Gaussian 09 GINC-KIMIK2022 CBGUSER 000185859 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25182.inp" -scrdir="/scratch/" chk=000185859.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185859 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 2 8 20 3 5 14 4 15 16 6 7 17 18 19 9 21 10 22 12 23 24 11 25 11 26 27 13 28 1.5052 1.4898 1.0264 1.5495 1.5329 1.1227 1.5031 1.1101 1.1093 1.4033 1.4043 1.0948 1.0975 1.0962 1.3976 1.0882 1.3968 1.0879 1.4502 1.1197 1.1211 1.3982 1.0888 1.3988 1.0888 1.0874 1.2047 1.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 1 3 3 5 2 2 2 4 4 15 3 3 6 2 2 2 17 17 18 4 4 9 4 4 10 1 1 1 12 12 23 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 20 20 3 5 14 5 14 14 4 15 16 15 16 16 6 7 7 17 18 19 18 19 19 9 21 21 10 22 22 12 23 24 23 24 24 11 25 25 11 26 26 10 27 27 113.444 110.4698 109.3259 108.0791 108.5928 111.456 111.1816 108.6364 108.9098 111.486 109.3021 110.355 111.0506 109.5002 104.9527 120.4052 120.096 119.4984 111.621 111.232 111.0301 107.1133 107.7416 107.9106 120.1234 120.0227 119.8539 120.1231 120.0236 119.8533 114.8127 108.9494 106.9493 110.087 109.9503 105.6551 120.2599 119.7985 119.9415 120.2552 119.8311 119.9137 119.74 120.1442 120.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 8 12 8 12 12 13 12 13 13 28 13 28 4 7 4 7 -1 -1 -2 -2 179.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2653 180.2504 179.8519 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 8 8 8 20 20 20 2 2 2 20 20 20 1 1 1 5 5 5 14 14 14 1 1 1 3 3 3 14 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 21 21 4 4 22 22 6 6 25 25 7 7 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 5 14 3 5 14 12 23 24 12 23 24 4 15 16 4 15 16 4 15 16 17 18 19 17 18 19 17 18 19 6 7 6 7 6 7 9 21 9 21 10 22 10 22 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 27 161.0589 -78.2216 41.7518 37.904 158.6235 -81.4031 -69.8292 54.1433 167.903 53.9521 177.9246 -68.3158 -171.682 65.1653 -49.7663 69.2269 -53.9258 -168.8574 -50.6064 -173.7591 71.3093 67.7412 -51.8345 -172.0228 -173.4756 66.9487 -53.2396 -53.8049 -173.3806 66.4311 -103.865 76.3437 18.2849 -161.5064 133.7264 -46.0648 -179.7178 0.3274 0.0747 -179.8801 179.7733 -0.2309 -0.0199 179.9759 -0.073 179.9223 179.8819 -0.1228 -0.0371 179.9969 179.9671 0.0011 0.0158 179.9885 -179.9795 -0.0068 0.0392 -179.9335 -179.9947 0.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5476 LenP2D= 18684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.03D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00303 0.00357 0.00506 0.00556 0.01508 0.01746 0.02053 0.02078 0.02084 0.02104 0.02110 0.02114 0.02117 0.02120 0.03077 0.03310 0.03997 0.04105 0.04947 0.05340 0.05479 0.05623 0.05896 0.06505 0.07600 0.07652 0.08055 0.09411 0.11890 0.12910 0.15319 0.15697 0.15877 0.16000 0.16000 0.16000 0.16003 0.16007 0.16060 0.16175 0.17685 0.18126 0.21975 0.21991 0.22037 0.22456 0.23460 0.23936 0.24994 0.28621 0.29419 0.31067 0.31244 0.31474 0.31842 0.32497 0.32664 0.33397 0.33926 0.33960 0.34553 0.34797 0.34950 0.34954 0.35041 0.35104 0.35150 0.36632 0.41583 0.41648 0.41844 0.43167 0.45188 0.45748 0.45975 0.46378 1.00150 RFO step: Lambda=-4.32626177D-08. 1 2 3 0.00161094 0.00000114 0.00000000 0.00000067 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.81742 2.80101 1.94795 2.94417 2.91196 2.11174 2.87358 2.09003 2.09885 2.68030 2.68386 2.08767 2.08898 2.08564 2.67229 2.07309 2.66900 2.07414 2.81628 2.08787 2.09054 2.67149 2.07134 2.67380 2.07139 2.07086 2.33387 2.03142 2.04003 1.92711 1.92613 1.86806 1.93145 1.94146 1.95193 1.88164 1.88930 1.98209 1.88474 1.88209 1.93542 1.90819 1.86709 2.11461 2.10344 2.06505 1.94855 1.92079 1.92364 1.89415 1.87468 1.90077 2.11136 2.08112 2.09070 2.11114 2.08308 2.08894 2.01391 1.90016 1.88377 1.90282 1.90173 1.85496 2.09646 2.09203 2.09469 2.09681 2.09279 2.09358 2.08555 2.09900 2.09863 3.10415 3.15158 3.16336 3.13752 3.03761 -1.11462 0.98629 0.81715 2.94811 -1.23417 -1.04168 1.10374 3.11021 1.17926 -2.95851 -0.95204 -3.01689 1.11235 -0.89957 1.14822 -1.00572 -3.01764 -0.92673 -3.08068 1.19059 1.15224 -0.95230 -3.04899 -3.04992 1.12873 -0.96796 -0.97951 -3.08405 1.10245 -1.84875 1.27794 0.27724 -2.87926 2.33178 -0.82471 3.12598 -0.01902 -0.00103 3.13716 -3.12551 0.02323 0.00160 -3.13285 -0.00048 3.13842 -3.13865 0.00025 -0.00065 -3.13841 3.13377 -0.00398 0.00145 3.13899 -3.13745 0.00009 -0.00089 -3.13843 3.13687 -0.00068 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -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 