Gaussian 09 GINC-KIMIK2078 CBGUSER 000268329 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30238.inp" -scrdir="/scratch/" chk=000268329.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268329 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 12 12 12 13 13 13 14 14 14 11 4 11 17 4 6 7 5 9 12 10 13 8 15 9 14 16 11 18 19 20 21 22 23 24 25 26 27 1.2189 1.4053 1.432 1.0221 1.4155 1.4615 1.4171 1.4355 1.3824 1.4942 1.358 1.493 1.3845 1.0892 1.4195 1.4944 1.0905 1.4542 1.0906 1.1001 1.1001 1.0994 1.1005 1.0998 1.1005 1.0975 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 4 4 6 2 2 3 4 4 9 3 3 10 3 3 8 7 7 9 5 5 8 6 6 11 1 1 2 5 5 5 19 19 20 6 6 6 22 22 23 8 8 8 25 25 26 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 13 13 13 14 14 14 14 14 14 11 17 17 6 7 7 3 5 5 9 12 12 10 13 13 8 15 15 9 14 14 8 16 16 11 18 18 2 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 123.1301 119.4835 117.3863 118.9509 118.8203 122.2289 119.3399 120.4047 120.2554 118.9255 120.6236 120.4509 120.2043 119.3458 120.4499 121.0859 119.1256 119.7885 119.5965 121.3625 119.041 121.3164 120.0232 118.6604 122.8181 122.6075 114.5743 116.5077 127.9356 115.5567 111.6833 111.6825 112.2619 108.1687 106.3605 106.3609 111.3866 112.6286 111.3896 106.7491 107.6375 106.7488 112.81 111.2492 111.2548 106.9683 106.9641 107.2951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 4 4 17 17 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 4 4 12 12 4 4 4 9 9 9 3 3 13 13 3 3 3 10 10 10 3 3 15 15 7 7 14 14 7 7 7 9 9 9 6 6 18 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 11 11 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 11 3 5 3 5 1 10 1 10 2 5 2 5 10 13 10 13 8 15 8 15 9 12 9 12 8 16 8 16 19 20 21 19 20 21 11 18 11 18 22 23 24 22 23 24 9 14 9 14 5 16 5 16 25 26 27 25 26 27 1 2 1 2 -0.0013 179.9978 179.9999 -0.001 -179.997 0.0036 0.0018 -179.9976 -0.0021 179.9988 179.9965 -0.0026 0.003 -179.9989 -179.9955 0.0026 0.0005 -179.9978 179.999 0.0007 -179.9973 0.0016 0.0018 -179.9992 0.0011 -179.9999 -179.9979 0.0012 -60.6326 60.6458 -179.9935 119.3663 -119.3552 0.0055 -0.0006 179.9987 -179.9987 0.0006 -60.1218 179.974 60.068 119.8763 -0.0279 -119.9339 0.0024 -179.9943 -179.9993 0.004 -0.0032 179.9978 179.9935 -0.0055 -0.023 120.1916 -120.2362 179.9803 -59.805 59.7671 179.9981 -0.0026 -0.0013 179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5739 LenP2D= 19763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.62D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.00842 0.00859 0.01322 0.01376 0.01461 0.01482 0.01497 0.01555 0.01598 0.01665 0.01767 0.01918 0.01994 0.02023 0.02102 0.02150 0.02186 0.07083 0.07181 0.07215 0.07249 0.07260 0.07267 0.15409 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16088 0.16247 0.20745 0.23476 0.23491 0.23752 0.24537 0.25000 0.25000 0.25027 0.25146 0.26416 0.31847 0.33025 0.33207 0.33626 0.33633 0.33673 0.33687 0.33696 0.33724 0.33739 0.33784 0.33905 0.34095 0.34765 0.34859 0.34964 0.36353 0.36912 0.38935 0.39804 0.41834 0.42439 0.43939 0.44793 0.46987 0.48786 0.53033 0.81150 RFO step: Lambda=-1.23645204D-06. 1 2 0.00048379 0.00000018 0.00000014 0.00000006 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 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 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 2.40420 2.64037 2.67632 1.93542 2.70677 2.76735 2.69261 2.70384 2.65695 2.86799 2.61358 2.86370 2.65622 2.06993 2.69517 2.87006 2.07475 2.76650 2.06731 2.09454 2.09455 2.08280 2.09087 2.08241 2.09086 2.08529 2.09101 2.09102 2.19152 2.08955 2.00212 2.06977 2.06759 2.14582 2.07294 2.09975 2.11049 2.06096 2.10353 2.11870 2.08760 2.09350 2.10208 2.12590 2.07813 2.07916 2.06129 2.12236 2.09953 2.14014 2.06919 2.07386 2.15311 2.11801 2.01206 2.09888 2.19288 1.99143 1.95409 1.95411 1.93346 1.87568 1.87111 1.87111 1.94190 1.93540 1.94194 1.88611 1.86966 1.88617 1.94435 1.94467 1.94473 1.87932 1.87929 1.86786 -0.00005 3.14149 -3.14124 0.00031 -3.14155 0.00006 -0.00035 3.14126 -0.00001 -3.14156 -3.14157 0.00007 0.00006 3.14158 -3.14157 -0.00005 -0.00008 3.14132 3.14155 -0.00024 -3.14158 -0.00001 -0.00004 3.14154 0.00001 3.14157 -3.14156 -0.00001 -1.05418 1.05366 3.14134 2.08739 -2.08795 -0.00027 -0.00005 3.14155 -3.14157 