 121.905 121.6593 116.4357 117.7777 121.7796 120.4427 119.7282 119.6949 120.5769 117.771 121.7762 120.4528 121.8844 120.0661 118.0495 121.8932 120.0635 118.0433 120.378 122.0737 117.5484 119.5048 120.3123 120.183 121.6598 119.7283 118.6119 120.3715 123.326 116.3025 119.9653 122.6477 117.387 121.6599 119.7727 118.5674 119.5127 120.2731 120.2143 119.9599 119.9335 120.1066 123.9692 111.5832 124.4475 110.1586 110.1412 108.155 110.6911 108.8102 108.8242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 9 9 8 8 26 26 27 27 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 6 6 13 13 6 6 9 9 3 3 5 5 3 3 7 7 5 5 20 20 10 10 18 18 10 10 14 14 8 8 21 21 7 7 22 22 9 9 24 24 13 13 25 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 19 19 19 8 8 9 9 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 2 11 29 30 31 5 12 7 15 5 7 5 7 4 7 4 7 3 12 3 12 11 20 11 20 9 13 9 13 3 15 3 15 16 22 16 22 14 21 14 21 17 24 17 24 14 18 14 18 12 23 12 23 1 2 1 2 11 23 11 23 17 25 17 25 16 28 16 28 15 28 15 28 -0.0021 -179.9385 61.0195 -61.3612 179.8257 0.0052 -179.9908 0.0004 179.9949 0.2172 -179.7643 -179.862 0.1565 -179.9811 0.0002 0.0141 179.9954 -0.0054 179.9906 179.9993 -0.0046 -179.9951 0.0192 0.0 -179.9857 179.9863 -0.0138 0.0049 -179.9952 -0.0054 180.0 179.9947 0.0001 179.9953 0.0067 -0.0048 -179.9934 -179.9944 -0.003 0.0095 -179.9992 -179.99 -0.001 0.0047 179.9938 0.0 -179.9951 179.9863 -0.0088 0.0047 -179.998 179.9998 -0.0029 179.9324 -0.0037 -0.0627 -179.9987 -0.0097 179.9929 179.9989 0.0015 0.0047 -179.9953 179.9941 -0.0059 -0.0048 179.9891 -179.994 -0.0001 0.0 -179.9939 180.0 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8323 LenP2D= 27582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.72D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01274 0.01374 0.01409 0.01409 0.01607 0.01892 0.01948 0.02060 0.02063 0.02070 0.02071 0.02100 0.02103 0.02112 0.02127 0.02136 0.02154 0.02156 0.02158 0.02166 0.02182 0.02184 0.02199 0.02208 0.02218 0.02298 0.10240 0.10705 0.11537 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16061 0.16387 0.22001 0.22319 0.22614 0.23383 0.23621 0.24525 0.24720 0.25000 0.25000 0.25000 0.25000 0.25052 0.25116 0.28172 0.34108 0.34349 0.34401 0.34929 0.34978 0.35243 0.35280 0.35285 0.35356 0.35435 0.35601 0.38281 0.39013 0.41692 0.41914 0.42410 0.43185 0.44281 0.44835 0.45351 0.45528 0.45672 0.45868 0.46269 0.46338 0.46919 0.47084 0.47108 0.49748 0.51081 0.53967 0.54840 0.87742 RFO step: Lambda=-1.73010123D-05. 1 2 3 0.00180985 0.00000298 0.00000000 0.00000171 0.00000082 0.00000082 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 R33 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 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 2.64338 2.79134 2.38106 2.58383 2.59808 2.60527 1.91968 1.91865 2.72540 2.76261 2.69684 2.72317 2.75633 2.71350 2.72464 2.71873 2.64648 2.07358 2.72095 2.81088 2.62251 2.06738 2.63563 2.07444 2.06584 2.63182 2.06779 2.70997 2.07001 2.07071 2.08553 2.08556 2.07751 2.01701 2.04592 2.11500 2.11539 2.05280 2.06248 2.14779 2.07291 2.10561 2.10986 2.06772 2.05935 2.15212 2.07172 2.16380 2.05563 2.06375 2.16711 2.04784 2.06824 2.12047 2.13512 2.02760 2.09221 2.05245 2.13853 2.12282 2.03625 2.12411 2.11598 2.10807 2.05913 2.09421 2.07351 2.11546 2.11589 2.03831 2.12898 2.09588 2.09527 2.09203 2.09865 2.09653 2.08800 2.13458 1.95751 2.19109 1.92752 1.92739 1.83257 1.89877 1.93875 1.93861 -0.00018 -3.14159 1.04781 -1.05314 3.13905 0.00012 -3.14149 0.00011 -3.14152 0.00046 -3.14109 -3.14113 0.00052 -3.14143 0.00011 0.00017 -3.14147 -0.00024 3.14138 3.14135 -0.00022 -3.14143 0.00028 0.00017 -3.14130 -3.14154 0.00007 0.00010 -3.14147 -0.00023 3.14141 3.14135 -0.00020 -3.14144 0.00027 0.00017 -3.14131 -3.14145 0.00011 0.00012 -3.14150 -3.14146 0.00010 0.00009 -3.14153 -0.00002 3.14159 3.14146 -0.00011 -0.00009 3.14155 3.14149 -0.00006 3.14132 -0.00009 -0.00026 3.14152 0.00003 3.14158 -3.14153 0.00002 -0.00003 -3.14158 3.14146 -0.00009 0.00006 3.14158 -3.14150 0.00002 -0.00009 3.14157 3.14146 -0.00007 0.00048 0.00089 -0.00071 -0.00014 0.00003 0.00039 -0.00009 -0.00011 -0.00062 -0.00130 -0.00008 -0.00066 -0.00148 0.00004 -0.00022 -0.00026 -0.00029 -0.00016 -0.00001 -0.00090 -0.00025 0.00001 -0.00029 -0.00020 -0.00008 -0.00025 -0.00001 -0.00006 -0.00014 -0.00014 -0.00020 -0.00020 -0.00022 -0.00066 -0.00002 0.00001 0.00009 -0.00010 0.00002 -0.00013 0.00011 -0.00014 0.00002 0.00011 0.00011 -0.00022 0.00011 -0.00009 -0.00013 0.00023 -0.00013 -0.00010 0.00023 -0.00013 -0.00002 0.00015 0.00002 0.00033 -0.00036 -0.00005 -0.00019 0.00023 -0.00010 0.00002 0.00008 -0.00018 0.00006 0.00013 -0.00004 -0.00010 0.00014 -0.00006 0.00014 -0.00008 -0.00014 0.00019 -0.00006 0.00042 -0.00045 0.00002 -0.00021 -0.00021 -0.00035 0.00034 0.00020 0.00020 0.00001 0.00000 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 0.00249 -0.00018 0.00018 0.00058 0.00058 -0.00007 -0.00008 0.00022 -0.00072 -0.00014 0.00007 -0.00105 0.00017 0.00062 0.00052 -0.00009 -0.00004 0.00053 -0.00005 -0.00080 0.00006 -0.00063 -0.00002 -0.00022 -0.00066 0.00001 0.00023 -0.00014 -0.00009 -0.00025 -0.00025 -0.00036 -0.00061 -0.00077 0.00006 0.00044 -0.00051 0.00036 0.00002 -0.00038 0.00024 0.00048 -0.00072 0.00046 -0.00012 -0.00034 0.00035 -0.00045 0.00010 0.00032 -0.00040 0.00007 0.00050 -0.00009 -0.00041 -0.00017 0.00018 -0.00001 0.00033 -0.00196 0.00162 0.00047 -0.00108 0.00060 -0.00037 -0.00153 0.00190 0.00021 -0.00169 0.00149 -0.00016 0.00061 -0.00046 -0.00026 0.00090 -0.00064 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0.00038 -0.00033 -0.00010 -0.00026 0.00036 -0.00053 0.00009 0.00043 0.00021 -0.00052 0.00032 -0.00026 -0.00054 0.00080 -0.00046 -0.00041 0.00086 -0.00075 -0.00022 0.00097 0.00048 0.00101 -0.00148 -0.00045 -0.00067 0.00112 -0.00066 0.00036 0.00030 -0.00043 0.00050 -0.00008 -0.00044 -0.00010 0.00054 0.00019 0.00044 -0.00063 -0.00027 0.00062 -0.00036 0.00244 -0.00242 -0.00001 -0.00089 -0.00087 -0.00319 0.00265 0.00103 0.00105 0.00048 -0.00038 0.00133 -0.00083 0.00023 -0.00005 -0.00010 -0.00001 -0.00002 -0.00012 -0.00024 -0.00006 -0.00018 -0.00012 0.00000 -0.00012 0.00000 0.00006 0.00011 0.00006 0.00010 -0.00008 -0.00012 -0.00008 -0.00012 0.00006 0.00003 -0.00005 -0.00008 0.00006 0.00007 0.00009 0.00010 -0.00005 -0.00010 -0.00008 -0.00013 -0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00006 0.00005 0.00001 0.00000 0.00002 0.00001 0.00054 -0.00037 0.00052 -0.00038 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00002 0.00003 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-0.00015 0.00003 0.00000 -0.00003 -0.00007 0.00007 0.00006 0.00010 0.00009 -0.00005 -0.00010 -0.00009 -0.00013 -0.00005 -0.00003 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00009 0.00007 0.00001 -0.00001 0.00003 0.00001 0.00055 -0.00030 0.00053 -0.00032 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00007 0.00005 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00005 0.00000 2.64533 2.79554 2.38021 2.58386 2.59871 2.60626 1.91948 1.91840 2.72438 2.75937 2.69679 2.72193 2.75243 2.71399 2.72484 2.71873 2.64589 2.07316 2.72181 2.80850 2.62149 2.06750 2.63474 2.07389 2.06553 2.63089 2.06784 2.71051 2.06957 2.07029 2.08483 2.08486 2.07665 2.01361 2.04532 2.11501 2.11621 2.05197 2.06274 2.14755 2.07289 2.10532 2.11044 2.06743 2.06002 2.15147 2.07170 2.16389 2.05465 2.06465 2.16698 2.04703 2.06918 2.12022 2.13481 2.02816 2.09251 2.05364 2.13704 2.12270 2.03362 2.12686 2.11580 2.10735 2.06004 2.09341 2.07249 2.11729 2.11565 2.03652 2.13101 2.09591 2.09633 2.09095 2.09813 2.09805 2.08700 2.13561 1.95609 2.19149 1.92576 1.92564 1.82957 1.90129 1.94062 1.94048 0.00028 3.14124 1.04855 -1.05328 3.13933 0.00007 -3.14156 0.00008 -3.14154 0.00014 -3.14147 -3.14133 0.00025 -3.14154 0.00007 0.00006 -3.14152 -0.00015 3.14148 3.14144 -0.00012 -3.14151 0.00014 0.00009 -3.14145 -3.14151 0.00007 0.00006 -3.14154 -0.00015 3.14147 3.14145 -0.00011 -3.14149 0.00017 0.00009 -3.14144 -3.14150 0.00008 0.00006 -3.14154 -3.14151 0.00007 0.00005 -3.14155 0.00001 -3.14158 3.14155 -0.00004 -0.00007 3.14155 3.14152 -0.00005 -3.14132 -0.00039 0.00027 3.14121 0.00004 -3.14158 -3.14154 0.00002 0.00000 -3.14157 3.14152 -0.00005 0.00003 -3.14158 -3.14155 0.00003 -0.00005 3.14155 3.14151 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001483 0.000251 0.008350 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627653e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 18 19 18 8 9 6 26 27 6 8 10 7 9 13 12 15 11 20 14 18 14 21 16 22 23 17 24 17 25 28 29 30 31 1.3988 1.4771 1.26 1.3673 1.3748 1.3786 1.0159 1.0153 1.4422 1.4619 1.4271 1.441 1.4586 1.4359 1.4418 1.4387 1.4005 1.0973 1.4399 1.4875 1.3878 1.094 1.3947 1.0977 1.0932 1.3927 1.0942 1.4341 1.0954 1.0958 1.1036 1.1036 1.0994 -DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 18 8 6 6 26 6 6 8 4 4 5 6 6 9 3 3 5 3 3 7 5 5 11 10 10 14 8 8 14 7 7 16 11 11 12 9 9 17 13 13 17 15 15 16 1 1 2 1 1 1 29 29 30 1 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 9 26 27 27 8 10 10 5 7 7 9 13 13 5 12 12 7 15 15 11 20 20 14 18 18 14 21 21 16 22 22 12 23 23 17 24 24 17 25 25 16 28 28 2 11 11 29 30 31 30 31 31 115.5661 117.2223 121.1803 121.2028 117.6168 118.1715 123.0595 118.7691 120.6424 120.8862 118.4714 117.9918 123.3072 118.7009 123.9766 117.7791 118.2442 124.1664 117.3323 118.5013 121.4942 