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00004 -0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 -0.00006 -0.00027 0.00020 0.00019 0.00014 0.00014 0.00013 0.00008 -0.00009 -0.00012 -0.00015 -0.00003 -0.00005 -0.00008 -0.00019 -0.00016 -0.00014 -0.00016 -0.00014 -0.00012 -0.00013 -0.00010 -0.00008 0.00007 0.00009 0.00009 0.00009 0.00011 0.00011 0.00009 0.00011 0.00010 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00010 -0.00006 0.00000 0.00007 0.00004 0.00008 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00037 0.00012 0.00021 0.00020 0.00015 0.00011 -0.00018 -0.00003 -0.00025 0.00001 0.00007 0.00008 -0.00009 0.00005 -0.00012 0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00017 0.00014 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00009 0.00008 0.00008 -0.00004 -0.00010 -0.00015 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00014 0.00006 -0.00009 0.00038 0.00073 0.00072 0.00058 0.00001 0.00001 -0.00014 -0.00005 0.00004 -0.00005 0.00062 0.00071 0.00062 -0.00040 -0.00034 -0.00027 -0.00061 -0.00055 -0.00048 -0.00017 -0.00012 -0.00005 0.00131 0.00111 0.00123 0.00155 0.00135 0.00147 0.00125 0.00105 0.00117 -0.00201 -0.00190 -0.00198 -0.00187 -0.00215 -0.00204 0.00009 0.00007 -0.00001 -0.00003 -0.00010 0.00001 0.00000 0.00011 0.00000 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00009 -0.00010 0.00003 0.00005 -0.00001 0.00001 -0.00004 -0.00006 -0.00002 -0.00004 -0.00011 -0.00014 -0.00007 -0.00001 0.00006 0.00004 0.00008 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00035 0.00016 0.00023 0.00025 0.00011 0.00013 -0.00019 -0.00001 -0.00028 -0.00002 0.00007 0.00010 -0.00009 0.00009 -0.00015 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00015 0.00013 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00010 0.00006 0.00008 -0.00004 -0.00006 -0.00016 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00010 -0.00006 -0.00016 0.00011 0.00092 0.00091 0.00072 0.00015 0.00014 -0.00006 -0.00014 -0.00008 -0.00019 0.00060 0.00066 0.00054 -0.00059 -0.00051 -0.00042 -0.00077 -0.00069 -0.00060 -0.00030 -0.00022 -0.00013 0.00138 0.00120 0.00132 0.00164 0.00146 0.00158 0.00133 0.00116 0.00127 -0.00201 -0.00191 -0.00201 -0.00191 -0.00219 -0.00209 0.00010 0.00009 0.00001 -0.00001 -0.00012 -0.00001 -0.00002 0.00008 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 -0.00007 -0.00009 0.00002 0.00004 -0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00003 2.81731 2.80086 1.94788 2.94416 2.91202 2.11179 2.87366 2.09001 2.09888 2.68029 2.68387 2.08765 2.08900 2.08563 2.67232 2.07309 2.66900 2.07414 2.81632 2.08791 2.09056 2.67147 2.07133 2.67380 2.07139 2.07086 2.33388 2.03144 2.04038 1.92727 1.92636 1.86831 1.93155 1.94159 1.95174 1.88163 1.88902 1.98207 1.88481 1.88219 1.93533 1.90828 1.86694 2.11461 2.10347 2.06501 1.94855 1.92081 1.92348 1.89428 1.87472 1.90074 2.11139 2.08109 2.09070 2.11115 2.08309 2.08892 2.01400 1.90023 1.88386 1.90277 1.90167 1.85480 2.09645 2.09205 2.09468 2.09682 2.09279 2.09357 2.08554 2.09900 2.09864 3.10405 3.15152 3.16321 3.13763 3.03853 -1.11371 0.98700 0.81730 2.94825 -1.23423 -1.04182 1.10366 3.11002 1.17985 -2.95785 -0.95149 -3.01748 1.11184 -0.89999 1.14746 -1.00641 -3.01824 -0.92703 -3.08090 1.19046 1.15362 -0.95109 -3.04767 -3.04828 1.13019 -0.96638 -0.97817 -3.08289 1.10372 -1.85076 1.27603 0.27523 -2.88116 2.32959 -0.82680 3.12608 -0.01893 -0.00103 3.13715 -3.12562 0.02321 0.00158 -3.13277 -0.00049 3.13845 -3.13864 0.00029 -0.00062 -3.13840 3.13370 -0.00408 0.00146 3.13903 -3.13747 0.00010 -0.00091 -3.13849 3.13686 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.006988 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284354e-07 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 2 8 20 3 5 14 4 15 16 6 7 17 18 19 9 21 10 22 12 23 24 11 25 11 26 27 13 28 1.4909 1.4822 1.0308 1.558 1.5409 1.1175 1.5206 1.106 1.1107 1.4184 1.4202 1.1047 1.1054 1.1037 1.4141 1.097 1.4124 1.0976 1.4903 1.1049 1.1063 1.4137 1.0961 1.4149 1.0961 1.0959 1.235 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 1 3 3 5 2 2 2 4 4 15 3 3 6 2 2 2 17 17 18 4 4 9 4 4 10 1 1 1 12 12 23 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 20 20 3 5 14 5 14 14 4 15 16 15 16 16 6 7 7 17 18 19 18 19 19 9 21 21 10 22 22 12 23 24 23 24 24 11 25 25 11 26 26 10 27 27 116.8852 110.4153 110.3592 107.0321 110.6637 111.2372 111.8375 107.8098 108.249 113.5654 107.9879 107.836 110.8915 109.3311 106.9765 121.1583 120.518 118.3184 111.6434 110.0532 110.2163 108.527 107.4115 108.9058 120.9722 119.2393 119.7882 120.9596 119.3515 119.6876 115.3883 108.8713 107.9323 109.0235 108.9611 106.2813 120.1182 119.8647 120.017 120.1382 119.9081 119.9534 119.4934 120.2637 120.2425 -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 A46 A47 A48 8 12 8 12 13 12 13 28 13 4 7 4 -1 -1 -2 177.