0.00003 -1.04186 3.14149 1.04155 2.09966 -0.00017 -2.10011 0.00005 -3.14156 -3.14134 0.00023 -0.00002 -3.14157 -3.14159 0.00004 -0.00025 2.09891 -2.09941 3.14132 -1.04270 1.04216 -3.14158 -0.00001 0.00001 3.14158 0.00031 0.00036 0.00002 -0.00008 0.00000 0.00013 -0.00012 -0.00022 0.00006 -0.00001 -0.00016 -0.00002 0.00010 -0.00004 -0.00006 -0.00008 -0.00007 -0.00002 -0.00010 -0.00005 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00017 0.00002 0.00015 0.00006 -0.00002 -0.00004 -0.00007 -0.00001 0.00008 0.00003 -0.00001 -0.00002 0.00005 -0.00013 0.00007 -0.00007 0.00005 0.00002 0.00009 -0.00013 0.00005 -0.00011 0.00003 0.00008 -0.00008 0.00010 -0.00002 -0.00002 -0.00019 0.00021 0.00000 0.00000 0.00011 -0.00001 -0.00006 -0.00006 0.00003 0.00011 0.00003 -0.00008 -0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00005 -0.00055 0.00001 0.00008 -0.00006 -0.00010 -0.00016 0.00006 0.00000 0.00003 0.00004 0.00004 0.00000 -0.00019 0.00003 -0.00001 -0.00017 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00006 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 0.00008 -0.00008 0.00000 -0.00004 0.00004 -0.00011 0.00012 -0.00001 0.00002 0.00007 -0.00009 0.00004 0.00002 -0.00007 0.00005 0.00003 -0.00008 -0.00004 -0.00011 0.00015 0.00002 -0.00010 0.00008 -0.00021 0.00001 0.00020 -0.00013 -0.00016 0.00029 -0.00005 -0.00005 -0.00008 0.00003 0.00008 0.00008 -0.00007 -0.00009 -0.00007 0.00011 0.00002 0.00011 -0.00007 -0.00004 -0.00004 0.00007 0.00007 0.00003 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 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00025 0.00079 0.00028 -0.00016 0.00001 0.00036 -0.00026 -0.00050 0.00010 -0.00001 -0.00034 -0.00006 0.00023 -0.00009 -0.00003 -0.00026 -0.00017 0.00002 -0.00024 -0.00011 -0.00011 0.00003 -0.00004 0.00008 -0.00004 -0.00007 -0.00001 -0.00001 -0.00066 -0.00013 0.00079 0.00028 -0.00008 -0.00020 -0.00011 -0.00019 0.00029 0.00009 -0.00005 -0.00004 0.00009 -0.00046 0.00037 -0.00029 0.00019 0.00009 0.00044 -0.00053 0.00009 -0.00046 0.00005 0.00041 -0.00036 0.00059 -0.00023 -0.00002 -0.00074 0.00076 0.00002 0.00002 0.00072 -0.00007 -0.00037 -0.00038 0.00022 0.00062 0.00021 -0.00057 0.00002 -0.00057 0.00035 0.00009 0.00009 -0.00028 -0.00028 -0.00001 0.00005 0.00004 0.00003 0.00001 0.00012 -0.00009 0.00014 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00013 -0.00010 -0.00007 -0.00013 -0.00010 -0.00004 -0.00004 -0.00003 -0.00003 -0.00008 0.00008 0.00024 -0.00009 0.00006 0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00006 -0.00014 0.00008 -0.00014 0.00008 0.00059 0.00084 -0.00027 -0.00015 0.00009 0.00030 -0.00036 -0.00065 0.00016 -0.00001 -0.00031 -0.00002 0.00028 -0.00010 -0.00022 -0.00023 -0.00018 -0.00015 -0.00029 -0.00015 -0.00015 -0.00002 -0.00008 0.00002 -0.00007 -0.00012 -0.00006 -0.00006 -0.00067 -0.00005 0.00071 0.00028 -0.00012 -0.00015 -0.00022 -0.00006 0.00028 0.00011 0.00002 -0.00013 0.00013 -0.00044 0.00031 -0.00024 0.00022 0.00002 0.00041 -0.00065 0.00024 -0.00044 -0.00005 0.00049 -0.00058 0.00060 -0.00003 -0.00015 -0.00090 0.00105 -0.00003 -0.00003 0.00064 -0.00004 -0.00029 -0.00030 0.00015 0.00053 0.00014 -0.00046 0.00004 -0.00046 0.00028 0.00004 0.00005 -0.00021 -0.00021 0.00002 0.00005 0.00004 0.00003 0.00002 0.00012 -0.00009 0.00014 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00015 -0.00011 -0.00006 -0.00016 -0.00011 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 0.00008 0.00021 -0.00005 0.00007 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00005 -0.00014 0.00008 -0.00014 0.00008 2.40479 2.64121 2.67605 1.93527 2.70686 2.76765 2.69224 2.70319 2.65712 2.86798 2.61327 2.86369 2.65650 2.06983 2.69495 2.86983 2.07457 2.76636 2.06702 2.09439 2.09440 2.08279 2.09079 2.08243 2.09078 2.08517 2.09095 2.09096 2.19085 2.08950 2.00283 2.07005 2.06747 2.14567 2.07272 2.09969 2.11078 2.06107 2.10355 2.11857 2.08774 2.09306 2.10239 2.12566 2.07835 2.07918 2.06170 2.12172 2.09977 2.13970 2.06914 2.07435 2.15253 2.11862 2.01203 2.09873 2.19198 1.99248 1.95406 1.95408 1.93410 1.87563 1.87082 1.87081 1.94205 1.93593 1.94208 1.88565 1.86970 1.88571 1.94462 1.94472 1.94477 1.87912 1.87909 1.86788 0.00000 3.14153 -3.14121 0.00032 -3.14143 -0.00003 -0.00021 3.14120 -0.00002 -3.14155 -3.14159 0.00007 0.00006 3.14157 -3.14155 -0.00004 -0.00008 3.14132 3.14154 -0.00025 -3.14157 0.00000 -0.00004 3.14153 0.00002 3.14157 -3.14155 0.00000 -1.05424 1.05351 3.14123 2.08733 -2.08811 -0.00038 -0.00009 3.14151 3.14158 0.00000 -1.04190 3.14157 1.04177 2.09961 -0.00010 -2.09991 0.00006 -3.14156 -3.14134 0.00023 -0.00003 -3.14158 3.14159 0.00004 -0.00024 2.09888 -2.09936 3.14133 -1.04274 1.04221 3.14147 0.00007 -0.00013 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000071 0.001907 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162617e-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 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 12 12 12 13 13 13 14 14 14 11 4 11 17 4 6 7 5 9 12 10 13 8 15 9 14 16 11 18 19 20 21 22 23 24 25 26 27 1.2722 1.3972 1.4162 1.0242 1.4324 1.4644 1.4249 1.4308 1.406 1.5177 1.383 1.5154 1.4056 1.0954 1.4262 1.5188 1.0979 1.464 1.094 1.1084 1.1084 1.1022 1.1064 1.102 1.1064 1.1035 1.1065 1.1065 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 4 4 6 2 2 3 4 4 9 3 3 10 3 3 8 7 7 9 5 5 8 6 6 11 1 1 2 5 5 5 19 19 20 6 6 6 22 22 23 8 8 8 25 25 26 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 13 13 13 14 14 14 14 14 14 11 17 17 6 7 7 3 5 5 9 12 12 10 13 13 8 15 15 9 14 14 8 16 16 11 18 18 2 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 125.5647 119.7223 114.713 118.5893 118.4643 122.9464 118.7705 120.3071 120.9224 118.0842 120.5235 121.3924 119.6108 119.9489 120.4403 121.8049 119.0681 119.1271 118.1034 121.6025 120.2941 122.6209 118.5556 118.8235 123.3641 121.3533 115.2826 120.2569 125.6425 114.1006 111.9609 111.9621 110.779 107.4685 107.2068 107.2068 111.2625 110.8901 111.2652 108.0663 107.1234 108.0697 111.4028 111.4216 111.4246 107.6773 107.6756 107.0203 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 17 17 4 4 17 17 6 6 7 7 4 4 7 7 4 4 6 6 2 2 3 3 4 4 12 12 4 4 4 9 9 9 3 3 13 13 3 3 3 10 10 10 3 3 15 15 7 7 14 14 7 7 7 9 9 9 6 6 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 4 4 4 4 11 11 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 3 5 3 5 1 10 1 10 2 5 2 5 10 13 10 13 8 15 8 15 9 12 9 12 8 16 8 16 19 20 21 19 20 21 11 18 11 18 22 23 24 22 23 24 9 14 9 14 5 16 5 16 25 26 27 25 26 27 1 2 1 -0.0029 179.9943 -179.9796 0.0176 -179.9977 0.0035 -0.02 179.9812 -0.0008 -179.998 -179.9988 0.004 0.0035 179.9995 -179.9986 -0.0026 -0.0046 179.9842 179.9976 -0.0137 -179.9993 -0.0003 -0.0021 179.9968 0.0007 179.9985 -179.9983 -0.0005 -60.4001 60.3703 179.9855 119.5988 -119.6307 -0.0155 -0.0029 179.9974 180.0012 0.0015 -59.6944 179.9941 59.6766 120.3015 -0.01 -120.3275 0.0031 -179.9982 -179.9856 0.0131 -0.0011 -179.9989 180.0001 0.0023 -0.0144 120.2588 -120.2876 179.9843 -59.7424 59.7111 180.0008 -0.0005 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257034 0.000000 4.095976 2.434670 0.000000 3.559708 1.405276 1.415462 0.000000 4.721387 2.465202 2.472168 1.435467 0.000000 3.614120 2.811981 1.461464 2.478327 3.800640 0.000000 5.511681 3.721895 1.417121 2.438378 2.821872 2.520541 0.000000 6.298094 4.220068 2.439498 2.814842 2.442500 3.787090 1.384506 0.000000 5.953181 3.713765 2.817326 2.427200 1.382429 4.278432 2.423411 1.419452 0.000000 2.404121 2.441685 2.444780 2.830565 4.266032 1.357999 3.747091 4.884278 5.080730 0.000000 1.218898 1.431951 2.881667 2.494971 3.799170 2.469701 4.298577 5.137641 4.921996 1.454196 0.000000 4.955545 2.908779 3.841818 2.545298 1.494236 5.023095 4.316084 3.812325 2.497522 5.189154 4.338177 0.000000 4.878648 4.304878 2.550190 3.838760 5.022344 1.492970 2.950677 4.335079 5.195549 2.475497 3.836898 6.361781 0.000000 7.778822 5.714192 3.817483 4.308918 3.792986 5.031034 2.510686 1.494361 2.511442 6.235449 6.605072 5.006337 5.259004 0.000000 6.148908 4.597746 2.167318 3.423189 3.911100 2.741514 1.089236 2.145156 3.413207 4.090694 4.933298 5.405298 2.572376 2.723533 0.000000 6.863681 4.606684 3.907606 3.423341 2.146834 5.368842 3.400901 2.165374 1.090500 6.149317 5.897233 2.707277 6.254537 2.690696 4.299948 0.000000 2.452982 1.022125 3.358540 2.105570 2.657756 3.833931 4.539554 4.811551 4.028949 3.365160 2.107541 2.528432 5.326879 6.281755 5.488258 4.751913 0.000000 2.657276 3.404897 3.456526 3.919519 5.354818 2.151700 4.665617 5.881972 6.157511 