122.3331 116.1727 119.8746 117.5969 122.5285 121.6286 116.6685 121.7028 121.2368 120.7835 117.9796 119.9893 118.8035 121.2072 121.2316 116.7866 121.9818 120.0853 120.0501 119.8646 120.2441 120.1222 119.6338 122.3026 112.1572 125.5402 110.4389 110.4311 104.9986 108.7913 111.0824 111.0743 -DE/DX = -0.0007|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 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 19 19 18 18 18 9 9 8 8 26 26 27 27 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 6 6 13 13 6 6 9 9 3 3 5 5 3 3 7 7 5 5 20 20 10 10 18 18 10 10 14 14 8 8 21 21 7 7 22 22 9 9 24 24 13 13 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 18 18 19 19 19 8 8 9 9 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 2 11 29 30 31 5 12 7 15 5 7 5 7 4 7 4 7 3 12 3 12 11 20 11 20 9 13 9 13 3 15 3 15 16 22 16 22 14 21 14 21 17 24 17 24 14 18 14 18 12 23 12 23 1 2 1 2 11 23 11 23 17 25 17 25 16 28 16 28 15 28 15 -0.0102 180.0001 60.0352 -60.3403 179.8543 0.0071 -179.9942 0.0065 -179.996 0.0262 -179.9709 -179.9733 0.0296 -179.9908 0.0064 0.0097 -179.9931 -0.0136 179.9877 179.9859 -0.0128 -179.9905 0.0163 0.01 -179.9832 -179.9971 0.004 0.0056 -179.9932 -0.0129 179.9896 179.986 -0.0115 -179.9913 0.0152 0.0098 -179.9836 -179.9918 0.0064 0.007 -179.9948 -179.9925 0.0057 0.0052 -179.9966 -0.0011 -180.0001 179.9926 -0.0065 -0.005 179.9978 179.994 -0.0032 -180.0158 -0.0051 -0.0148 179.9959 0.0019 -180.001 -179.9962 0.0009 -0.0015 -179.999 179.9921 -0.0054 0.0032 -180.0006 -179.9949 0.0013 -0.0052 179.9987 179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301830 0.000000 6.248419 6.411147 0.000000 6.413061 5.051065 4.191391 0.000000 4.759963 4.266627 2.405958 2.438716 0.000000 6.039875 5.182674 2.770011 1.421380 1.398445 0.000000 7.187357 6.535786 2.405998 2.438380 2.429262 1.398532 0.000000 4.943566 5.081320 1.347021 3.707537 1.405192 2.400383 2.765027 0.000000 7.232227 7.026574 1.347042 3.707199 2.764883 2.400294 1.405100 2.334264 0.000000 3.632345 2.862533 3.681506 2.843979 1.405901 2.450119 3.725625 2.439889 4.170206 0.000000 2.334555 2.384148 4.168495 4.235619 2.427399 3.716186 4.856422 2.821681 4.996204 1.391694 0.000000 4.053514 4.793130 2.373205 4.837067 2.398536 3.665278 4.157269 1.392283 3.607956 2.772277 2.412434 0.000000 8.466946 7.591818 3.681461 2.843204 3.725437 2.450021 1.405748 4.170200 2.439800 4.899940 6.133733 5.562480 0.000000 2.656728 3.615948 3.658937 5.058831 2.786785 4.184982 5.026847 2.435564 4.769724 2.402200 1.389091 1.397030 6.408917 0.000000 8.549328 8.418092 2.373222 4.836610 4.157160 3.665219 2.398409 3.607965 1.392319 5.562522 6.355010 4.746198 2.772209 6.012318 0.000000 9.612171 8.897833 4.168424 4.234912 4.856267 3.716135 2.427244 4.996185 2.821591 6.133772 7.282950 6.354954 1.391760 7.375813 2.412282 0.000000 9.647446 9.261569 3.659068 5.058228 5.026808 4.184985 2.786700 4.769851 2.435692 6.409042 7.375948 6.012431 2.402173 7.205093 1.397140 1.388882 0.000000 1.368261 1.238176 5.622508 5.133012 3.760024 4.918680 6.167213 4.275740 6.422113 2.468561 1.454063 3.745375 7.368425 2.464723 7.792012 8.588120 8.772167 0.000000 1.431609 2.718870 7.673476 7.498357 6.078834 7.292828 8.505436 6.359846 8.628632 4.845645 3.662841 5.482267 9.739769 4.086342 9.959841 10.932312 11.030120 2.385974 0.000000 3.980600 2.530805 4.583729 2.543603 2.184673 2.731736 4.123627 3.434613 4.852719 1.084729 2.123636 3.856543 5.084005 3.369777 6.226493 6.417078 6.901625 2.643608 4.972836 0.000000 4.660957 5.731404 2.616286 5.808256 3.391098 4.547325 4.796438 2.151008 3.960205 3.860709 3.388982 1.088644 6.173586 2.143233 4.864731 6.780849 6.222652 4.606497 6.049244 4.944725 0.000000 8.737531 7.587173 4.595209 2.566283 4.144041 2.752696 2.197309 4.869503 3.442245 5.106654 6.439151 6.243905 1.084698 6.921617 3.855671 2.109843 3.360534 7.540736 9.926467 5.058411 6.964968 0.000000 2.337792 3.964778 4.500436 6.130620 3.871846 5.269517 6.070949 3.394799 5.703919 3.405546 2.176628 2.127890 7.463259 1.086299 6.873649 8.383835 8.125994 2.727726 3.665468 4.287826 2.418065 8.001256 0.000000 8.847726 8.980695 2.617012 5.808137 4.796917 4.547637 3.391194 3.960900 2.151443 6.174226 6.781622 4.865514 3.860541 6.223305 1.088559 3.388431 2.142778 8.235507 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8.334310 8.520936 6.918854 8.224736 9.393515 7.055823 9.375793 5.718628 4.451970 6.014930 10.725198 4.654587 10.699402 11.851584 11.837971 3.315796 1.099373 5.899585 6.499156 10.974748 3.970579 10.854801 12.846252 7.879721 9.508385 12.826304 1.816440 1.816365 0.000000 1.1686350 0.1795487 0.1557925 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8279 LenP2D= 