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.572 181.2474 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 8 8 8 20 20 20 2 2 2 20 20 20 1 1 1 5 5 5 14 14 14 1 1 1 3 3 3 14 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 21 21 4 4 22 22 6 6 25 25 7 7 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 5 14 3 5 14 12 23 24 12 23 24 4 15 16 4 15 16 4 15 16 17 18 19 17 18 19 17 18 19 6 7 6 7 6 7 9 21 9 21 10 22 10 22 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 174.0422 -63.863 56.51 46.8195 168.9142 -70.7127 -59.6838 63.2397 178.2021 67.5664 -169.5101 -54.5477 -172.8552 63.7328 -51.5417 65.7884 -57.6236 -172.8981 -53.0978 -176.5098 68.2157 66.0186 -54.5626 -174.6942 -174.7474 64.6715 -55.4602 -56.1217 -176.7028 63.1655 -105.9255 73.2207 15.8846 -164.9692 133.6012 -47.2526 179.1054 -1.0895 -0.0591 179.746 -179.0785 1.3307 0.0916 -179.4992 -0.0276 179.8183 -179.8316 0.0142 -0.0375 -179.8177 179.5519 -0.2282 0.0829 179.8509 -179.7627 0.0053 -0.0507 -179.8188 179.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505208 0.000000 2.472678 1.549490 0.000000 3.815048 2.523183 1.503123 0.000000 2.467104 1.532857 2.543024 3.102309 0.000000 4.780531 3.480401 2.522627 1.403277 3.500757 0.000000 4.502413 3.229202 2.519632 1.404334 4.007544 2.425294 0.000000 1.489816 2.503908 3.807453 4.976196 3.139931 5.979370 5.432194 0.000000 6.060654 4.672754 3.806156 2.427129 4.610069 1.397589 2.796202 7.164578 0.000000 5.843501 4.488377 3.803665 2.427396 5.003817 2.796356 1.396842 6.714883 2.419073 0.000000 6.513516 5.088065 4.309533 2.806420 5.260759 2.424362 2.424212 7.486907 1.398168 1.398809 0.000000 2.477080 3.108250 4.312560 5.275580 4.019555 6.460886 5.354695 1.450186 7.506184 6.579744 7.561415 0.000000 3.545681 3.957173 5.016639 5.791288 4.957893 7.062214 5.579812 2.654908 7.978607 6.704703 7.826682 1.204731 0.000000 2.182282 1.122689 2.184757 2.691677 2.173824 3.815137 2.886518 2.668732 4.783254 4.082169 4.896094 2.738469 3.316098 0.000000 2.750859 2.184153 1.110143 2.165768 2.734861 2.641972 3.424756 4.205671 4.028325 4.578256 4.821800 4.986283 5.829386 3.101948 0.000000 2.641694 2.197125 1.109343 2.145522 3.498277 3.314083 2.729625 3.940680 4.485806 4.073885 4.792450 4.232878 4.801462 2.601411 1.760278 0.000000 2.794485 2.187471 3.503720 4.039672 1.094828 4.477994 4.742590 2.915183 5.466392 5.683504 6.003362 3.756394 4.688132 2.485498 3.777578 4.353810 0.000000 2.662206 2.184627 2.859633 3.610045 1.097486 3.778411 4.739112 3.482757 4.986132 5.745709 5.853345 4.624467 5.680244 3.097776 2.605982 3.800580 1.763596 0.000000 3.429701 2.181101 2.746925 2.739241 1.096171 2.826567 3.616137 4.144247 3.743790 4.368238 4.425559 4.845243 5.648108 2.559351 2.984310 3.809894 1.769647 1.773700 0.000000 1.026412 2.097561 2.521550 3.935006 3.342677 5.024398 4.513631 2.070072 6.304213 5.905566 6.679072 2.667302 3.554833 2.625051 2.824814 2.244773 3.780376 3.508113 4.197479 0.000000 4.767138 3.638725 2.731559 2.163647 3.394486 1.088174 3.413271 6.032486 2.156728 3.884521 3.408602 6.739058 7.487872 4.241044 2.406437 3.613790 4.418969 3.350833 2.811481 5.076490 0.000000 4.258193 3.200433 2.726083 2.164343 4.277476 3.412810 1.087855 5.028403 3.884049 2.155787 3.408280 4.707908 4.767567 2.629981 3.773034 2.601811 4.886244 5.078367 4.118239 4.135250 4.314970 0.000000 2.134619 2.707181 4.193532 5.195898 2.778102 6.031840 5.705926 1.119674 7.154403 6.881467 7.531366 2.114720 3.217990 2.849975 4.544549 4.582646 2.202020 3.148441 3.758709 2.986527 6.031314 5.438474 0.000000 2.109561 3.433336 4.577459 5.878767 3.984366 6.843821 6.415811 1.121100 8.094636 7.736122 8.490517 2.114088 3.215299 3.746063 4.792239 4.605042 3.755239 4.077800 5.049468 2.443429 6.786435 5.996745 1.785494 0.000000 6.882203 5.522928 4.677708 3.412409 5.244205 2.156649 3.884994 8.003357 1.088793 3.406320 2.158696 8.446551 8.975032 5.724746 4.711926 5.411180 6.081692 5.479231 4.313984 7.176941 2.480350 4.972842 7.916146 8.901231 0.000000 6.539816 5.244020 4.674532 3.413028 5.851693 3.885137 2.156315 7.276636 3.406019 1.088781 2.158965 6.936901 6.874624 4.659591 5.534619 4.796859 6.426352 6.673497 5.256248 6.546094 4.973302 2.479965 7.473342 8.314848 4.306002 