Gaussian 09 GINC-KIMIK2033 CBGUSER 000026702 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13805.inp" -scrdir="/scratch/" chk=000026702.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026702 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 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 2 6 16 3 4 7 5 14 15 17 18 19 20 21 22 8 9 13 10 23 11 24 12 25 12 26 27 28 1.4521 1.3811 1.0171 1.5449 1.5353 1.477 1.5273 1.0984 1.0961 1.0955 1.0964 1.0978 1.0938 1.0935 1.0955 1.4099 1.4099 1.2009 1.3949 1.088 1.3949 1.0863 1.3948 1.086 1.395 1.0861 1.0861 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 17 17 18 3 3 3 20 20 21 1 1 8 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 16 16 3 4 7 4 7 7 5 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 123.4302 115.5004 113.9075 109.6888 107.7012 109.7104 109.4168 111.0673 109.1888 114.8688 110.088 111.3937 108.3847 105.3472 106.3125 112.3804 111.3714 111.0855 108.1491 106.5392 107.0398 112.0613 111.7675 109.5852 108.7113 107.3632 107.1378 121.0346 121.0416 117.9238 121.0332 119.9356 119.0312 121.0415 120.8389 118.1139 120.0051 120.0062 119.9887 119.9948 120.0297 119.9752 120.0016 119.9993 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 7 2 7 7 13 7 13 13 28 13 28 9 26 9 26 -1 -1 -2 -2 180.1451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9677 180.1809 179.9831 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 6 6 6 16 16 16 2 2 16 16 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 2 2 2 14 14 14 15 15 15 1 1 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 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 3 3 3 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 4 7 3 4 7 8 9 8 9 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 32.268 151.2697 -89.9906 -116.2586 2.743 121.4827 -120.0895 59.9246 28.8819 -151.1041 -179.439 57.9003 -59.7759 62.6216 -60.0391 -177.7154 -57.9921 179.3472 61.671 174.3727 -64.1022 55.1162 -66.452 55.0731 174.2915 55.2994 176.8245 -63.9572 58.8288 -63.4846 177.905 -177.5993 60.0873 -58.5231 -64.137 173.5496 54.9391 -179.9887 0.1035 -0.0023 -179.9101 179.9962 0.8832 0.0098 -179.1032 -0.0108 -179.9799 179.8978 -0.0713 -0.0041 -179.8142 179.1324 -0.6777 0.0167 179.9725 179.9857 -0.0584 -0.0093 -179.9652 179.8009 -0.155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5593 LenP2D= 19309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.34D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00222 0.00340 0.00430 0.00461 0.01864 0.01963 0.02014 0.02055 0.02141 0.02155 0.02157 0.02158 0.02203 0.02934 0.03220 0.03366 0.03702 0.04791 0.05395 0.05484 0.05593 0.05633 0.05790 0.07027 0.07713 0.08476 0.08497 0.08948 0.12660 0.15225 0.15759 0.15983 0.15992 0.15998 0.16000 0.16001 0.16007 0.16030 0.16041 0.16086 0.16411 0.18974 0.20979 0.21857 0.22007 0.22322 0.22766 0.24103 0.27711 0.28606 0.29988 0.31819 0.33786 0.33912 0.34076 0.34191 0.34231 0.34377 0.34498 0.34723 0.34960 0.35191 0.35266 0.35280 0.35385 0.35453 0.38080 0.41013 0.41384 0.42206 0.44803 0.44953 0.45640 0.46356 0.47722 0.49090 1.05357 RFO step: Lambda=-3.53900226D-08. 1 2 3 0.00127708 0.00000179 0.00000000 0.00000461 0.00000432 0.00000432 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 D61 2.80354 2.65260 1.92793 2.96997 2.94143 2.82244 2.91415 2.09242 2.08692 2.08007 2.09013 2.08730 2.08751 2.08837 2.08840 2.69955 2.69536 2.32996 2.66004 2.07550 2.66715 2.06527 2.67571 2.07188 2.67062 2.07218 2.06895 2.03064 2.23974 2.01253 2.02906 1.91982 1.85549 1.94456 1.91899 1.93854 1.88425 2.01187 1.85699 1.89377 1.92716 1.90924 1.85814 1.93216 1.91619 1.92903 1.89485 1.88320 1.90770 1.93935 1.95806 1.92125 1.88465 1.88293 1.87480 2.06171 2.15873 2.06274 2.11088 2.08203 2.09027 2.09755 2.10302 2.08200 2.10646 2.08111 2.09561 2.11885 2.07304 2.09126 2.06984 2.10600 2.10733 3.16978 3.12441 3.15220 3.15367 1.13804 -3.06819 -1.01954 -2.07218 0.00477 2.05343 -3.05563 0.09172 0.15514 -2.98070 -3.08974 1.05094 -0.94233 1.15582 -0.98669 -2.97996 -0.92866 -3.07116 1.21875 3.11588 -1.07549 1.03030 -1.08980 1.00200 3.10780 1.02751 3.11932 -1.05807 1.00683 -1.10489 3.09163 3.11147 0.99975 -1.08691 -1.13234 3.03913 0.95246 3.14084 0.00367 -0.00619 3.13983 -3.13668 0.04294 0.01067 -3.09289 -0.00375 3.14143 3.13340 -0.00460 -0.00542 -3.13754 3.09860 -0.03352 0.00912 -3.13865 -3.13610 -0.00068 -0.00457 -3.13998 3.12746 -0.00795 -0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00014 0.00003 0.00006 0.00009 -0.00007 -0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00003 0.00001 0.00003 0.00007 0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00009 -0.00010 0.00001 0.00011 0.00000 -0.00001 -0.00009 -0.00004 0.00002 -0.00014 -0.00001 0.00006 0.00000 0.00007 0.00003 0.00002 0.00008 -0.00014 0.00012 -0.00009 0.00001 0.00001 0.00006 0.00011 0.00002 -0.00016 -0.00006 0.00002 0.00005 -0.00008 0.00005 -0.00004 0.00000 0.00003 -0.00008 0.00004 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00012 -0.00003 -0.00002 -0.00060 -0.00065 -0.00063 0.00098 0.00094 0.00096 0.00080 0.00109 -0.00079 -0.00050 -0.00137 -0.00128 -0.00134 -0.00139 -0.00129 -0.00135 -0.00133 -0.00123 -0.00129 -0.00085 -0.00063 -0.00066 -0.00077 -0.00055 -0.00058 -0.00085 -0.00064 -0.00067 -0.00090 -0.00098 -0.00102 -0.00101 -0.00109 -0.00113 -0.00094 -0.00102 -0.00105 0.00030 0.00036 0.00002 0.00008 -0.00024 -0.00013 0.00005 0.00016 -0.00008 -0.00010 -0.00015 -0.00016 -0.00006 -0.00011 -0.00017 -0.00022 0.00007 0.00003 0.00009 0.00005 0.00000 0.00004 0.00005 0.00009 -0.00006 -0.00008 -0.00004 -0.00002 -0.00011 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00014 0.00005 0.00004 0.00006 -0.00001 0.00001 -0.00004 -0.00008 0.00006 -0.00012 0.00000 0.00001 0.00005 0.00002 0.00006 -0.00009 0.00000 0.00000 0.00008 0.00001 0.00002 -0.00006 -0.00004 0.00000 0.00010 -0.00003 0.00004 0.00010 -0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00019 -0.00016 0.00001 -0.00011 0.00008 0.00006 0.00013 -0.00070 -0.00072 -0.00065 -0.00037 -0.00065 0.00042 0.00014 -0.00024 -0.00022 -0.00030 -0.00024 -0.00022 -0.00030 -0.00024 -0.00022 -0.00029 -0.00038 -0.00035 -0.00033 -0.00034 -0.00030 -0.00028 -0.00042 -0.00038 -0.00037 -0.00126 -0.00131 -0.00134 -0.00131 -0.00136 -0.00139 -0.00119 -0.00125 -0.00127 -0.00024 -0.00027 0.00002 -0.00001 0.00024 0.00005 -0.00004 -0.00023 0.00005 0.00004 0.00008 0.00007 -0.00002 0.00002 0.00017 0.00021 -0.00011 -0.00002 -0.00010 -0.00002 0.00009 0.00001 0.00005 -0.00003 -0.00010 -0.00022 0.00000 0.00004 -0.00002 -0.00004 -0.00011 0.00000 0.00001 -0.00002 -0.00003 0.00009 0.00005 0.00001 0.00004 0.00009 0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00005 0.00003 0.00001 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00009 0.00017 -0.00001 0.00000 -0.00013 -0.00012 0.00008 -0.00026 -0.00001 0.00007 0.00005 0.00008 0.00009 -0.00007 0.00008 -0.00015 0.00020 -0.00008 0.00002 -0.00005 0.00002 0.00011 0.00012 -0.00019 -0.00002 0.00012 -0.00006 -0.00006 0.00005 -0.00004 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00003 -0.00003 0.00007 -0.00004 -0.00019 -0.00004 -0.00002 -0.00013 -0.00052 -0.00059 -0.00049 0.00028 0.00021 0.00031 0.00043 0.00044 -0.00038 -0.00036 -0.00161 -0.00150 -0.00163 -0.00163 -0.00151 -0.00165 -0.00157 -0.00145 -0.00159 -0.00123 -0.00098 -0.00099 -0.00110 -0.00085 -0.00086 -0.00127 -0.00102 -0.00103 -0.00216 -0.00229 -0.00235 -0.00232 -0.00245 -0.00252 -0.00213 -0.00227 -0.00233 0.00006 0.00009 0.00004 0.00007 0.00000 -0.00008 0.00001 -0.00007 -0.00003 -0.00006 -0.00006 -0.00009 -0.00009 -0.00010 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00010 0.00006 0.00011 0.00007 2.80343 2.65238 1.92793 2.97000 2.94142 2.82240 2.91405 2.09241 2.08693 2.08005 2.09010 2.08739 2.08756 2.08838 2.08844 2.69964 2.69538 2.32998 2.66002 2.07553 2.66713 2.06532 2.67573 2.07189 2.67066 2.07219 2.06895 2.03065 2.23972 2.01250 2.02915 1.91999 1.85548 1.94456 1.91886 1.93843 1.88434 2.01161 1.85698 1.89384 1.92721 1.90932 1.85823 1.93209 1.91627 1.92889 1.89505 1.88312 1.90773 1.93929 1.95808 1.92135 1.88477 1.88274 1.87478 2.06183 2.15867 2.06267 2.11092 2.08199 2.09027 2.09757 2.10296 2.08204 2.10645 2.08108 2.09565 2.11888 2.07304 2.09123 2.06981 2.10607 2.10729 3.16958 3.12437 3.15218 3.15353 1.13752 -3.06878 -1.02003 -2.07190 0.00499 2.05374 -3.05520 0.09216 0.15477 -2.98106 -3.09135 1.04944 -0.94396 1.15419 -0.98820 -2.98161 -0.93023 -3.07262 1.21716 3.11465 -1.07647 1.02931 -1.09091 1.00115 3.10694 1.02624 3.11829 -1.05911 1.00467 -1.10718 3.08927 3.10915 0.99730 -1.08943 -1.13447 3.03686 0.95013 3.14090 0.00376 -0.00614 3.13990 -3.13668 0.04286 0.01068 -3.09296 -0.00378 3.14138 3.13334 -0.00469 -0.00550 -3.13763 3.09860 -0.03354 0.00908 -3.13865 -3.13611 -0.00065 -0.00447 -3.13992 3.12757 -0.00789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.008085 