27276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.381252556555 -837.472049025710 -0.090796469156 -837.517036588855 -0.044987563144 -837.104268477698 0.412768111157 -837.642552833448 -0.538284355750 -837.668835938314 -0.026283104866 -837.674619665165 -0.005783726851 -837.675370771414 -0.000751106249 -837.675418861933 -0.000048090519 -837.675423699181 -0.000004837248 -837.675567503737 -0.000143804556 -837.675567537000 -0.000000033263 -837.675567764328 -0.000000227328 -837.675567896092 -0.000000131764 -837.675567927142 -0.000000031049 -837.675567928430 -0.000000001289 -837.675567928560 -0.000000000129 -837.675567928612 -0.000000000053 -837.675567928610 0.000000000002 -837.675567929 19 8.350329788667e+02 -4.570564353441e+03 1.589203907579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69910125e-01 -9.96673367e-01 4.60350208e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 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 -0.002486078 0.022439344 0.000000124 0.012390662 -0.030068521 0.000039671 -0.001307024 0.038665989 0.000005066 -0.003979336 0.028324068 -0.000008354 0.015379075 -0.023728705 0.000015889 0.007726562 -0.066458653 0.000040717 -0.004093003 -0.025609954 -0.000043830 -0.021413874 0.008259715 0.000009857 0.013643706 0.008068983 -0.000014855 0.011193353 -0.002583873 0.000004231 -0.002082718 -0.017454450 0.000040069 0.035240373 0.023276111 -0.000009381 -0.022353131 -0.006496934 0.000007365 -0.022791411 0.043080781 0.000017341 -0.038288961 0.018406407 0.000009824 0.002563219 -0.028651230 -0.000009999 0.002824668 0.030770318 0.000002004 -0.008851953 0.000469313 -0.000105195 0.019210934 -0.003643479 -0.000082210 0.003615526 -0.005877327 -0.000010410 -0.004916621 0.002846603 0.000001062 0.003474490 -0.007108511 0.000007309 0.006339328 -0.002091244 0.000001186 0.004263783 0.004362918 -0.000004382 -0.004781164 -0.004471427 0.000001756 0.006306952 -0.000201842 -0.000011177 -0.005658336 -0.001323397 0.000002623 -0.005282041 0.003540077 -0.000003917 0.002638930 -0.006725761 -0.003089539 0.002702193 -0.006736286 0.003186531 -0.001228101 0.006720969 0.000000626 0.066458653 0.014792912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.700831833596 -837.700913365229 -0.000081531633 -837.700875947357 0.000037417872 -837.700922621004 -0.000046673647 -837.701013471862 -0.000090850858 -837.701013175964 0.000000295898 -837.701013701778 -0.000000525813 -837.701013735184 -0.000000033406 -837.701013819448 -0.000000084265 -837.701013820304 -0.000000000856 -837.701013820482 -0.000000000178 -837.701013820496 -0.000000000015 -837.701013820481 0.000000000015 -837.701013820 13 8.336225587760e+02 -4.520673103315e+03 1.565162490330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806791 -18.755971 -14.040028 -13.982702 -10.026785 -9.982013 -9.950254 -9.944670 -9.943983 -9.928566 -9.927984 -9.927931 -9.924954 -9.922390 -9.916158 -9.915085 -9.913265 -9.906711 -9.906090 -1.005539 -0.926150 -0.880425 -0.854691 -0.786547 -0.768288 -0.721729 -0.699818 -0.692049 -0.668218 -0.655721 -0.607868 -0.586590 -0.556679 -0.547587 -0.536229 -0.514763 -0.497903 -0.486618 -0.465639 -0.447913 -0.430159 -0.422727 -0.415195 -0.412048 -0.401844 -0.394112 -0.386807 -0.384599 -0.379225 -0.373286 -0.360876 -0.352260 -0.328106 -0.327179 -0.325979 -0.319655 -0.310667 -0.300026 -0.285096 -0.256426 -0.239315 -0.238389 -0.230873 -0.228368 -0.200409 -0.180206 -0.103816 -0.073831 -0.043181 -0.024206 0.001535 0.027864 0.032916 0.044318 0.066137 0.093506 0.097034 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1.358553 1.408609 1.457047 1.478008 1.527377 1.664442 1.743496 22.247605 22.436305 22.488986 22.507553 22.531585 22.562403 22.590107 22.623438 22.636989 22.678737 22.687901 22.735425 22.754941 22.776561 22.793234 31.467171 31.591103 41.509927 41.557065 29.115990 29.117306 22.046142 22.045325 15.956019 15.955330 15.958502 15.953668 15.953760 15.952397 15.953119 15.952944 15.953007 15.954651 15.955640 15.955742 15.954274 15.953987 15.953769 2.483766 2.812477 1.801728 1.873371 1.518233 1.624829 1.703330 1.671064 1.605627 1.701250 1.671668 1.632008 1.598891 1.514420 1.602939 1.425141 1.509923 1.654120 1.442179 1.325982 1.608453 1.425979 1.289615 1.463740 1.444148 1.905851 1.395525 0.995856 1.588014 1.349858 1.508479 1.249283 1.563686 1.134138 1.517874 1.231957 1.426277 1.677551 2.005465 1.249797 2.253003 1.285209 1.281581 1.273831 2.438127 1.913525 1.519942 1.582965 1.736325 1.500956 1.729357 1.681184 1.390452 1.882738 2.005293 1.250130 1.199049 1.832486 1.267360 1.289435 1.191491 1.288515 1.989866 1.847932 1.393333 1.587616 1.615979 1.333681 1.110447 1.474691 1.619313 2.125803 1.387340 1.498850 1.476318 1.210386 1.314499 