1.090611 2.150172 6.235204 2.727311 7.175485 4.838443 7.231277 4.236419 0.000000 4.717756 2.907871 4.207148 2.873900 2.158147 5.241774 4.833953 4.460741 3.229062 5.238185 4.253259 1.100082 6.627971 5.685230 5.903723 3.468873 2.355345 6.230196 0.000000 4.718017 2.908056 4.207188 2.873976 2.158137 5.241844 4.833949 4.460702 3.228991 5.238321 4.253464 1.100083 6.628012 5.685204 5.903724 3.468753 2.355588 6.230342 1.781873 0.000000 6.052088 3.996496 4.636414 3.471996 2.164754 5.929369 4.836561 4.035393 2.617163 6.217808 5.428089 1.099414 7.186325 4.972039 5.904423 2.358537 3.615402 7.280230 1.760752 1.760757 0.000000 5.546786 4.812800 2.861316 4.191157 5.232616 2.153690 2.928523 4.243627 5.231735 3.207030 4.483995 6.620323 1.100512 4.996116 2.366220 6.241777 5.816949 3.491580 6.822123 7.050401 7.368555 0.000000 4.916767 4.843004 3.488442 4.645421 5.932488 2.168432 4.041245 5.425392 6.228321 2.608985 4.063025 7.190683 1.099819 6.354338 3.653428 7.300596 5.843274 2.392654 7.381741 7.381689 8.080545 1.765881 0.000000 5.547198 4.812838 2.860989 4.190943 5.232249 2.153724 2.927875 4.242965 5.231187 3.207385 4.484289 6.620034 1.100507 4.995397 2.365431 6.241191 5.816985 3.492139 7.050089 6.821975 7.368208 1.776560 1.765874 0.000000 8.147204 6.236656 4.060824 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85928 0.96766 0.83637 1.13560 1.24396 1.03957 0.26770 0.37351 0.37744 1.15920 0.83103 0.82762 0.76323 0.97406 0.98980 1.14375 0.07262 0.21448 0.47291 1.17424 0.81380 0.74771 0.44812 0.92521 0.90494 0.81598 -0.08322 -0.22659 0.22349 1.17433 0.81377 0.75641 0.39620 0.84846 0.93442 0.80552 -0.00287 -0.01331 0.19392 1.17430 0.81393 0.75256 0.33787 0.92155 0.90132 0.79243 -0.18637 -0.13223 0.21886 1.17442 0.81385 0.76368 0.34227 0.93525 0.91709 0.72893 -0.15040 -0.13715 0.20741 1.17431 0.81387 0.74632 0.59485 0.92151 0.94341 0.77831 0.19620 0.22163 0.26137 1.17434 0.81396 0.75544 0.35588 0.91770 0.91768 0.77159 -0.13901 -0.27785 0.20540 1.17435 0.81391 0.74924 0.58679 0.93456 0.92689 0.77150 0.19723 0.19027 0.24712 1.17430 0.81398 0.74833 0.56817 0.95412 0.89850 0.79794 0.11505 0.16543 0.25323 1.17447 0.81398 0.79349 0.19872 0.83674 0.92185 0.76557 0.08406 0.18244 0.16272 1.17414 0.81429 0.72098 0.73742 0.94238 0.88426 0.92782 0.29859 0.14904 0.21534 1.17415 0.81427 0.72294 0.73545 0.94404 0.87980 0.92887 0.26760 0.15069 0.21396 1.17415 0.81429 0.72387 0.72669 0.89504 0.92841 0.92792 0.17099 0.24629 0.22778 0.52065 0.22460 0.51933 0.23504 0.49065 0.16767 0.51264 0.23398 0.51033 0.25410 0.51033 0.25409 0.51188 0.24409 0.50935 0.25203 0.51164 0.24729 0.50936 0.25204 0.51428 0.25885 0.51106 0.25900 0.51107 0.25900 -4.7285 -1.0819 -0.0049 4.8507 -94.7433 -69.5525 -85.5318 -8.5381 0.0703 -0.2378 -11.4674 13.7234 -2.2560 -8.5381 0.0703 -0.2378 -83.9368 8.0193 -0.0535 0.5732 -31.2899 -0.0057 7.4609 3.2043 -0.0257 -0.0509 -2588.5276 -1349.4195 -109.3132 -151.4831 -3.3718 -15.2059 7.1617 -4.7910 8.6257 -623.8759 -418.1006 -260.5219 1.9576 -1.0668 6.8861 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332418 0.000000 4.182988 2.435238 0.000000 3.637889 1.397223 1.432363 0.000000 4.782619 2.452986 2.491024 1.430810 0.000000 3.686294 2.806279 1.464416 2.490718 3.813704 0.000000 5.606053 3.726626 1.424867 2.455069 2.846841 2.538577 0.000000 6.412479 4.246159 2.473270 2.849077 2.484537 3.827163 1.405612 0.000000 6.035866 3.716733 2.828791 2.432726 1.405998 4.292561 2.428692 1.426220 0.000000 2.435677 2.417072 2.461466 2.833753 4.264350 1.383047 3.780650 4.934522 5.094621 0.000000 1.272248 1.416250 2.912183 2.501967 3.789521 2.506606 4.336251 5.188118 4.934200 1.463971 0.000000 4.996426 2.908468 3.880970 2.560534 1.517675 5.049842 4.364514 3.876515 2.550136 5.186934 4.317097 0.000000 4.952209 4.321685 2.580064 3.880193 5.070763 1.515407 2.998167 4.403602 5.242838 2.516543 3.890308 6.423926 0.000000 7.917007 5.764829 3.871585 4.367667 3.864218 5.091687 2.553387 1.518772 2.554624 6.310498 6.680448 5.101590 5.343977 0.000000 6.249407 4.609042 2.178674 3.446951 3.942198 2.766829 1.095358 2.162036 3.423616 4.138590 4.984414 5.459870 2.623375 2.755297 0.000000 6.937212 4.605100 3.926693 3.426517 2.158241 5.390439 3.420529 2.179301 1.097909 6.164406 5.902386 2.741437 6.314436 2.744012 