0.000000 7.580353 6.139161 5.396975 3.893864 6.237671 3.409797 3.409362 8.509779 2.159737 2.160011 1.087444 8.531257 8.731220 5.889800 5.888575 5.858019 6.922570 6.835635 5.339075 7.754378 4.306008 4.305352 8.513429 9.532490 2.487695 2.487405 0.000000 4.518109 4.809717 5.757268 6.386658 5.841940 7.694751 5.967035 3.687521 8.503013 6.981814 8.193372 2.237340 1.032617 4.040524 6.644455 5.459849 5.571228 6.627028 6.438635 4.438596 8.219591 5.056790 4.207425 4.203925 9.529957 6.992511 9.031894 0.000000 1.6295905 0.3812252 0.3350916 -9.90035 -9.90003 -9.89889 -9.89774 -9.89747 -9.89635 -9.89516 -9.87247 -0.83043 -0.78288 -0.72325 -0.69372 -0.67604 -0.66449 -0.62308 -0.60857 -0.54738 -0.53388 -0.51187 -0.48753 -0.46204 -0.44556 -0.42446 -0.41989 -0.41047 -0.39722 -0.38298 -0.37293 -0.36676 -0.35278 -0.34042 -0.32464 -0.31665 -0.30598 -0.29818 -0.29329 -0.28573 -0.24916 -0.24019 -0.22578 -0.21677 -0.17808 -0.03371 -0.03118 0.00294 0.01560 0.08104 0.09395 0.09568 0.09974 0.11256 0.11414 0.11894 0.12548 0.13739 0.13904 0.14528 0.15175 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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 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 -13.98489 -9.94518 -9.92785 -9.90821 -9.90692 -9.90035 -9.90003 -9.89889 -9.89774 -9.89747 -9.89635 -9.89516 -9.87247 -0.83043 -0.78288 -0.72325 -0.69372 -0.67604 -0.66449 -0.62308 -0.60857 -0.54738 -0.53388 -0.51187 -0.48753 -0.46204 -0.44556 -0.42446 -0.41989 -0.41047 -0.39722 -0.38298 -0.37293 -0.36676 -0.35278 -0.34042 -0.32464 -0.31665 -0.30598 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4.616983 7.212617 5.892517 2.724731 8.149719 7.003672 8.061836 1.235030 0.000000 2.163011 1.117486 2.177411 2.753635 2.168350 3.923953 2.939413 2.810204 4.917067 4.170077 5.021941 2.789655 3.289076 0.000000 2.696185 2.171363 1.105997 2.176011 2.766856 2.673009 3.457788 4.124068 4.079753 4.632065 4.884457 5.039401 5.945816 3.081610 0.000000 2.593618 2.172769 1.110664 2.159641 3.503265 3.346905 2.768410 3.984608 4.541816 4.131629 4.859737 4.477330 5.143043 2.536208 1.781611 0.000000 2.821224 2.202435 3.534680 4.106596 1.104746 4.615422 4.767567 2.833935 5.608228 5.732855 6.106248 3.341042 4.133101 2.499634 3.805645 4.352926 0.000000 2.707020 2.182815 2.851749 3.586925 1.105441 3.788619 4.701043 3.368234 4.990025 5.713978 5.840147 4.390963 5.394415 3.091549 2.600853 3.804273 1.794034 0.000000 3.448297 2.183574 2.779388 2.771218 1.103672 2.969690 3.558246 4.104320 3.860332 4.329253 4.461289 4.594173 5.272366 2.523850 3.064005 3.815741 1.779958 1.797418 0.000000 1.030812 2.087483 2.550348 3.973250 3.387972 5.098681 4.546235 2.079111 6.389084 5.954775 6.754601 2.811257 3.745664 2.537662 2.869077 2.233509 3.793698 3.611040 4.229902 0.000000 4.806160 3.733818 2.762574 2.176066 3.542665 1.097033 3.432076 6.063973 2.178209 3.916908 3.442535 6.821922 7.585146 4.353377 2.426417 3.637356 4.598147 3.400519 3.046697 5.161957 0.000000 4.289936 3.222441 2.753313 2.179438 4.245502 3.433038 1.097589 5.256114 3.917619 2.176015 3.442323 5.058429 5.173254 2.634382 3.802934 2.632956 4.870611 5.038475 4.018965 4.143833 4.340378 0.000000 2.115910 2.815756 4.227760 5.360036 2.757045 6.150161 6.012023 1.104853 7.349256 7.232040 7.831049 2.124890 3.267690 3.195139 4.388176 4.624130 2.244690 2.932526 3.800343 2.974227 6.045064 5.795656 0.000000 2.104888 3.450965 4.552376 5.921848 4.034297 6.899054 6.512596 1.106265 8.189265 7.863877 8.618225 2.125149 3.263692 3.811462 4.689527 4.540924 3.830061 4.121227 5.101566 2.370776 6.812259 6.099834 1.769139 0.000000 6.950667 5.636767 4.737469 3.453934 5.364987 2.178265 3.916145 8.117591 1.096104 3.438530 2.179522 8.588334 9.111434 5.873254 4.765819 5.470045 6.254372 5.499534 4.478209 7.272979 2.504926 5.013702 8.075205 8.993416 0.000000 6.600784 5.308197 4.730182 3.454568 5.849927 3.916002 2.177190 7.528842 3.437934 1.096135 2.179966 7.261031 7.221145 4.736220 5.593088 4.858223 6.453417 6.636559 5.186075 6.586079 5.013027 2.502526 7.886064 8.462469 4.346440 0.000000 7.661157 6.245148 5.469781 3.949256 6.302583 3.444739 3.444094 8.718323 2.181958 2.182835 1.095851 8.774556 8.969416 6.027425 5.960613 5.934596 7.033918 6.826828 5.379533 7.836654 4.348854 4.347761 8.842420 9.678281 2.514313 2.514151 0.000000 4.607826 4.787051 5.996652 6.637161 5.481439 7.873192 6.315670 3.799649 8.692135 7.305874 8.444050 2.309976 1.074979 3.999757 6.825305 5.882231 4.973294 6.337403 6.013156 4.678697 8.348526 5.511892 4.302633 4.297073 9.680302 7.367250 9.279658 