1.483358 1.471009 1.328059 1.295703 1.411745 1.283190 1.875229 1.760227 2.127744 1.337818 1.366474 1.569489 1.960557 1.736165 1.903815 1.334450 1.510494 1.395263 2.158302 1.643749 1.701936 1.512724 1.866092 2.133658 1.537740 2.179170 2.088678 2.332468 1.479491 2.126241 2.387846 1.523551 2.186965 2.205196 2.149696 1.516479 2.414104 1.484707 2.295756 1.823562 2.234292 2.690600 2.576990 1.761988 1.553826 2.069484 2.754686 1.975854 2.390853 3.133858 2.821355 2.591686 2.402453 2.816719 2.441177 2.468861 2.905099 2.256930 2.586715 2.368525 2.193983 2.348113 2.473980 2.698243 2.592940 2.737665 2.624394 2.642942 3.088862 2.694860 2.846319 2.910093 2.938825 2.822580 2.895265 2.868401 2.711465 2.503970 2.730611 2.893982 2.638546 2.761170 3.049238 2.689236 2.734697 2.952555 2.855812 2.950009 2.848516 2.817477 3.018283 2.947586 2.986661 3.395034 2.927786 2.948183 4.179401 5.051969 5.407744 57.413593 57.408723 57.411022 57.392053 57.404781 57.398790 57.409154 57.404267 57.407489 57.400193 57.399869 57.400584 57.395633 57.381790 57.383483 80.071436 80.066967 105.848960 105.840341 8.336225587760D+02 PT1079.900S 2017-05-13T21:51:43.000+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 31 O O N N 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 -0.262413 -0.254919 0.003821 -0.705911 0.300927 0.279909 0.266717 -0.102740 -0.082866 -0.503001 0.211642 -0.311720 -0.360962 -0.356562 -0.324772 -0.295132 -0.231943 0.159301 -0.514909 0.233184 0.267745 0.195719 0.279511 0.268335 0.236570 0.329764 0.320565 0.238721 0.239857 0.239827 0.235736 0.00000 -9.98201 -9.95025 -9.94467 -9.94398 -9.92857 -9.92798 -9.92793 -9.92495 -9.92239 -9.91616 -9.91508 -9.91326 -9.90671 -9.90609 -1.00554 -0.92615 -0.88043 -0.85469 -0.78655 -0.76829 -0.72173 -0.69982 -0.69205 -0.66822 -0.65572 -0.60787 -0.58659 -0.55668 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85929 0.95029 0.89409 0.97516 1.18105 1.26102 0.16708 0.38680 0.47718 1.13252 0.85917 0.97366 0.85950 1.29328 1.05453 1.02909 0.44259 0.23231 0.39084 1.15975 0.83025 0.88261 0.78391 0.91791 1.13402 0.87364 -0.10878 0.27237 0.29592 1.15902 0.83139 0.81289 0.75987 0.99650 0.96339 1.19903 0.24254 0.18247 0.52913 1.17424 0.81382 0.74343 0.45273 0.90756 0.90758 0.82404 -0.18278 -0.18733 0.23938 1.17441 0.81380 0.76527 0.36077 0.95987 0.84014 0.75513 -0.12989 -0.00262 0.18842 1.17426 0.81385 0.74490 0.45543 0.90092 0.91167 0.82128 -0.14618 -0.19085 0.23469 1.17440 0.81378 0.76733 0.40632 0.89993 0.90835 0.76508 0.05000 0.11452 0.21446 1.17440 0.81378 0.76672 0.41034 0.91265 0.89326 0.76770 -0.00271 0.14349 0.21665 1.17435 0.81386 0.74663 0.61022 0.92236 0.94989 0.74438 0.10987 0.18749 0.23304 1.17431 0.81388 0.74992 0.47666 0.88949 0.92231 0.80664 -0.06449 -0.21598 0.23270 1.17439 0.81398 0.75466 0.54960 0.91778 0.94599 0.74717 -0.01907 0.18391 0.23386 1.17436 0.81404 0.74894 0.54560 0.91982 0.92668 0.77127 0.03546 0.15285 0.26104 1.17439 0.81398 0.75213 0.58488 0.95477 0.91396 0.73988 0.09978 0.08084 0.23144 1.17440 0.81399 0.75648 0.54615 0.91060 0.95169 0.74467 0.02410 0.16293 0.23029 1.17440 0.81412 0.75232 0.54767 0.93300 0.91540 0.75848 0.10713 0.03462 0.24359 1.17442 0.81412 0.75589 0.54780 0.94450 0.91153 0.74589 0.11272 -0.02136 0.24611 1.17461 0.81379 0.80031 0.26323 0.88201 0.83279 0.73462 0.06760 0.09625 0.18192 1.17436 0.81432 0.75146 0.66945 0.69249 0.95856 0.97858 0.07454 0.18319 0.20445 0.51373 0.25359 0.51201 0.22138 0.51990 0.28989 0.51170 0.21520 0.51214 0.22063 0.51582 0.25497 0.49265 0.17013 0.49421 0.17931 0.51525 0.25240 0.50961 0.24900 0.50964 0.24907 0.51304 0.25460 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 31 O O N N 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 -0.284358 -0.267498 -0.041586 -0.676231 0.307343 0.274698 0.280029 -0.114170 -0.096267 -0.492101 0.214559 -0.302257 -0.350058 -0.346040 -0.315295 -0.280737 -0.231625 0.152875 -0.501395 0.232680 0.266608 0.190210 0.273098 0.267226 0.229212 0.337225 0.326471 0.232346 0.241384 0.241293 0.232359 0.00000 -2.51485191e-01 -1.15644452e+00 1.61194725e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6392 -2.9394 0.0004 3.0081 -85.2784 -100.1310 -115.0835 13.6499 -0.0016 -0.0022 14.8859 0.0333 -14.9192 13.6499 -0.0016 -0.0022 40.9848 -30.3257 0.0480 -39.2123 27.2770 -0.0046 13.1767 0.9829 0.0173 0.0005 -5725.2404 -1054.9135 -127.8983 130.5699 0.0724 103.3612 -0.0097 0.3154 0.0077 -1425.1039 -1306.7963 -248.8791 -0.0793 0.0700 -22.3036 0 -837.7010138 3.814E-9 4.377E-4 11.0672991,0.0247644,-11.0920635,10.1483629,-0.0012179,-0.0016021 C01 [X(C15H12N2O2)] -0.2514852 -1.1564445 0.0001612 @ -0.000812806 0.001322492 0.000002891 -0.000322609 0.000651484 0.000007826 