4.326622 0.000000 2.491199 1.024180 3.366288 2.102416 2.649709 3.829907 4.552224 4.845484 4.042493 3.332053 2.065801 2.520794 5.345233 6.341895 5.506533 4.756806 0.000000 2.672936 3.391906 3.468813 3.926743 5.356907 2.164275 4.694829 5.930356 6.172874 1.093974 2.169788 6.236586 2.745382 7.247311 4.880196 7.248898 4.212363 0.000000 4.747257 2.914309 4.251658 2.897211 2.188613 5.270511 4.888875 4.533546 3.288737 5.232795 4.227487 1.108385 6.689734 5.788921 5.964455 3.512445 2.351356 6.227520 0.000000 4.746850 2.913930 4.251573 2.897034 2.188632 5.270347 4.888915 4.533714 3.288935 5.232539 4.227137 1.108389 6.689629 5.789168 5.964428 3.512765 2.351079 6.227255 1.787345 0.000000 6.096467 3.993895 4.659691 3.473681 2.169095 5.945823 4.864757 4.071886 2.646511 6.212237 5.407557 1.102171 7.238722 5.041842 5.939325 2.372292 3.614676 7.278895 1.779344 1.779347 0.000000 5.628875 4.834755 2.891933 4.236379 5.287534 2.176409 2.975694 4.311292 5.282339 3.252122 4.541887 6.691626 1.106440 5.078401 2.414704 6.307239 5.842349 3.516909 6.894452 7.121438 7.429010 0.000000 4.935253 4.824553 3.499883 4.658723 5.954135 2.168340 4.084476 5.489495 6.260708 2.614128 4.078039 7.218182 1.101964 6.444541 3.713893 7.345550 5.821514 2.376213 7.404740 7.404561 8.103241 1.787389 0.000000 5.629076 4.834810 2.891849 4.236344 5.287467 2.176437 2.975457 4.311084 5.282200 3.252295 4.542042 6.691607 1.106433 5.078142 2.414184 6.307103 5.842503 3.517157 7.121517 6.894460 7.428903 1.780250 1.787422 0.000000 8.259796 6.261865 4.086632 4.891188 4.661715 5.073823 2.663449 2.178885 3.475168 6.395962 6.993355 6.012086 5.004974 1.103489 2.402324 3.816091 6.959488 7.228796 6.662450 6.662590 6.057857 4.638932 6.076797 4.638522 0.000000 8.441806 6.249607 4.520627 4.875878 4.214673 5.769831 3.287836 2.181422 2.877702 6.944470 7.232869 5.298707 6.062969 1.106515 3.527209 2.801960 6.747466 7.897050 5.862814 6.128339 5.101153 5.657503 7.154034 5.930632 1.784267 0.000000 8.441943 6.249653 4.520806 4.875917 4.214576 5.770089 3.288036 2.181464 2.877543 6.944707 7.233016 5.298531 6.063328 1.106521 3.527395 2.801650 6.747527 7.897332 6.127906 5.863029 5.100795 5.931232 7.154377 5.657715 1.784252 1.779196 0.000000 1.0212417 0.5680678 0.3675728 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5732 LenP2D= 19663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.93D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.989282891210 -593.939849513580 0.049433377630 -594.172960972021 -0.233111458441 -594.225727388182 -0.052766416162 -594.294590695854 -0.068863307671 -594.300960612983 -0.006369917129 -594.301790522450 -0.000829909468 -594.301905176410 -0.000114653960 -594.301913828192 -0.000008651781 -594.302127023861 -0.000213195670 -594.302126552463 0.000000471398 -594.302127386208 -0.000000833745 -594.302127433875 -0.000000047666 -594.302127477004 -0.000000043129 -594.302127480730 -0.000000003726 -594.302127480817 -0.000000000087 -594.302127480856 -0.000000000039 -594.302127480848 0.000000000008 -594.302127481 18 5.919198201695e+02 -3.079692757242e+03 1.045002979786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86034171e+00 -4.25643174e-01 -1.93315348e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 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 0.072814889 0.028799644 -0.000072750 -0.017341224 -0.019785517 0.000167565 0.005687898 -0.007044702 0.000125399 0.000803510 0.015187661 -0.000199985 0.012500723 0.001525015 0.000033190 -0.014302461 -0.003404000 -0.000020280 0.008407375 -0.003964285 0.000094837 -0.009467350 0.002846680 -0.000072265 -0.006222476 -0.010175942 0.000100372 0.015721452 0.008357086 -0.000039753 -0.057925087 -0.005447181 -0.000167647 0.000647897 0.009977550 -0.000124464 0.001242610 -0.012307536 0.000157953 -0.009949737 -0.005001995 0.000035166 -0.001093357 -0.003308210 0.000029265 -0.002866924 0.003288716 -0.000050475 0.003959297 -0.000272457 0.000027851 0.001159434 -0.002103152 0.000031185 0.003916671 0.002818198 0.003374932 0.003944600 0.002734517 -0.003419003 -0.002683393 -0.001031321 0.000000299 -0.003381032 -0.001319893 0.002317832 0.003050702 0.001708996 -0.000007356 -0.003365550 -0.001371566 -0.002303335 0.001586650 -0.004030848 0.000059815 -0.003430887 0.001698653 0.003075262 -0.003414230 0.001625890 -0.003153613 0.072814889 0.012254508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.310846944677 -594.310850414032 -0.000003469355 -594.310820912666 0.000029501366 -594.310890510441 -0.000069597776 -594.310891780249 -0.000001269808 -594.310891924410 -0.000000144161 -594.310891941652 -0.000000017242 -594.310891942854 -0.000000001202 -594.310891942943 -0.000000000089 -594.310891942952 -0.000000000009 -594.310891943 10 5.913063587785e+02 -3.063294084015e+03 1.037124621295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.722336 -14.043952 -9.996325 -9.962134 -9.938188 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85919 0.97180 0.86133 1.08709 1.24559 1.04240 0.27849 0.39679 0.39412 1.15917 0.83106 0.82778 0.75499 0.97810 0.99778 1.14085 0.04918 0.21579 0.46582 1.17428 0.81382 0.74739 0.46352 0.92242 0.89788 0.81053 -0.09135 -0.21919 0.22393 1.17433 0.81378 0.75672 0.40011 0.84595 0.93244 0.80738 -0.00730 -0.02802 0.19437 1.17434 0.81396 0.75058 0.36928 0.91351 0.89220 0.79115 -0.16547 -0.12986 0.22138 1.17446 0.81388 0.76131 0.37891 0.92451 0.90791 0.72641 -0.14347 -0.12775 0.21279 1.17435 0.81390 0.74615 0.60845 0.91394 0.93820 0.77205 0.17659 0.21651 0.26449 1.17439 0.81399 0.75423 0.38497 0.90654 0.90937 0.76653 -0.13337 -0.26105 0.20817 1.17438 0.81395 0.74902 0.59752 0.92539 0.92219 0.76600 0.19078 0.17341 0.25183 1.17435 0.81400 0.74955 0.57722 0.94526 0.89630 0.78475 0.11014 0.14943 0.25629 1.17452 0.81404 0.78996 0.22716 0.82954 0.91078 0.75770 0.07684 0.19787 0.17473 1.17418 0.81431 0.71974 0.74458 0.93986 0.87236 0.92355 0.29339 0.14972 0.21597 1.17418 0.81429 0.72238 0.73958 0.94196 0.86848 0.92558 0.26132 0.15103 0.21386 1.17419 0.81431 0.72271 0.73506 0.88397 0.92303 0.92511 0.17064 0.24311 0.22884 0.51785 0.23440 0.51614 0.24636 0.49019 0.16445 0.51106 0.23986 0.50697 0.25800 0.50697 0.25801 0.51043 0.24813 0.50700 0.25665 0.51053 0.25151 0.50700 0.25666 0.51161 0.26314 0.50802 0.26183 0.50802 0.26184 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 O N 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 -0.269312 -0.420508 0.256776 0.110234 0.368925 0.371048 -0.624622 0.476250 -0.564463 -0.457316 0.046886 -0.847645 -0.812675 -0.820977 0.247754 0.237503 0.345365 0.249071 0.235033 0.235027 0.241442 0.236352 0.237965 0.236332 0.225251 0.230157 0.230148 0.00000 -2.04713223e+00 -4.48862123e-01 -2.09797456e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2033 -1.1409 -0.0053 5.3269 -96.1735 -69.4792 -86.0081 -8.8091 0.0725 -0.2436 -12.2866 14.4077 -2.1211 -8.8091 0.0725 -0.2436 -95.6821 7.6634 -0.0454 -0.7415 -34.7387 0.0057 7.1573 3.0651 -0.0254 -0.0487 -2665.6415 -1373.5296 -110.5416 -169.0883 -3.2542 -23.6955 7.2642 -4.7840 8.7777 -640.1240 -429.4181 -265.3773 1.9825 -1.0467 4.3443 0 -594.3108919 8.142E-9 1.527E-4 -9.1347609,10.7117774,-1.5770165,-6.5493474,0.0538989,-0.1810922 C01 [X(C12H13N1O1)] -2.0471322 -0.4488621 -0.002098 @ 0.000310756 0.000081716 0.000002896 0.000475200 0.000450531 -0.000001376 -0.000177214 0.000039041 0.000000503 -0.000581435 -0.000079288 -0.000003449 0.000316948 -0.000140904 0.000002195 0.000286675 0.000054705 0.000000251 0.000152993 -0.000186217 0.000003688 -0.000024473 0.000239132 -0.000002494 -0.000245166 0.000009775 -0.000000406 0.000099982 -0.000231266 0.000005037 -0.000561488 -0.000286507 -0.000007803 0.000007998 -0.000085051 0.000000517 -0.000123401 0.000164924 -0.000000453 0.000150757 -0.000013594 0.000001170 -0.000012178 0.000042314 0.000000357 0.000073422 -0.000011795 -0.000000281 -0.000072875 -0.000070862 -0.000000622 -0.000050607 0.000096887 -0.000000576 -0.000037093 0.000001841 -0.000035839 -0.000036382 0.000002151 0.000033266 0.000044005 0.000075977 -0.000003597 0.000044493 -0.000029235 -0.000009204 -0.000031861 -0.000091702 0.000002921 0.000045203 -0.000029055 0.000011526 -0.000055022 0.000041082 0.000000299 0.000000570 -0.000021881 -0.000009609 0.000000192 -0.000022718 0.000011081 174.13449999999995 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000268329 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30637.inp" -scrdir="/scratch/" chk=000268329-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268329 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000541 