0.000000 1.7007020 0.3586920 0.3247266 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5464 LenP2D= 18578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.965959316341 -520.058490325583 -0.092531009242 -520.204806770881 -0.146316445298 -520.203559494106 0.001247276775 -520.210157372495 -0.006597878389 -520.211762671912 -0.001605299417 -520.211795448736 -0.000032776824 -520.211797601288 -0.000002152552 -520.211979719148 -0.000182117861 -520.211979800986 -0.000000081838 -520.211979867298 -0.000000066312 -520.211979926239 -0.000000058942 -520.211979931066 -0.000000004827 -520.211979931164 -0.000000000098 -520.211979931198 -0.000000000034 -520.211979931226 -0.000000000028 -520.211979931 16 5.178807243046e+02 -2.651510494732e+03 8.915105175038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65540507e-02 2.02118387e-01 1.36638634e-02 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 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 1 1 -0.005505811 0.001390517 0.009327814 0.008048240 -0.002530365 -0.007042532 0.004872994 -0.003606284 -0.005920416 0.005931126 -0.003675333 -0.007935256 -0.002517920 -0.001038035 0.002431618 -0.000352997 -0.003431259 -0.000500285 0.002252819 0.002529119 0.000646558 0.006371147 -0.028095594 -0.005814103 -0.008586645 -0.007386671 0.001620666 -0.001036206 0.010524620 0.003298659 -0.008779539 0.002580828 0.003444137 -0.003610414 -0.038138058 -0.005401744 0.002845365 0.024287057 0.004898379 -0.000074826 -0.002400178 -0.003702182 0.000828771 0.000185165 0.003616351 0.002822462 0.002474001 0.002449815 0.003539821 0.000369714 0.006060040 0.001162263 -0.002284351 -0.005240011 -0.004431193 0.001695992 0.003264581 0.000101395 0.002507871 -0.004139299 0.001540666 -0.004919614 -0.002224621 0.004848100 0.003688338 -0.001304592 0.000400450 0.004105186 -0.007809336 -0.005089413 0.003740358 0.004849591 -0.003969444 -0.003177010 0.000487490 -0.001008292 0.004827949 0.001329045 -0.005158034 0.001660160 0.001908075 0.004555114 0.034115879 0.007401556 0.038138058 0.008108100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.220111364656 -520.220122712206 -0.000011347549 -520.220122411241 0.000000300965 -520.220122823448 -0.000000412208 -520.220122835264 -0.000000011816 -520.220122839818 -0.000000004554 -520.220122839959 -0.000000000141 -520.220122839968 -0.000000000009 -520.220122839977 -0.000000000009 -520.220122840 9 5.173305649505e+02 -2.636080360317e+03 8.841371633916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -13.987259 -9.947732 -9.928569 -9.912735 -9.911733 -9.904501 -9.904326 -9.903403 -9.902628 -9.901791 -9.901652 -9.898037 -9.876956 -0.831381 -0.774986 -0.718475 -0.686797 -0.671054 -0.661966 -0.622919 -0.606019 -0.544182 -0.532387 -0.509230 -0.479789 -0.457920 -0.447135 -0.422421 -0.417755 -0.409158 -0.396820 -0.384212 -0.369831 -0.365048 -0.351537 -0.339072 -0.321428 -0.319293 -0.304933 -0.297071 -0.293500 -0.287466 -0.243295 -0.236225 -0.223560 -0.215550 -0.179327 -0.036632 -0.034308 -0.001256 0.010667 0.074784 0.092036 0.094895 0.098089 0.099428 0.114888 0.117169 0.125616 0.134880 0.139742 0.142835 0.148691 0.151883 0.162088 0.175313 0.178527 0.185468 0.192634 0.202943 0.207852 0.215682 0.221144 0.226111 0.233517 0.248694 0.261454 0.268781 0.272509 0.283922 0.287480 0.298415 0.305987 0.314891 0.331613 0.335522 0.341509 0.350846 0.356913 0.368037 0.373080 0.381164 0.397063 0.405395 0.409369 0.416642 0.428517 0.433636 0.442695 0.449966 0.460982 0.468635 0.491756 0.497193 0.508197 0.512075 0.537433 0.559731 0.578836 0.590025 0.615349 0.634567 0.650104 0.666022 0.681826 0.726596 0.749088 0.784055 0.801532 0.839690 0.883498 0.898426 0.912882 0.923212 0.936216 0.944251 0.962483 0.976936 1.017624 1.019245 1.048298 1.068481 1.090456 1.103540 1.114727 1.124305 1.157086 1.167108 1.215561 1.243793 1.266134 1.298851 1.341689 1.353353 1.365865 1.491962 1.516224 22.318929 22.365563 22.521774 22.555826 22.563500 22.613613 22.641366 22.660399 22.676136 22.688422 22.756002 22.779772 31.507888 22.048898 15.958598 15.960439 15.955844 15.953369 15.955970 15.955856 15.956352 15.956085 15.954747 15.955154 15.956142 15.956328 1.717659 1.481324 1.479242 1.709629 1.602371 1.631538 1.459690 1.575999 1.420254 1.510456 1.359951 1.291176 0.998685 1.122897 1.353981 1.117579 1.230689 1.288214 1.199370 1.185090 1.105461 1.293583 1.172347 1.017414 1.223869 1.242794 1.267366 1.366337 1.337463 1.187388 1.144685 1.132196 1.204845 1.709955 1.371894 1.415149 1.396792 1.281071 1.235174 1.391320 1.222194 1.442743 1.130452 