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244963e-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 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 2 6 16 3 4 7 5 14 15 17 18 19 20 21 22 8 9 13 10 23 11 24 12 25 12 26 27 28 1.4836 1.4037 1.0202 1.5716 1.5565 1.4936 1.5421 1.1073 1.1043 1.1007 1.106 1.1046 1.1047 1.1051 1.1051 1.4285 1.4263 1.233 1.4076 1.0983 1.4114 1.0929 1.4159 1.0964 1.4132 1.0966 1.0948 1.0746 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 1 3 3 4 2 2 2 5 5 14 2 2 2 17 17 18 3 3 3 20 20 21 1 1 8 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 16 16 3 4 7 4 7 7 5 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 128.3274 115.3093 116.2566 109.9977 106.3115 111.4151 109.95 111.0702 107.9598 115.2718 106.3977 108.5052 110.418 109.3912 106.4635 110.7045 109.7895 110.5255 108.567 107.8997 109.3032 111.1163 112.1885 110.0793 107.9823 107.8839 107.4182 118.1273 123.6859 118.186 120.9443 119.2915 119.7638 120.1809 120.494 119.2897 120.6913 119.2386 120.0698 121.401 118.7763 119.8205 118.5928 120.6651 120.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 7 2 7 13 7 13 28 13 9 26 9 -1 -1 -2 181.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0153 180.6078 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 6 6 6 16 16 16 2 2 16 16 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 2 2 2 14 14 14 15 15 15 1 1 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 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 3 3 3 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 4 7 3 4 7 8 9 8 9 5 14 15 5 14 15 5 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 65.205 -175.7944 -58.4151 -118.7271 0.2735 117.6529 -175.0745 5.2551 8.8891 -170.7813 -177.029 60.2144 -53.9917 66.2236 -56.5331 -170.7392 -53.2081 -175.9647 69.8292 178.527 -61.6212 59.032 -62.4411 57.4106 178.0638 58.8719 178.7236 -60.6232 57.6869 -63.3056 177.1372 178.2742 57.2817 -62.2756 -64.8784 174.1292 54.5719 179.9568 0.2102 -0.3544 179.899 -179.7187 2.4605 0.6111 -177.2097 -0.2147 179.9909 179.5307 -0.2637 -0.3103 -179.7677 177.5367 -1.9207 0.5223 -179.8314 -179.685 -0.0388 -0.2616 -179.9075 179.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452147 0.000000 2.450911 1.544862 0.000000 2.412833 1.535331 2.514128 0.000000 3.839476 2.589163 1.527303 3.073799 0.000000 1.381086 2.495178 2.842713 3.688619 4.341046 0.000000 2.395197 1.476989 2.491688 2.455487 3.030368 3.257554 0.000000 2.429586 3.585028 3.654553 4.506503 5.165040 1.409877 4.587741 0.000000 2.429720 3.149288 3.312826 4.591536 4.617039 1.409934 3.360346 2.416083 0.000000 3.705350 4.786603 4.620813 5.837084 6.060010 2.441601 5.645473 1.394942 2.789742 0.000000 3.705450 4.469547 4.355496 5.902934 5.600185 2.441692 4.702742 2.789913 1.394873 2.416048 0.000000 4.200382 5.145228 4.915114 6.429527 6.250182 2.819296 5.692596 2.416061 2.416016 1.394814 1.394975 0.000000 3.450051 2.677927 3.541712 3.495631 3.798441 4.171821 1.200943 5.562329 3.955273 6.511231 5.205843 6.362174 0.000000 2.692459 2.181480 1.098445 2.754304 2.144176 2.958802 3.438734 3.344020 3.727769 4.313261 4.617062 4.865223 4.560460 0.000000 2.725842 2.196238 1.096120 3.481258 2.102450 2.610883 2.781174 3.448758 2.660593 4.144335 3.515664 4.172274 3.652193 1.756253 0.000000 1.017110 2.101187 3.154454 2.419595 4.489054 2.020015 3.132527 2.589981 3.262333 3.960373 4.429389 4.705320 4.172533 3.138766 3.600922 0.000000 3.385304 2.199591 2.837415 1.095506 2.812117 4.603540 2.703055 5.479544 5.346966 6.764346 6.657341 7.273433 3.537888 3.201386 3.848015 3.505311 0.000000 2.714736 2.187765 2.730724 1.096437 3.373257 3.836412 3.419155 4.321416 4.947892 5.656640 6.148485 6.446785 4.528640 2.514256 3.743971 2.471709 1.774994 0.000000 2.639643 2.185244 3.480615 1.097843 4.105296 4.017097 2.752502 4.849254 4.939178 6.219075 6.289417 6.833533 3.612410 3.740004 4.341321 2.381998 1.757878 1.764341 0.000000 4.190299 2.866736 2.187264 3.477553 1.093845 4.712784 2.735136 5.736403 4.732570 6.595937 5.744242 6.599285 3.179807 3.073307 2.485007 4.940358 3.083208 4.049207 4.365547 0.000000 4.212868 2.897297 2.183403 2.795010 1.093549 4.946429 3.453408 5.696237 5.435656 6.718286 6.498718 7.072979 4.244880 2.501450 3.037036 4.661375 2.262855 2.976543 3.825623 1.777586 0.000000 4.606805 3.520529 2.157432 4.059864 1.095506 4.860837 4.011223 5.507731 5.043676 6.218244 5.811099 6.354682 