0.000162276 -0.000017086 0.000000897 0.000038532 -0.000355683 -0.000001070 -0.000658544 0.000956520 -0.000000339 -0.000257123 0.000968620 0.000003894 0.000595862 0.001467063 -0.000000975 0.000392407 -0.001165995 0.000002042 -0.000317791 -0.001494196 -0.000002302 0.000213553 -0.000037644 0.000000118 0.000363589 -0.000634070 0.000004010 0.000209333 -0.000131676 -0.000003077 -0.000221827 -0.000228829 0.000000773 0.000037069 0.000199078 0.000000401 0.000000874 -0.000199962 0.000001258 0.000237640 -0.000246198 0.000000671 0.000055744 0.000298080 0.000000687 -0.000405539 -0.000982192 -0.000017977 0.001535028 -0.000967712 0.000004839 -0.000117928 0.000132794 0.000004111 -0.000201354 -0.000033123 -0.000000547 0.000020560 0.000200372 -0.000003409 -0.000040376 -0.000075665 0.000000141 0.000113189 -0.000001442 0.000000059 0.000055661 0.000171167 -0.000000173 -0.000105554 -0.000014618 -0.000003562 0.000148016 -0.000009785 0.000002403 0.000078761 -0.000170543 -0.000000290 -0.000226025 0.000219061 0.000048873 -0.000226915 0.000216530 -0.000053150 -0.000343702 -0.000036841 0.000000979 240.17269999999985 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000046663 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27803.inp" -scrdir="/scratch/" chk=000046663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000046663 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 16 16 14 14 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 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.001537 0.000438 0.008040 0.002632 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.980444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.1870567142 214 504 214 66 66 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 31 31 31 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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329816 0.000000 6.392491 6.517903 0.000000 6.529826 5.113157 4.288812 0.000000 4.862551 4.303814 2.498169 2.451014 0.000000 6.172791 5.236794 2.910173 1.378647 1.442222 0.000000 7.338245 6.621290 2.504008 2.452945 2.477525 1.441040 0.000000 5.074441 5.163712 1.367302 3.763325 1.461909 2.491582 2.819464 0.000000 7.366695 7.109849 1.374844 3.759530 2.813230 2.485377 1.458588 2.340843 0.000000 3.678352 2.876732 3.764590 2.923404 1.427106 2.522335 3.810532 2.486363 4.236733 0.000000 2.395549 2.445194 4.229257 4.323416 2.467004 3.801274 4.943094 2.863642 5.051208 1.400459 0.000000 4.178116 4.891995 2.405402 4.942250 2.492184 3.800082 4.261262 1.441819 3.655181 2.831126 2.448811 0.000000 8.668669 7.742144 3.778091 2.937303 3.820947 2.531997 1.435924 4.251345 2.490181 5.049653 6.277727 5.692838 0.000000 2.790452 3.738844 3.687399 5.171185 2.863373 4.304889 5.122803 2.470496 4.810484 2.458317 1.439866 1.387770 6.547205 0.000000 8.719688 8.546572 2.403415 4.941596 4.251919 3.794188 2.489978 3.646916 1.438691 5.674905 6.446771 4.808471 2.834691 6.073420 0.000000 9.798415 9.038057 4.233859 4.331187 4.942454 3.801368 2.466620 5.053543 2.860978 6.267469 7.404919 6.454186 1.394715 7.481212 2.451129 0.000000 9.819492 9.395917 3.689772 5.170594 5.115729 4.298502 2.858256 4.806916 2.467231 6.530799 7.476269 6.077585 2.450915 7.274451 1.392698 1.434052 0.000000 1.398817 1.260004 5.716533 5.205578 3.803199 4.991851 6.260170 4.350408 6.500806 2.470589 1.487455 3.825826 7.520240 2.566913 7.911110 8.724752 8.896143 0.000000 1.477113 2.722773 7.854877 7.602342 6.192186 7.422656 8.665366 6.523762 8.789319 4.900327 3.753715 5.654881 9.947939 4.267122 10.161367 11.131982 11.227285 2.433496 0.000000 3.971110 2.478090 4.699119 2.664336 2.217151 2.814847 4.240413 3.501887 4.957122 1.097294 2.126255 3.926538 5.281474 3.428748 6.383317 6.603183 7.076821 2.595023 4.949302 0.000000 4.851375 5.870330 2.580552 5.887092 3.467169 4.654423 4.855503 2.166019 3.950932 3.924674 3.455184 1.094012 6.244253 2.172206 4.852370 6.811911 6.210294 4.733909 6.301854 5.020454 0.000000 8.934954 7.734798 4.698668 2.654893 4.228456 2.801270 2.209160 4.953450 3.495671 5.257374 6.588562 6.381065 1.097746 7.071117 3.931863 2.141699 3.434378 7.691676 10.121473 5.260249 7.047868 0.000000 2.428925 4.040953 4.570582 6.237444 3.956221 5.397962 6.190888 3.467401 5.782734 3.437530 2.187483 2.166361 7.620747 1.093198 6.973992 8.515324 8.228377 2.782218 3.821820 4.306666 2.529116 8.162426 0.000000 8.948701 9.047909 2.574725 5.884707 4.843573 4.647464 3.465094 3.937824 2.164740 6.224159 6.801459 4.848032 3.928522 6.201406 1.094227 3.457828 2.179733 8.287973 10.417288 7.045736 4.643339 5.025901 6.986412 0.000000 10.789705 9.902789 5.328851 4.994202 5.927464 4.690859 3.458232 6.129811 3.956345 7.201181 8.394290 7.539554 2.162227 8.539085 