1.209312 1.189509 1.056700 1.097354 1.268575 1.183098 1.366268 1.191109 1.250906 1.132455 1.200423 1.374579 1.241660 1.322579 1.448321 1.155258 0.963191 1.112935 1.454638 1.203382 1.333162 1.265530 1.283553 1.366777 1.393765 1.425277 1.307168 1.533964 1.389935 1.592461 1.704468 2.004539 1.725163 1.703805 1.681806 1.605293 2.065958 1.686037 2.065174 1.860610 1.794844 2.102629 2.099799 2.043516 1.939147 1.882275 2.059084 1.916560 1.776261 1.762406 1.991396 1.952391 1.843172 1.982598 2.453390 2.903429 1.919081 1.877780 2.109491 2.533840 2.528180 2.504036 2.333865 3.529181 2.671389 2.983564 2.908929 2.988048 2.931986 3.009811 3.115563 2.832354 3.068576 3.009869 2.996376 2.670785 2.719992 2.647556 2.726761 2.616540 2.549947 2.623532 2.743545 2.720224 2.875259 2.806110 3.093065 3.031650 2.747365 2.998818 3.409797 57.402439 57.379723 57.413536 57.406399 57.405748 57.387554 57.394838 57.380352 57.394537 57.393231 57.438660 57.381925 80.072454 5.173305649505D+02 PT1418.400S 2017-10-10T06:55:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15941 0.83094 0.83729 0.77422 0.88556 1.19832 0.94476 0.06929 0.43789 0.16112 1.17442 0.81414 0.73395 0.55585 0.78781 0.91727 0.86198 -0.00086 0.16840 0.02710 1.17427 0.81411 0.72140 0.70468 0.86464 0.93185 0.87915 0.10955 0.25731 0.14934 1.17442 0.81399 0.75665 0.39438 0.89068 0.91052 0.77182 -0.11887 -0.24602 0.15363 1.17424 0.81431 0.72530 0.68790 0.92529 0.88948 0.89853 0.23383 0.17697 0.18659 1.17440 0.81405 0.75287 0.55049 0.89972 0.92730 0.78196 0.07240 0.21147 0.24179 1.17439 0.81404 0.75139 0.55229 0.91036 0.91796 0.78348 0.14924 0.11401 0.22725 1.17428 0.81426 0.73252 0.67154 0.86521 0.88244 0.91322 0.11946 0.14019 0.20708 1.17442 0.81415 0.75554 0.52007 0.90945 0.92007 0.77251 0.10474 0.03947 0.21864 1.17442 0.81414 0.75535 0.52303 0.89718 0.93219 0.77343 -0.00093 0.13938 0.22492 1.17442 0.81418 0.75468 0.53363 0.91544 0.90750 0.77989 0.13574 -0.00721 0.23471 1.17464 0.81400 0.76481 0.28939 0.78945 0.91545 0.80786 0.17440 -0.05781 0.12140 1.17454 0.81414 0.73982 0.55485 0.78779 0.93840 0.82638 0.25021 0.17368 0.23902 0.51493 0.25723 0.51170 0.25766 0.51228 0.29206 0.51284 0.26840 0.50804 0.27375 0.50918 0.25114 0.50678 0.23666 0.51638 0.24866 0.51619 0.25182 0.51048 0.24208 0.50913 0.24621 0.51623 0.25974 0.51634 0.26018 0.51601 0.25666 0.49913 0.22467 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 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 H H -0.298807 -0.040059 -0.606292 0.498796 -0.712440 -0.426458 -0.394410 -0.520182 -0.229063 -0.233115 -0.242963 0.206401 -0.498829 0.227840 0.230644 0.195653 0.218752 0.218213 0.239679 0.256561 0.234963 0.231993 0.247434 0.244662 0.224027 0.223472 0.227324 0.276207 0.00000 -2.09096943e-02 1.75383685e-01 -4.33011362e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0531 0.4458 -0.1101 0.4622 -75.8831 -72.5625 -80.4634 1.4025 -3.3219 0.7539 0.4199 3.7405 -4.1604 1.4025 -3.3219 0.7539 -29.6376 12.2263 -17.8804 -0.5971 -5.6541 5.2491 13.3970 1.2020 7.3889 -2.0947 -3596.6535 -621.7002 -362.3369 3.7231 -227.7977 81.8242 -10.8975 -131.6169 -47.6430 -645.5269 -700.2999 -166.9786 23.1295 1.2376 30.5886 0 -520.2201228 3.335E-9 1.123E-5 0.3121782,2.7809659,-3.0931441,1.0427125,-2.4697435,0.560486 C01 [X(C12H15N1)] -0.0209097 0.1753837 -0.0433011 @ 0.000023710 0.000003752 0.000012406 -0.000002078 0.000016815 -0.000039230 0.000021036 -0.000016566 0.000017307 -0.000021412 -0.000009980 0.000014463 -0.000009834 -0.000013186 0.000020497 0.000002016 0.000012418 -0.000011068 0.000000334 -0.000002280 0.000017973 -0.000011732 -0.000000451 -0.000008427 -0.000008786 0.000012838 -0.000001182 0.000000371 -0.000000635 -0.000007279 -0.000000203 -0.000004299 -0.000007598 0.000014020 0.000027979 0.000011343 -0.000001663 -0.000019445 0.000005113 -0.000002525 -0.000002018 0.000015857 -0.000001782 0.000011663 0.000003769 -0.000004197 -0.000014460 -0.000018912 -0.000021230 0.000004423 -0.000000933 -0.000000107 0.000005891 -0.000000639 0.000003371 0.000008879 -0.000014331 -0.000001172 -0.000014001 0.000012263 -0.000000822 0.000007100 0.000001945 -0.000004331 -0.000002336 -0.000002956 0.000005263 -0.000005555 -0.000000858 0.000015809 -0.000005820 -0.000001338 0.000001543 0.000008113 -0.000000969 0.000001241 -0.000004649 -0.000004649 0.000004544 0.000000813 -0.000002781 -0.000001385 -0.000005003 -0.000009783 158.13509999999997 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185859 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4353.inp" -scrdir="/scratch/" chk=000185859-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 