4.725742 2.459727 2.387843 5.271914 3.824950 4.179857 5.124524 1.764045 1.761252 0.000000 2.675676 3.796901 3.934274 4.360128 5.403172 2.168509 5.000863 1.087994 3.408554 2.145371 3.877794 3.395403 6.069878 3.393517 4.000315 2.445723 5.371260 3.944692 4.652857 6.102531 5.744104 5.771927 0.000000 2.690706 3.049892 3.372632 4.536438 4.451710 2.176738 2.771382 3.412702 1.086284 3.875535 2.133943 3.387323 3.097727 4.066169 2.740197 3.619952 5.148731 5.113207 4.836633 4.318425 5.297030 4.977846 4.325456 0.000000 4.581105 5.672712 5.440620 6.583202 6.850515 3.423163 6.640230 2.154207 3.875787 1.086045 3.400162 2.153906 7.551185 4.964440 5.031344 4.675263 7.526565 6.255696 6.960436 7.478780 7.443956 6.929895 2.466077 4.961537 0.000000 4.581504 5.193321 5.038255 6.687681 6.117358 3.423487 5.172110 3.876056 2.154479 3.400138 1.086146 2.153992 5.461175 5.430598 4.094914 5.371749 7.356085 7.033754 7.072314 6.104709 7.090934 6.272719 4.963925 2.450409 4.296861 0.000000 5.286461 6.206128 5.881835 7.501009 7.148403 3.905375 6.711469 3.400265 3.400235 2.154047 2.154190 1.086079 7.321747 5.801792 5.072679 5.773919 8.328393 7.492982 7.919063 7.484442 8.007442 7.147215 4.289507 4.279072 2.480679 2.480668 0.000000 4.447718 3.742760 4.535665 4.485807 4.635765 5.083037 2.265777 6.490036 4.681071 7.357743 5.824806 7.073975 1.064834 5.582570 4.551589 5.153593 4.421689 5.544525 4.507547 3.854194 5.082746 5.502579 7.053222 3.701859 8.419676 5.912386 7.975414 0.000000 1.4128955 0.5045295 0.4743618 -9.89380 -9.89171 -9.89156 -9.89116 -9.89023 -9.88657 -9.88530 -9.87617 -0.86621 -0.77087 -0.73315 -0.67891 -0.67080 -0.66860 -0.64104 -0.59620 -0.54696 -0.54470 -0.52902 -0.48167 -0.46832 -0.44816 -0.42980 -0.42858 -0.39576 -0.39137 -0.38246 -0.36635 -0.35622 -0.35250 -0.34127 -0.32705 -0.31726 -0.30764 -0.30344 -0.29404 -0.28789 -0.25197 -0.23908 -0.23280 -0.21830 -0.16770 -0.02611 -0.01945 0.01601 0.01889 0.07209 0.09244 0.10006 0.10590 0.10987 0.12548 0.12654 0.13397 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0.000000 2.503153 1.571638 0.000000 2.433296 1.556539 2.561685 0.000000 3.906949 2.630112 1.542104 3.172339 0.000000 1.403696 2.598894 3.223469 3.810054 4.667290 0.000000 2.459636 1.493570 2.527568 2.467239 3.035625 3.154145 0.000000 2.429350 3.853113 4.473268 4.807633 5.978798 1.428538 4.493421 0.000000 2.495129 3.116779 3.390635 4.593932 4.607860 1.426322 3.194311 2.449477 0.000000 3.728024 5.058674 5.515200 6.150389 6.980440 2.467821 5.515102 1.407633 2.826504 0.000000 3.767852 4.525071 4.682831 5.985554 5.855239 2.459784 4.526784 2.810928 1.411397 2.432562 0.000000 4.267340 5.348043 5.617045 6.666034 6.942475 2.864912 5.546752 2.453747 2.463281 1.415923 1.413229 0.000000 3.554644 2.726228 3.610287 3.516050 3.805578 4.011390 1.232961 5.304785 3.765784 6.167260 4.916795 6.021279 0.000000 2.705598 2.163008 1.107259 2.718215 2.189861 3.489019 3.447660 4.495094 3.939967 5.588798 5.152103 5.880461 4.608472 0.000000 2.688145 2.188923 1.104349 3.504348 2.174518 2.891385 2.842496 4.142678 2.683416 4.960538 3.830366 4.847157 3.779589 1.771639 0.000000 1.020215 2.129770 3.221632 2.425212 4.578043 2.068400 3.170301 2.557321 3.375116 3.959872 4.525483 4.778513 4.238769 3.165963 3.576052 0.000000 3.405797 2.201340 2.827573 1.100727 2.856228 4.720841 2.712249 5.824621 5.303932 7.130690 6.715081 7.530486 3.554901 3.102165 3.859073 3.515930 0.000000 2.685787 2.193607 2.774294 1.106048 3.507112 4.050682 3.431890 4.847320 5.003609 6.221761 6.342424 6.879414 4.557931 2.466413 3.736655 2.434040 1.791717 0.000000 2.674617 2.201930 3.529576 1.104553 4.182040 4.006323 2.725385 4.846850 4.900993 6.199856 6.242477 6.814973 3.573734 3.728183 4.354491 2.410398 1.782975 1.803075 0.000000 4.228265 2.886778 2.196766 3.572293 1.104663 4.874246 2.709450 6.271926 4.585269 7.196127 5.794491 7.007565 3.146325 3.112609 2.560588 4.994139 3.164791 4.175575 4.420126 0.000000 4.302858 2.946078 2.210559 2.906609 1.105118 5.298610 3.435823 6.554205 5.453942 7.678200 6.768519 7.786244 4.204446 2.545296 3.108665 4.778258 2.297472 3.160388 3.916182 1.787549 0.000000 4.684304 3.572785 2.183939 4.163532 1.105132 5.279215 4.036501 6.531296 5.094490 7.423245 6.202764 7.293554 4.755984 2.545184 2.478854 5.376203 3.867451 4.320369 5.213943 1.786445 1.781510 0.000000 2.642518 4.121269 4.857147 4.742960 6.376830 2.186834 4.941936 1.098306 3.445859 2.173170 3.909219 3.445556 5.835203 4.696101 