0.000152 0.003721 0.001009 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.839153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.5522263453 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332418 0.000000 4.182988 2.435238 0.000000 3.637889 1.397223 1.432363 0.000000 4.782619 2.452986 2.491024 1.430810 0.000000 3.686294 2.806280 1.464416 2.490718 3.813704 0.000000 5.606053 3.726627 1.424867 2.455069 2.846841 2.538577 0.000000 6.412479 4.246159 2.473270 2.849077 2.484537 3.827163 1.405612 0.000000 6.035867 3.716733 2.828791 2.432726 1.405998 4.292562 2.428693 1.426221 0.000000 2.435677 2.417071 2.461466 2.833753 4.264349 1.383047 3.780650 4.934522 5.094620 0.000000 1.272248 1.416249 2.912183 2.501967 3.789520 2.506606 4.336251 5.188118 4.934200 1.463971 0.000000 4.996426 2.908469 3.880970 2.560534 1.517675 5.049843 4.364514 3.876515 2.550136 5.186934 4.317098 0.000000 4.952209 4.321684 2.580064 3.880192 5.070763 1.515407 2.998167 4.403602 5.242838 2.516544 3.890308 6.423926 0.000000 7.917006 5.764829 3.871585 4.367667 3.864218 5.091687 2.553386 1.518771 2.554624 6.310498 6.680448 5.101589 5.343976 0.000000 6.249407 4.609042 2.178674 3.446950 3.942198 2.766829 1.095358 2.162035 3.423616 4.138590 4.984414 5.459870 2.623375 2.755296 0.000000 6.937211 4.605100 3.926692 3.426516 2.158241 5.390439 3.420528 2.179300 1.097908 6.164405 5.902385 2.741436 6.314435 2.744012 4.326621 0.000000 2.491199 1.024180 3.366289 2.102417 2.649709 3.829907 4.552224 4.845485 4.042493 3.332053 2.065801 2.520795 5.345233 6.341895 5.506533 4.756806 0.000000 2.672936 3.391906 3.468813 3.926743 5.356907 2.164275 4.694829 5.930356 6.172874 1.093974 2.169788 6.236586 2.745382 7.247311 4.880196 7.248898 4.212363 0.000000 4.747258 2.914310 4.251659 2.897211 2.188614 5.270512 4.888876 4.533546 3.288737 5.232795 4.227487 1.108385 6.689734 5.788921 5.964455 3.512445 2.351357 6.227520 0.000000 4.746850 2.913931 4.251573 2.897034 2.188632 5.270347 4.888915 4.533714 3.288935 5.232539 4.227137 1.108389 6.689629 5.789168 5.964427 3.512764 2.351080 6.227255 1.787345 0.000000 6.096467 3.993895 4.659691 3.473681 2.169095 5.945823 4.864757 4.071886 2.646511 6.212237 5.407557 1.102171 7.238722 5.041841 5.939324 2.372291 3.614677 7.278895 1.779344 1.779347 0.000000 5.628875 4.834755 2.891933 4.236379 5.287533 2.176409 2.975694 4.311292 5.282340 3.252122 4.541887 6.691626 1.106440 5.078401 2.414704 6.307238 5.842349 3.516909 6.894452 7.121438 7.429010 0.000000 4.935253 4.824552 3.499883 4.658723 5.954135 2.168339 4.084476 5.489495 6.260708 2.614129 4.078039 7.218182 1.101964 6.444541 3.713893 7.345549 5.821515 2.376213 7.404740 7.404561 8.103241 1.787389 0.000000 5.629076 4.834810 2.891849 4.236344 5.287467 2.176437 2.975457 4.311083 5.282200 3.252295 4.542042 6.691607 1.106434 5.078141 2.414185 6.307103 5.842503 3.517158 7.121518 6.894460 7.428903 1.780250 1.787422 0.000000 8.259797 6.261866 4.086632 4.891188 4.661715 5.073823 2.663449 2.178885 3.475168 6.395962 6.993355 6.012086 5.004974 1.103490 2.402324 3.816091 6.959489 7.228797 6.662451 6.662590 6.057857 4.638932 6.076797 4.638522 0.000000 8.441806 6.249608 4.520627 4.875878 4.214673 5.769831 3.287836 2.181422 2.877702 6.944470 7.232869 5.298707 6.062969 1.106515 3.527208 2.801961 6.747466 7.897050 5.862815 6.128339 5.101153 5.657504 7.154034 5.930632 1.784266 0.000000 8.441943 6.249654 4.520806 4.875917 4.214576 5.770090 3.288037 2.181464 2.877543 6.944707 7.233016 5.298530 6.063328 1.106521 3.527395 2.801649 6.747527 7.897332 6.127906 5.863029 5.100794 5.931233 7.154377 5.657715 1.784253 1.779196 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,9,7,10,8,6,5,3,11,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s3;s7;s5s8;s6;s1s2s10;s5;s6;s8;s7;s9;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0212418 0.5680678 0.3675728 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5732 LenP2D= 19663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.93D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.009343610423 -593.895958587767 0.113385022655 -594.163622257016 -0.267663669249 -594.240495181830 -0.076872924814 -594.301367265523 -0.060872083693 -594.309468553285 -0.008101287762 -594.310595451894 -0.001126898609 -594.310725351849 -0.000129899955 -594.310737245510 -0.000011893661 -594.310905770427 -0.000168524917 -594.310905256080 0.000000514347 -594.310906137810 -0.000000881730 -594.310906189341 -0.000000051531 -594.310906251380 -0.000000062038 -594.310906257053 -0.000000005673 -594.310906257168 -0.000000000116 -594.310906257202 -0.000000000033 -594.310906257211 -0.000000000009 -594.310906257 18 5.913062932124e+02 -3.063293961097e+03 1.037124535282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 6.90D+02 1.