000185859 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000133 0.000044 0.073586 0.023453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.741706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.3925193761 160 372 160 47 47 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 28 28 28 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 0 158.13509999999997 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490917 0.000000 2.451714 1.557987 0.000000 3.832954 2.575653 1.520634 0.000000 2.493746 1.540942 2.566686 3.139464 0.000000 4.823227 3.569731 2.560453 1.418352 3.601849 0.000000 4.540363 3.276293 2.553975 1.420237 4.003850 2.437199 0.000000 1.482230 2.533472 3.838715 5.083650 3.076364 6.066571 5.625849 0.000000 6.123785 4.776327 3.862681 2.464916 4.705250 1.414115 2.820059 7.297230 0.000000 5.901331 4.559003 3.856975 2.464888 5.018903 2.819883 1.412373 6.932489 2.443370 0.000000 6.584237 5.185378 4.373934 2.853407 5.319625 2.450409 2.450208 7.678106 1.413691 1.414917 0.000000 2.512419 3.096425 4.455963 5.462970 3.766018 6.600138 5.637169 1.490314 7.677010 6.862882 7.795684 0.000000 3.597782 3.918961 5.205083 6.004561 4.616984 7.212617 5.892516 2.724731 8.149719 7.003672 8.061836 1.235029 0.000000 2.163011 1.117486 2.177411 2.753635 2.168351 3.923953 2.939412 2.810204 4.917067 4.170076 5.021940 2.789655 3.289077 0.000000 2.696186 2.171364 1.105997 2.176011 2.766857 2.673009 3.457788 4.124068 4.079753 4.632065 4.884457 5.039401 5.945816 3.081610 0.000000 2.593618 2.172769 1.110665 2.159642 3.503266 3.346905 2.768411 3.984608 4.541815 4.131629 4.859737 4.477330 5.143043 2.536208 1.781611 0.000000 2.821223 2.202434 3.534680 4.106596 1.104746 4.615421 4.767567 2.833935 5.608228 5.732854 6.106247 3.341042 4.133101 2.499634 3.805645 4.352926 0.000000 2.707020 2.182815 2.851748 3.586925 1.105440 3.788619 4.701043 3.368233 4.990026 5.713977 5.840147 4.390963 5.394414 3.091550 2.600853 3.804273 1.794034 0.000000 3.448296 2.183574 2.779388 2.771218 1.103672 2.969690 3.558245 4.104321 3.860332 4.329252 4.461288 4.594173 5.272366 2.523850 3.064004 3.815741 1.779958 1.797419 0.000000 1.030812 2.087484 2.550348 3.973251 3.387973 5.098682 4.546236 2.079111 6.389084 5.954775 6.754602 2.811257 3.745664 2.537663 2.869078 2.233510 3.793698 3.611039 4.229902 0.000000 4.806160 3.733818 2.762574 2.176066 3.542665 1.097032 3.432076 6.063972 2.178208 3.916908 3.442535 6.821921 7.585145 4.353377 2.426417 3.637356 4.598146 3.400519 3.046696 5.161957 0.000000 4.289935 3.222440 2.753313 2.179438 4.245503 3.433038 1.097588 5.256114 3.917618 2.176015 3.442323 5.058429 5.173254 2.634381 3.802934 2.632956 4.870611 5.038475 4.018965 4.143833 4.340377 0.000000 2.115911 2.815757 4.227760 5.360036 2.757045 6.150162 6.012023 1.104853 7.349256 7.232039 7.831049 2.124890 3.267690 3.195139 4.388176 4.624130 2.244690 2.932526 3.800343 2.974227 6.045064 5.795656 0.000000 2.104889 3.450966 4.552376 5.921849 4.034298 6.899055 6.512596 1.106266 8.189265 7.863877 8.618226 2.125150 3.263692 3.811463 4.689527 4.540925 3.830061 4.121227 5.101567 2.370776 6.812259 6.099835 1.769140 0.000000 6.950667 5.636767 4.737469 3.453934 5.364987 2.178265 3.916145 8.117591 1.096104 3.438530 2.179521 8.588334 9.111434 5.873253 4.765819 5.470046 6.254372 5.499535 4.478209 7.272979 2.504926 5.013701 8.075205 8.993416 0.000000 6.600784 5.308197 4.730182 3.454568 5.849928 3.916003 2.177190 7.528843 3.437934 1.096135 2.179966 7.261031 7.221145 4.736220 5.593088 4.858224 6.453417 6.636560 5.186075 6.586079 5.013027 2.502526 7.886065 8.462470 4.346440 0.000000 7.661156 6.245147 5.469780 3.949255 6.302583 3.444738 3.444094 8.718322 2.181957 2.182835 1.095851 8.774555 8.969416 6.027424 5.960613 5.934595 7.033918 6.826828 5.379532 7.836654 4.348853 4.347761 8.842420 9.678281 2.514312 2.514151 0.000000 4.607825 4.787051 5.996652 6.637161 5.481439 7.873192 6.315669 3.799648 8.692135 7.305873 8.444050 2.309975 1.074979 3.999757 6.825305 5.882231 4.973293 6.337402 6.013157 4.678697 8.348526 5.511892 4.302632 4.297072 9.680302 7.367250 9.279657 0.000000 C12H15N 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 0 158.13509999999997 AuxInfo=1/0/N:13,5,12,11,9,10,6,7,8,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,12.3/rA:28NCCC3CC3C3CC3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s8;s12;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7007020 0.3586920 0.3247266 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= 