4.738787 2.327018 5.824559 4.615367 4.668943 6.778083 6.796933 6.973743 0.000000 2.769082 2.830432 2.952281 4.374640 3.894601 2.193365 2.588009 3.448699 1.092893 3.918577 2.166963 3.443288 3.027224 3.751880 2.228397 3.764146 4.885558 4.933882 4.782881 3.688571 4.802918 4.394950 4.361792 0.000000 4.594411 5.997948 6.481098 6.964132 7.977186 3.454122 6.518745 2.165910 3.922834 1.096392 3.431173 2.182336 7.178626 6.447190 5.969569 4.642869 7.989688 6.941982 6.942710 8.244363 8.631366 8.406705 2.488397 5.014872 0.000000 4.654083 5.183608 5.186052 6.705201 6.156503 3.445308 4.977804 3.907407 2.164379 3.430067 1.096552 2.177361 5.174284 5.766528 4.235412 5.490514 7.321036 7.137630 7.011821 5.958081 7.148179 6.406898 5.005711 2.474160 4.343950 0.000000 5.362085 6.425007 6.630356 7.759084 7.912641 3.959752 6.561227 3.447186 3.455220 2.187416 2.185794 1.094842 6.948913 6.889751 5.796627 5.853699 8.613502 7.967259 7.899162 7.944062 8.796806 8.196808 4.350511 4.344372 2.523674 2.518200 0.000000 4.560222 3.800709 4.618029 4.511696 4.651133 4.879580 2.307406 6.114273 4.472696 6.850818 5.448434 6.579570 1.074569 5.647205 4.707256 5.223597 4.450686 5.580481 4.465166 3.832418 5.039167 5.540953 6.690298 3.702427 7.850529 5.550414 7.420189 0.000000 1.4521059 0.4661535 0.4408063 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= 159 159 159 159 159 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 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= 5573 LenP2D= 19089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.87D-04 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.933394846668 -520.036567651801 -0.103172805133 -520.204517068201 -0.167949416400 -520.203315895637 0.001201172564 -520.212020918356 -0.008705022719 -520.212440506020 -0.000419587664 -520.212444684727 -0.000004178708 -520.212452956634 -0.000008271906 -520.212476824794 -0.000023868160 -520.212476982474 -0.000000157680 -520.212477094036 -0.000000111563 -520.212477237977 -0.000000143940 -520.212477260420 -0.000000022443 -520.212477261685 -0.000000001265 -520.212477261791 -0.000000000106 -520.212477261814 -0.000000000024 -520.212477261812 0.000000000003 -520.212477262 17 5.181579806432e+02 -2.723195712221e+03 9.271834489573e+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. -3.62752555e-01 -5.78088957e-01 -2.58894363e-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 -0.000113253 -0.012680213 0.025938336 -0.008623688 -0.000280902 -0.007245801 -0.004708098 0.002324781 -0.016392687 -0.007743529 -0.003057710 0.007663904 -0.003341002 -0.003147987 -0.001823807 0.017105118 0.009099263 -0.007429200 0.017567484 -0.050471830 -0.003831270 -0.000690424 -0.007494239 0.006540129 -0.005047978 0.009917876 -0.003839627 0.004875487 -0.004658012 0.003197268 -0.000883327 0.004012416 -0.003038695 0.015760196 0.002350652 -0.007073223 -0.022706090 0.054594447 0.000641898 0.003161598 -0.004728095 0.005380651 0.007110542 0.004191388 0.003762955 -0.003591422 -0.004277227 0.002037621 -0.002434753 0.001351434 -0.002971643 0.003671890 -0.005422860 -0.003147316 0.000079117 0.003575363 0.005144228 -0.003065846 0.006219099 0.000818740 -0.006779223 -0.003818576 0.001238485 0.001427032 -0.001857250 -0.006261266 -0.003311282 -0.005856465 0.002633708 -0.006934238 0.001903407 0.002223581 0.004460522 -0.005139534 0.000451339 0.000727769 0.006132155 -0.002432796 0.006286326 0.000985803 -0.002655625 -0.002258927 0.006232816 0.000470113 0.054594447 0.010670969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.228427388455 -520.228452153912 -0.000024765457 -520.228451829980 0.000000323932 -520.228452232050 -0.000000402070 -520.228452272731 -0.000000040680 -520.228452278405 -0.000000005674 -520.228452278738 -0.000000000333 -520.228452278775 -0.000000000037 -520.228452278766 0.000000000009 -520.228452279 9 5.173457044140e+02 -2.694002881147e+03 9.130398783124e+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 -14.008179 -9.978609 -9.939614 -9.911923 -9.903884 -9.903004 -9.899371 -9.893952 -9.892353 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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 H 1S 2S 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 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|28 H 1S|2S 1.15908 0.83119 0.80695 0.76899 0.93009 1.10057 1.08829 0.10088 0.36017 0.32942 1.17441 0.81397 0.73650 0.53031 0.80164 0.84891 0.89760 -0.02302 0.03314 -0.00099 