3.438522 1.095403 2.195641 9.670491 12.093055 7.437608 7.907271 2.458354 9.583679 4.362130 0.000000 5.960334 4.305131 4.890419 1.015852 2.665703 2.093513 3.380354 4.111811 4.576921 2.599202 3.953093 5.078410 3.953109 5.029052 5.844354 5.347036 6.160223 4.583823 6.905818 1.989950 6.107730 3.614274 6.035234 6.735081 5.995606 0.000000 7.531071 6.023651 4.894641 1.015305 3.378919 2.093286 2.669901 4.582496 4.111678 3.938643 5.338717 5.847235 2.614633 6.161395 5.083965 3.966524 5.033951 6.193056 8.571111 3.621840 6.740631 1.985228 7.235136 6.112056 4.438225 1.737533 0.000000 10.825404 10.473955 4.564050 6.243372 6.182185 5.394272 3.953965 5.772228 3.460059 7.603241 8.506677 6.969426 3.437753 8.220947 2.161488 2.193442 1.095771 9.943213 12.249078 8.169312 6.983963 4.326432 9.134343 2.522238 2.521320 7.240075 6.049771 0.000000 2.130344 2.704183 8.239565 7.651469 6.442052 7.589157 8.877054 6.898174 9.099363 5.107125 4.104201 6.137010 10.107869 4.775195 10.489218 11.329236 11.501490 2.727665 1.103617 5.015322 6.841162 10.212014 4.439644 10.800697 12.258000 6.897796 8.587075 12.538936 0.000000 2.130258 2.708327 8.240133 7.654466 6.443794 7.591417 8.878943 6.898881 9.100528 5.109340 4.105445 6.136758 10.110054 4.774878 10.490227 11.331160 11.502887 2.729762 1.103631 5.018593 6.840230 10.214589 4.438208 10.801252 12.260111 6.901049 8.590319 12.540207 1.794618 0.000000 2.056938 3.790899 8.334310 8.520936 6.918854 8.224736 9.393515 7.055822 9.375792 5.718628 4.451969 6.014929 10.725197 4.654587 10.699401 11.851584 11.837970 3.315796 1.099373 5.899585 6.499156 10.974747 3.970578 10.854801 12.846252 7.879721 9.508385 12.826303 1.816440 1.816365 0.000000 C15H12N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,13,15,14,12,10,11,7,5,9,8,6,18,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31OO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s6;s3s5;s3s7;s5;s10;s8;s7;s11s12;s9;s13;s15s16;s1s2s11;s1;s10;s12;s13;s14;s15;s16;s4;s4;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1686349 0.1795487 0.1557925 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= 9591 NPrTT= 49890 LenC2= 8279 LenP2D= 27276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.419523142367 -837.502122639464 -0.082599497096 -837.540483347355 -0.038360707891 -837.177888527433 0.362594819921 -837.674851912299 -0.496963384866 -837.697712211483 -0.022860299184 -837.700586578267 -0.002874366784 -837.700861409675 -0.000274831408 -837.700906644467 -0.000045234792 -837.700914351341 -0.000007706874 -837.701012470873 -0.000098119532 -837.701012355432 0.000000115441 -837.701012712556 -0.000000357124 -837.701012772982 -0.000000060426 -837.701012800196 -0.000000027214 -837.701012801491 -0.000000001295 -837.701012801586 -0.000000000095 -837.701012801645 -0.000000000059 -837.701012801619 0.000000000026 -837.701012802 19 8.336225708539e+02 -4.520673165491e+03 1.565162525121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 1.29D+03 2.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 2.77D+02 2.28D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.42D+00 1.34D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 1.03D-03 2.98D-03. 80 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.49D-07 3.36D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 2.26D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 4.25D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.547 8.624 192.672 0.008 0.002 75.235 742.147 19.853 505.083 0.010 0.005 114.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069S 2017-05-13T22:00:41.000+02:00 -18.80679 -18.75597 -14.04003 -13.98270 -10.02679 -9.98201 -9.95025 -9.94467 -9.94398 -9.92857 -9.92798 -9.92793 -9.92495 -9.92239 -9.91616 -9.91509 -9.91326 -9.90671 -9.90609 -1.00554 -0.92615 -0.88043 -0.85469 -0.78655 -0.76829 -0.72173 -0.69982 -0.69205 -0.66822 -0.65572 -0.60787 -0.58659 -0.55668 -0.54759 -0.53623 -0.51476 -0.49790 -0.48662 -0.46564 -0.44791 -0.43016 -0.42273 -0.41519 -0.41205 -0.40184 -0.39411 -0.38681 -0.38460 -0.37923 -0.37329 -0.36088 -0.35226 -0.32811 -0.32718 -0.32598 -0.31965 -0.31067 -0.30003 -0.28510 -0.25643 -0.23931 -0.23839 -0.23087 -0.22837 -0.20041 -0.18021 -0.10382 -0.07383 -0.04318 -0.02421 0.00154 0.02786 0.03292 0.04432 0.06614 0.09351 0.09703 0.10536 0.12038 0.13018 0.14233 0.14393 0.15253 0.15473 0.16396 0.16636 0.17174 0.17311 0.18690 0.19568 0.20417 0.21017 0.21962 0.22046 0.22538 0.23286 0.23717 0.24118 0.24778 0.24921 0.26254 0.27298 0.27605 0.28724 0.29775 0.29973 0.30548 0.30617 0.31162 0.32308 0.32701 0.32843 0.33720 0.34971 0.35400 0.35788 0.36537 0.36582 0.36636 0.37891 0.38606 0.38962 0.40155 0.40273 0.40649 0.41678 0.41887 0.42585 0.43167 