5886 NPrTT= 29721 LenC2= 5464 LenP2D= 18578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.990910184874 -520.075904705940 -0.084994521066 -520.212878931571 -0.136974225631 -520.210412865974 0.002466065597 -520.217920324895 -0.007507458921 -520.220049089232 -0.002128764337 -520.220082679618 -0.000033590386 -520.220084691169 -0.000002011551 -520.220108486506 -0.000023795337 -520.220108531773 -0.000000045267 -520.220108592447 -0.000000060674 -520.220108644887 -0.000000052441 -520.220108648286 -0.000000003399 -520.220108648380 -0.000000000094 -520.220108648401 -0.000000000020 -520.220108648407 -0.000000000007 -520.220108648 16 5.173307020265e+02 -2.636080669227e+03 8.841373391759e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048460. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.10D-15 1.15D-09 XBig12= 2.63D+02 8.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 8.93D+01 2.28D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 8.99D-01 1.85D-01. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.59D-04 2.06D-03. 44 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 2.63D-08 2.06D-05. 3 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 1.04D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 3.49D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.918 2.339 141.316 -13.953 1.221 86.395 240.816 5.098 295.257 -37.964 5.520 143.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1204.800S 2017-10-10T07:00:31.000+02:00 -13.98726 -9.94773 -9.92857 -9.91272 -9.91173 -9.90450 -9.90432 -9.90339 -9.90263 -9.90178 -9.90165 -9.89803 -9.87697 -0.83138 -0.77498 -0.71847 -0.68680 -0.67105 -0.66197 -0.62292 -0.60602 -0.54418 -0.53239 -0.50923 -0.47979 -0.45792 -0.44714 -0.42242 -0.41775 -0.40915 -0.39682 -0.38421 -0.36983 -0.36504 -0.35154 -0.33907 -0.32142 -0.31929 -0.30493 -0.29707 -0.29350 -0.28747 -0.24329 -0.23622 -0.22356 -0.21555 -0.17932 -0.03663 -0.03430 -0.00126 0.01068 0.07478 0.09204 0.09491 0.09809 0.09943 0.11490 0.11717 0.12562 0.13489 0.13974 0.14283 0.14870 0.15188 0.16209 0.17532 0.17852 0.18546 0.19263 0.20295 0.20786 0.21569 0.22115 0.22611 0.23352 0.24870 0.26146 0.26879 0.27251 0.28396 0.28751 0.29846 0.30600 0.31489 0.33161 0.33550 0.34149 0.35085 0.35691 0.36803 0.37309 0.38115 0.39705 0.40553 0.40941 0.41668 0.42851 0.43366 0.44270 0.44997 0.46101 0.46862 0.49174 0.49718 0.50819 0.51212 0.53748 0.55975 0.57884 0.59001 0.61536 0.63457 0.65010 0.66598 0.68179 0.72663 0.74908 0.78407 0.80153 0.83969 0.88352 0.89843 0.91288 0.92321 0.93621 0.94426 0.96247 0.97693 1.01763 1.01923 1.04829 1.06848 1.09049 1.10357 1.11472 1.12430 1.15710 1.16710 1.21556 1.24381 1.26613 1.29886 1.34169 1.35335 1.36589 1.49196 1.51623 22.31894 22.36557 22.52178 22.55583 22.56350 22.61362 22.64137 22.66039 22.67614 22.68843 22.75601 22.77978 31.50789 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 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 H H -0.298830 -0.040054 -0.606376 0.499136 -0.712463 -0.426597 -0.394511 -0.520211 -0.229105 -0.233088 -0.242981 0.206455 -0.498852 0.227829 0.230642 0.195650 0.218771 0.218236 0.239664 0.256567 0.234958 0.232017 0.247446 0.244661 0.224046 0.223458 0.227329 0.276203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.042263 0.187775 -0.180084 0.499136 -0.035791 -0.191638 -0.162494 -0.028105 -0.005059 -0.009630 -0.015652 0.206455 -0.222649 0.00000 -2.81906706e-02 1.58775019e-01 -8.39067201e-02 1.58918008e+02 2.33860590e+00 1.41316432e+02 -1.39526665e+01 1.22145618e+00 8.63946202e+01 -13.4144 -3.7606 -0.0005 -0.0002 0.0002 5.8150 23.7903 34.1055 49.6389 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 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 23.2175 34.0443 49.5864 70.7256 96.2537 173.9558 220.8392 228.9572 257.1879 281.8178 335.9414 349.4597 403.9000 405.8243 445.9334 500.0241 569.4371 593.9506 617.7403 630.5575 652.3715 674.4934 704.9730 751.6535 808.7222 830.7367 853.0556 882.4274 888.6343 909.9669 922.7559 974.7195 979.9312 990.1491 993.6328 1026.8148 1036.5160 1059.4498 1102.3995 1132.4420 1148.8698 1171.5690 1187.4314 1211.9616 1222.7611 1249.3580 1289.0726 1322.3882 1327.2150 1338.8341 1349.3746 1377.7515 1382.0204 1439.1243 1444.9179 1464.8009 1472.3033 1472.7866 1483.8741 1484.7002 1592.3437 1614.4120 2118.5955 2883.2472 2962.9594 2983.5307 2998.8423 3042.2348 3049.4969 3079.0179 3089.9886 3113.5612 3117.6085 3131.8762 3143.0540 3161.7776 3420.3872 3422.6424 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