1.17432 0.81419 0.72517 0.63549 0.89620 0.91619 0.83792 0.11776 0.19185 0.07648 1.17424 0.81424 0.72394 0.73178 0.90533 0.89763 0.90737 0.21529 0.19538 0.21192 1.17423 0.81435 0.72227 0.69983 0.87650 0.92560 0.90758 0.15415 0.22878 0.20695 1.17442 0.81413 0.76975 0.29110 0.85083 0.86656 0.84742 -0.08631 -0.04067 0.05188 1.17458 0.81385 0.76079 0.28695 0.79987 0.93892 0.79074 0.14992 -0.10986 0.15104 1.17432 0.81416 0.74473 0.54268 0.90527 0.87202 0.85459 0.08280 0.21896 0.23510 1.17431 0.81414 0.74907 0.50466 0.93534 0.85588 0.84533 0.09943 0.14974 0.21169 1.17443 0.81416 0.75679 0.51281 0.92388 0.85189 0.82420 0.07419 0.10789 0.15794 1.17443 0.81411 0.75488 0.53521 0.91397 0.86064 0.82535 -0.03080 0.19131 0.20489 1.17437 0.81423 0.74962 0.52519 0.92532 0.85734 0.83424 0.12905 0.11602 0.15143 1.17452 0.81406 0.73940 0.57392 0.79738 0.96428 0.79619 0.25007 0.17337 0.25670 0.51278 0.28081 0.51521 0.24346 0.49989 0.20424 0.51026 0.24561 0.50937 0.27269 0.50891 0.25769 0.50889 0.25380 0.51237 0.27451 0.51000 0.27180 0.51623 0.27380 0.51597 0.24500 0.51688 0.26465 0.51709 0.26527 0.51627 0.26026 0.49948 0.21676 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 -0.475623 0.187534 -0.385558 -0.777123 -0.710227 0.460885 0.243194 -0.444622 -0.339603 -0.198179 -0.244003 -0.276808 -0.539905 0.206416 0.241322 0.295862 0.244129 0.217937 0.233399 0.237311 0.213120 0.218201 0.209965 0.239034 0.218469 0.217647 0.223467 0.283759 0.00000 -7.41886238e-01 -4.84663448e-01 1.51521735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8857 -1.2319 0.3851 2.2851 -76.1723 -72.1454 -77.7858 0.9817 0.2515 -5.3272 -0.8045 3.2224 -2.4180 0.9817 0.2515 -5.3272 21.6229 34.0990 12.8064 -11.2364 6.0124 8.3031 -1.8492 0.2322 10.9848 -11.7199 -2566.8834 -562.2068 -564.2707 -71.8147 -97.5821 -134.3598 28.9433 -102.7605 17.6826 -524.0899 -557.5355 -188.2922 -18.4758 -51.4136 -28.1831 0 -520.2284523 6.011E-9 1.633E-5 -0.5980984,2.3957974,-1.7976991,0.7298553,0.1869712,-3.9606646 C01 [X(C12H15N1)] -0.7418862 -0.4846634 0.1515217 @ 0.000027451 0.000030173 -0.000006248 0.000021825 0.000011687 0.000025844 -0.000011123 0.000004879 -0.000032368 -0.000005926 -0.000030197 -0.000039467 0.000001544 -0.000016923 0.000047193 -0.000076101 -0.000030906 0.000016197 0.000001398 0.000004012 -0.000009386 0.000036095 0.000007625 -0.000009009 0.000015474 0.000002185 0.000000161 -0.000011545 -0.000013748 0.000001880 -0.000017370 -0.000008950 -0.000007117 0.000018430 -0.000004206 -0.000001078 -0.000000982 0.000002972 0.000006793 -0.000008620 -0.000000748 0.000015949 0.000003112 0.000000154 -0.000004450 -0.000005312 0.000001542 -0.000005234 0.000004408 0.000021372 0.000005818 0.000002941 0.000008853 0.000005580 0.000004536 0.000013707 0.000022076 0.000003752 0.000014358 0.000003225 -0.000000027 -0.000010721 -0.000001158 -0.000002297 0.000016931 -0.000012430 -0.000003594 -0.000008093 0.000004276 -0.000010993 -0.000001076 -0.000008321 0.000000200 -0.000010391 -0.000000573 0.000001158 -0.000003387 -0.000005858 -0.000000216 -0.000005091 -0.000006718 0.000011785 0.000003987 -0.000005576 158.13509999999997 AuxInfo=1/0/N:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000026702 EM64L-G09RevD.01 30-Apr-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:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14609.inp" -scrdir="/scratch/" chk=000026702-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 000026702 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| 0.000151 0.000043 0.062719 0.013187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.103640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.3888455455 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:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483568 0.000000 2.503153 1.571637 0.000000 2.433295 1.556540 2.561685 0.000000 3.906949 2.630111 1.542104 3.172339 0.000000 1.403696 2.598893 3.223469 3.810054 4.667290 0.000000 2.459636 1.493570 2.527568 2.467239 3.035624 3.154145 0.000000 2.429350 3.853112 4.473268 4.807633 5.978797 1.428538 4.493421 0.000000 2.495129 3.116779 3.390636 4.593932 4.607861 1.426321 3.194312 2.449476 0.000000 3.728024 5.058674 5.515200 6.150389 6.980439 2.467821 5.515102 1.407634 2.826503 0.000000 3.767853 4.525071 4.682831 5.985554 5.855239 2.459785 4.526784 2.810928 1.411397 2.432562 0.000000 4.267340 5.348043 5.617045 6.666034 6.942475 2.864912 5.546752 2.453747 2.463281 1.415922 