0.44519 0.45826 0.46861 0.47285 0.48148 0.48305 0.50325 0.50476 0.50947 0.53012 0.54906 0.56018 0.57263 0.57902 0.59048 0.60876 0.61673 0.63979 0.64654 0.66123 0.68229 0.68620 0.69894 0.71213 0.72687 0.73703 0.76521 0.78171 0.79472 0.81269 0.82483 0.83391 0.85076 0.88319 0.90032 0.92211 0.93114 0.94708 0.96409 0.96958 0.98301 1.00750 1.01043 1.03658 1.04254 1.05669 1.06433 1.08391 1.09599 1.11334 1.14622 1.15444 1.16124 1.19476 1.20959 1.23552 1.23998 1.27891 1.31146 1.35856 1.40861 1.45705 1.47801 1.52738 1.66444 1.74349 22.24760 22.43630 22.48899 22.50755 22.53159 22.56240 22.59011 22.62344 22.63699 22.67874 22.68790 22.73543 22.75494 22.77656 22.79323 31.46717 31.59110 41.50993 41.55706 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 31 O O N N 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 -0.284356 -0.267494 -0.041592 -0.676238 0.307346 0.274710 0.280028 -0.114168 -0.096275 -0.492105 0.214552 -0.302257 -0.350052 -0.346037 -0.315290 -0.280737 -0.231624 0.152871 -0.501398 0.232679 0.266608 0.190211 0.273097 0.267227 0.229213 0.337225 0.326471 0.232346 0.241386 0.241295 0.232359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.284356 -0.267494 -0.041592 -0.012542 0.307346 0.274710 0.280028 -0.114168 -0.096275 -0.259426 0.214552 -0.035649 -0.159841 -0.072940 -0.048064 -0.051524 0.000722 0.152871 0.213642 0.00000 2.58378130e-01 1.15492311e+00 1.62151906e-04 3.81546692e+02 8.62380998e+00 1.92672360e+02 8.05293462e-03 2.45293068e-03 7.52350729e+01 -0.0009 0.0004 0.0006 4.3802 5.7712 11.0139 38.6823 55.4282 85.7137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6764 55.4274 85.7126 95.7115 100.4195 127.7148 143.4080 188.5162 220.6133 248.4373 266.4612 306.6746 335.5078 340.9522 375.9719 408.9215 427.4939 463.0139 477.9925 488.3027 502.9693 518.9929 526.7869 573.0617 576.5944 620.0415 648.6367 657.8443 697.0937 719.9313 754.5050 754.8242 760.1613 804.7581 829.0317 853.0830 859.9805 868.3789 897.7419 918.0557 950.2169 965.9936 993.6193 1001.2215 1021.2205 1079.2044 1105.2846 1115.5407 1115.9903 1125.4173 1149.6053 1154.9653 1174.4357 1222.2258 1239.7014 1263.7600 1283.8005 1308.3903 1349.9093 1378.4446 1395.7156 1425.9791 1436.8238 1452.3568 1452.5465 1465.5494 1473.3573 1492.4630 1523.8794 1546.8546 1553.5477 1602.8868 1616.8687 1632.3086 1653.7904 2999.6734 3098.0507 3105.2570 3119.0731 3133.8540 3143.6661 3154.5828 3157.7746 3170.2684 3181.6662 3569.5879 3702.5741 4.8074 5.9436 3.2073 1.2072 4.7224 3.4895 3.8008 5.0232 5.1681 6.6211 4.8106 4.3492 4.0386 6.1026 1.2057 3.1683 6.0464 6.8214 1.3324 6.0670 1.9526 3.9555 6.7606 4.8902 3.6459 6.8603 5.1179 6.3581 6.5455 5.2544 2.7698 5.8315 1.6293 2.4795 3.4388 6.1468 1.5917 1.9494 6.0905 1.7187 1.3689 4.7847 1.3317 1.3315 2.3109 3.1060 3.2721 2.2168 1.2658 1.5565 1.4631 1.4294 1.2691 1.9334 1.7557 4.6802 1.5225 4.9117 2.0932 4.8018 4.3897 1.2117 3.2826 1.0495 2.7475 1.0529 4.2064 4.0716 7.2981 7.2701 6.9573 7.8972 6.6315 6.5593 1.2365 1.0300 1.1040 1.0870 1.0901 1.0880 1.1044 1.0945 1.0881 1.0990 1.0974 1.0453 1.1029 0.0042 0.0108 0.0139 0.0065 0.0281 0.0335 0.0461 0.1052 0.1482 0.2408 0.2012 0.2410 0.2678 0.4180 0.1004 0.3121 0.6510 0.8616 0.1794 0.8523 0.2910 0.6277 1.1054 0.9462 0.7142 1.5539 1.2687 1.6212 1.8740 1.6046 0.9290 1.9576 0.5547 0.9461 1.3925 2.6356 0.6936 0.8661 2.8921 0.8535 0.7282 2.6306 0.7746 0.7864 1.4199 2.1314 2.3552 1.6254 0.9288 1.1615 1.1393 1.1234 1.0313 1.7017 1.5898 4.4039 1.4784 4.9540 2.2474 5.3757 5.0382 1.4516 3.9928 1.3043 3.4155 1.3325 5.3799 5.3434 9.9853 10.2493 9.8933 11.9544 10.2144 10.2970 1.9925 5.4604 6.2432 6.1755 6.2483 6.2957 6.4304 6.4173 6.3928 6.5077 6.5450 7.8476 8.9085 0.3209 3.9246 0.6964 0.3166 1.4169 0.0690 8.2654 7.0338 6.1338 0.9434 0.8522 20.3268 0.0082 1.1635 1.6102 5.1863 4.1719 8.4898 197.7520 1.3344 5.6234 0.1496 3.0633 2.5866 18.0301 1.4028 42.9921 9.4553 1.5174 12.6726 2.7160 4.2524 103.6292 2.0997 7.4994 6.6779 19.8781 18.2825 3.8501 15.8239 1.3977 33.8644 0.6120 0.0006 6.9381 139.6286 62.5120 19.9849 0.0659 23.9909 79.1870 76.0356 8.2820 328.1827 109.5033 104.4207 56.9472 33.9986 5.9940 22.0115 88.6107 42.1897 3.8006 14.1168 8.8579 16.4112 21.9535 99.4198 85.0175 23.3372 33.1447 310.2268 51.5925 31.7884 315.2362 54.6059 28.2234 13.6325 2.9243 11.7750 18.7549 25.9835 1.2440 26.7987 5.9111 65.8267 26.2399 8 8 7 7 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 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.28 0.00 0.00 0.25 0.00 0.00 0.15 0.00 0.00 -0.28 0.10 -0.01 -0.32 -0.10 0.01 -0.32 0.00 0.00 -0.35 0.00 0.00 -0.20 0.00 0.00 0.43 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 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