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.86D+02 1.90D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 8.13D-01 8.71D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 2.94D-04 1.51D-03. 55 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 4.41D-08 2.03D-05. 9 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 4.69D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.93D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.758 3.619 156.969 0.000 0.000 69.923 474.340 27.124 294.997 -0.001 0.000 110.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.500S Thu Mar 1 14:54:15 2018 -18.72234 -14.04395 -9.99632 -9.96214 -9.93819 -9.92838 -9.92568 -9.92089 -9.91315 -9.91106 -9.90989 -9.90869 -9.90397 -9.89891 -0.93918 -0.87058 -0.78678 -0.75847 -0.71654 -0.69059 -0.65839 -0.63621 -0.63068 -0.57795 -0.55516 -0.53897 -0.49544 -0.48345 -0.45315 -0.41911 -0.40506 -0.40404 -0.38898 -0.38557 -0.38418 -0.37680 -0.36877 -0.36444 -0.35791 -0.34710 -0.34110 -0.33236 -0.31978 -0.31327 -0.30511 -0.27276 -0.25880 -0.21595 -0.19734 -0.18897 -0.08173 -0.03977 -0.02149 0.04315 0.05226 0.07765 0.09028 0.09820 0.10323 0.11637 0.11673 0.12905 0.13853 0.13973 0.14838 0.15365 0.15577 0.16482 0.16538 0.17345 0.18017 0.18028 0.20400 0.21724 0.22779 0.22973 0.24033 0.24393 0.25109 0.25319 0.26140 0.27123 0.27777 0.28933 0.29749 0.30108 0.31374 0.31581 0.33018 0.34212 0.36154 0.36568 0.36714 0.37053 0.38994 0.39105 0.40302 0.41193 0.41264 0.42014 0.43057 0.44445 0.45919 0.47438 0.47601 0.47829 0.51342 0.51614 0.53285 0.53526 0.57836 0.60595 0.62704 0.63335 0.64153 0.65071 0.66626 0.69099 0.75625 0.76307 0.78382 0.79767 0.84348 0.85377 0.88003 0.88800 0.89443 0.92628 0.94533 0.97976 0.99435 1.00490 1.04292 1.04513 1.05582 1.06559 1.07274 1.07557 1.09266 1.09727 1.11026 1.16851 1.17690 1.20256 1.27149 1.28022 1.32177 1.33763 1.34649 1.40872 1.42805 1.72278 22.28231 22.47657 22.52888 22.56131 22.61610 22.61919 22.63256 22.64341 22.68341 22.72517 22.74669 22.80066 31.49456 41.58432 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 O N 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 -0.269310 -0.420527 0.256549 0.110335 0.368841 0.371034 -0.624431 0.476187 -0.564387 -0.457284 0.046847 -0.847645 -0.812661 -0.821003 0.247744 0.237488 0.345371 0.249060 0.235044 0.235037 0.241452 0.236356 0.237975 0.236338 0.225260 0.230170 0.230160 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 O N C C C C C C C C C C C C -0.269310 -0.075155 0.256549 0.110335 0.368841 0.371034 -0.376686 0.476187 -0.326899 -0.208224 0.046847 -0.136113 -0.101992 -0.135414 0.00000 2.06186769e+00 3.75859469e-01 1.85236328e-04 2.12757802e+02 3.61934446e+00 1.56969117e+02 -5.86834512e-05 -3.66686590e-04 6.99230877e+01 -9.9166 -0.0007 -0.0005 0.0004 6.6941 11.0720 63.2178 73.7486 128.2853 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 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 63.2095 73.7452 128.2841 168.9790 172.3442 199.3981 203.0666 204.3501 222.7634 259.8256 311.6483 367.0124 370.9437 423.6148 451.5827 494.2312 529.2054 537.0639 564.2939 570.6438 592.4017 621.7912 670.8102 736.5471 775.3687 835.5940 869.4530 881.2004 901.1763 908.5882 937.0418 969.2774 992.7962 1018.8583 1025.4136 1044.6279 1048.1223 1051.5293 1137.7597 1197.8084 1228.4627 1267.6394 1284.6887 1289.2888 1364.9499 1386.0600 1397.9217 1398.3883 1403.4747 1421.4164 1438.6178 1459.1372 1468.0542 1469.8767 1471.9120 1477.5101 1483.5296 1495.0648 1567.5872 1602.8698 1626.3231 1655.8421 2961.0060 2974.3447 2978.4501 3031.2000 3051.6114 3055.1061 3082.3570 3090.4962 3098.6483 3114.4988 3143.0244 3168.0062 3521.2551 1.9104 1.4738 3.7660 1.4786 1.4226 2.2874 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