1.413229 0.000000 3.554644 2.726229 3.610288 3.516050 3.805578 4.011389 1.232962 5.304785 3.765785 6.167260 4.916795 6.021279 0.000000 2.705598 2.163007 1.107258 2.718215 2.189861 3.489019 3.447659 4.495093 3.939967 5.588798 5.152103 5.880461 4.608472 0.000000 2.688145 2.188923 1.104349 3.504349 2.174518 2.891385 2.842495 4.142678 2.683416 4.960538 3.830365 4.847157 3.779588 1.771639 0.000000 1.020215 2.129770 3.221632 2.425212 4.578043 2.068399 3.170300 2.557321 3.375116 3.959873 4.525484 4.778513 4.238769 3.165963 3.576052 0.000000 3.405797 2.201341 2.827573 1.100727 2.856228 4.720841 2.712249 5.824621 5.303932 7.130690 6.715081 7.530486 3.554901 3.102165 3.859073 3.515930 0.000000 2.685787 2.193607 2.774294 1.106048 3.507112 4.050681 3.431889 4.847320 5.003609 6.221761 6.342424 6.879414 4.557931 2.466413 3.736655 2.434040 1.791717 0.000000 2.674617 2.201930 3.529576 1.104553 4.182040 4.006323 2.725385 4.846850 4.900994 6.199857 6.242477 6.814973 3.573734 3.728182 4.354490 2.410399 1.782975 1.803075 0.000000 4.228265 2.886778 2.196766 3.572294 1.104663 4.874245 2.709450 6.271926 4.585270 7.196127 5.794490 7.007565 3.146325 3.112609 2.560588 4.994139 3.164791 4.175575 4.420126 0.000000 4.302858 2.946078 2.210559 2.906608 1.105118 5.298610 3.435822 6.554205 5.453942 7.678201 6.768519 7.786245 4.204446 2.545297 3.108665 4.778258 2.297472 3.160387 3.916182 1.787549 0.000000 4.684304 3.572785 2.183940 4.163533 1.105132 5.279215 4.036500 6.531296 5.094490 7.423245 6.202764 7.293554 4.755984 2.545185 2.478854 5.376204 3.867451 4.320369 5.213943 1.786445 1.781511 0.000000 2.642518 4.121269 4.857147 4.742960 6.376830 2.186834 4.941936 1.098306 3.445859 2.173169 3.909218 3.445555 5.835204 4.696101 4.738787 2.327019 5.824560 4.615367 4.668944 6.778083 6.796933 6.973743 0.000000 2.769082 2.830432 2.952281 4.374640 3.894600 2.193364 2.588009 3.448699 1.092894 3.918577 2.166962 3.443288 3.027224 3.751879 2.228397 3.764145 4.885558 4.933882 4.782881 3.688570 4.802919 4.394950 4.361792 0.000000 4.594411 5.997949 6.481098 6.964132 7.977186 3.454123 6.518745 2.165911 3.922833 1.096392 3.431173 2.182336 7.178626 6.447190 5.969569 4.642869 7.989688 6.941982 6.942711 8.244363 8.631366 8.406706 2.488396 5.014872 0.000000 4.654083 5.183607 5.186051 6.705200 6.156503 3.445307 4.977803 3.907407 2.164378 3.430066 1.096551 2.177361 5.174284 5.766527 4.235411 5.490514 7.321036 7.137629 7.011821 5.958081 7.148179 6.406898 5.005710 2.474160 4.343949 0.000000 5.362085 6.425007 6.630356 7.759084 7.912641 3.959752 6.561227 3.447186 3.455219 2.187416 2.185794 1.094842 6.948913 6.889750 5.796626 5.853699 8.613502 7.967259 7.899162 7.944061 8.796806 8.196808 4.350510 4.344372 2.523673 2.518200 0.000000 4.560222 3.800710 4.618030 4.511697 4.651134 4.879579 2.307407 6.114273 4.472697 6.850818 5.448434 6.579570 1.074569 5.647205 4.707256 5.223597 4.450687 5.580481 4.465166 3.832418 5.039168 5.540954 6.690298 3.702428 7.850529 5.550414 7.420189 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:13,5,4,7,3,12,10,11,8,9,6,2,1/E:(7,8)(9,10)/CRV:1.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3/rA:28NCCCCC3C2C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s2;s6;s6;s8;s9;s10s11;s7;s3;s3;s1;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4521059 0.4661535 0.4408063 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= 5573 LenP2D= 19089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.87D-04 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.964228278714 -520.054596255029 -0.090367976315 -520.204964510080 -0.150368255051 -520.203525224304 0.001439285777 -520.226252102549 -0.022726878246 -520.228009782911 -0.001757680362 -520.228263333102 -0.000253550190 -520.228271097607 -0.000007764505 -520.228436611097 -0.000165513490 -520.228436670494 -0.000000059397 -520.228436935446 -0.000000264952 -520.228437016796 -0.000000081350 -520.228437030159 -0.000000013363 -520.228437031050 -0.000000000891 -520.228437031252 -0.000000000203 -520.228437031267 -0.000000000015 -520.228437031281 -0.000000000014 -520.228437031 17 5.173458258118e+02 -2.694003042680e+03 9.130399342917e+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=85048418. 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= 2.85D+02 1.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 6.96D+01 1.58D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 6.60D-01 8.91D-02. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.50D-04 1.46D-03. 44 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 2.16D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 1.50D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 5.19D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.339 1.357 133.506 6.622 -5.195 93.973 281.479 7.733 272.544 16.901 -18.648 153.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.800S 2017-04-30T11:31:57.000+02:00 -14.00818 -9.97860 -9.93960 -9.91191 -9.90388 -9.90300 -9.89938 -9.89395 -9.89235 -9.89083 -9.88639 -9.88481 -9.88385 -0.85681 -0.76196 -0.72882 -0.67588 -0.66753 -0.66127 -0.63784 -0.59644 -0.54554 -0.53958 -0.53097 -0.48031 -0.46701 -0.44575 -0.42608 -0.42525 -0.39636 -0.38050 -0.37563 -0.36070 -0.35545 -0.35260 -0.34729 -0.33452 -0.31861 -0.30664 -0.30541 -0.29315 -0.28732 -0.25678 -0.24216 -0.23703 -0.21140 -0.16235 -0.02366 -0.00983 0.00058 0.00636 0.06527 0.08372 0.09377 0.09995 0.10760 0.11578 0.12170 0.13010 0.13791 0.14198 0.14531 0.14900 0.15492 0.16113 0.16315 0.16741 0.18307 0.19487 0.20146 0.21125 0.21549 0.22287 0.23031 0.23524 0.24270 0.26966 0.27669 0.28397 0.28767 0.29365 0.30721 0.31353 0.32352 0.33533 0.33837 0.34858 0.36404 0.37222 0.37489 0.38562 0.39317 0.40397 0.40755 0.40962 0.42283 0.42998 0.43455 0.44377 0.44700 0.45467 0.46378 0.48966 0.50284 0.52302 0.55377 0.56628 0.58906 0.59626 0.60309 0.61030 0.63682 0.65740 0.67740 0.69001 0.70190 0.72295 0.83458 0.84800 0.86281 0.90453 0.92232 0.92721 0.95000 0.95730 0.96730 0.98499 0.99669 1.02821 1.03640 1.05968 1.07037 1.08782 1.10739 1.11496 1.14240 1.15162 1.18744 1.22141 1.23439 1.27976 1.30931 1.32118 1.33357 1.36750 1.50234 1.57420 22.29819 22.40560 22.55906 22.56683 22.57329 22.60015 22.64896 22.65308 22.67481 22.69494 22.76423 22.78883 31.56745 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 -0.475758 0.187930 -0.385756 -0.777246 -0.710296 0.461203 0.243112 -0.444623 -0.339830 -0.198167 -0.243987 -0.276815 -0.539895 0.206449 0.241315 0.295866 0.244145 0.217940 0.233417 0.237330 0.213148 0.218214 0.209957 0.239034 0.218457 0.217634 0.223474 0.283746 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 -0.179892 0.187930 0.062007 -0.081744 -0.041604 0.461203 0.243112 -0.234666 -0.100795 0.020290 -0.026352 -0.053341 -0.256149 0.00000 7.63312189e-01 4.72866343e-01 -4.26070835e-02 1.71339014e+02 1.35707150e+00 1.33506348e+02 6.62204715e+00 -5.19513316e+00 9.39732535e+01 -1.5659 -0.0004 -0.0003 -0.0003 9.1729 15.1125 45.1768 69.3795 86.7068 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 44.5798 69.3516 86.6771 113.7994 148.2808 173.6883 209.2033 226.1518 259.9156 274.6045 305.5369 317.3148 327.0720 377.9545 410.9096 434.1930 512.2763 517.9390 575.2781 611.9723 637.5707 639.2634 649.7736 690.2455 693.4391 751.7016 779.0567 814.4421 818.1026 871.0858 884.3922 952.4461 957.3927 972.1075 978.9931 999.1997 1013.2473 1028.8478 1066.7662 1088.9461 1151.2172 1164.2053 1170.1065 1189.4494 1191.7354 1272.9262 1294.1098 1325.0041 1332.2798 1377.7694 1382.0677 1396.9878 1433.4090 1461.4968 1471.1391 1477.0521 1484.5745 1486.6069 1489.6702 1501.5084 1590.0527 1621.1968 2123.5927 2984.4649 2987.4288 2999.4842 3055.1755 3078.3626 3082.8602 3087.4610 3103.4954 3117.1915 3123.5032 3135.2762 3159.4159 3171.6838 3424.5045 3554.1304 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5.4531 5.6308 6.0460 6.1345 6.1622 6.1822 6.1710 6.2857 6.2440 6.3306 6.4466 6.5041 8.0062 8.0138 1.1667 0.6629 0.0200 0.1699 0.6910 1.3566 5.3316 0.0443 0.6155 4.2659 0.7649 79.0544 0.2158 1.3716 0.1576 3.6806 9.4055 1.7079 1.7863 0.2530 64.8097 5.8523 64.0918 30.1490 26.0899 84.0075 5.5492 2.9133 3.2359 9.0440 10.0866 0.1204 0.8107 0.5524 3.7037 1.6544 12.0151 10.5146 5.7578 9.2889 17.4086 38.9125 11.5512 40.1926 10.7859 8.0537 76.7699 3.8290 32.8819 51.4140 26.1712 15.8259 5.8174 4.8605 6.1226 2.9325 8.0429 20.1449 52.5637 148.7132 6.5328 175.8319 0.3921 35.1102 22.4068 22.4333 1.1355 41.6903 16.9052 50.7258 17.3671 19.1743 2.2217 35.0132 41.7142 5.9608 59.3268 20.2518 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 -0.01 -0.03 0.17 -0.01 -0.01 0.06 -0.12 0.02 0.03 0.01 -0.01 0.01 -0.12 0.04 -0.10 -0.01 -0.01 0.08 0.09 -0.03 0.02 0.01 0.02 -0.14 -0.02 -0.02 0.19 0.02 0.03 -0.24 -0.01 0.00 0.09 0.01 0.02 -0.13 0.20 -0.06 -0.03 -0.18 0.03 0.05 -0.13 0.01 0.09 0.00 0.01 0.04 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