Gaussian 09 GINC-KIMIK2124 CBGUSER 000038498 EM64L-G09RevD.01 6-May-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 208.17389999999995 0 1 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26596.inp" -scrdir="/scratch/" chk=000038498.chk nprocshared=8 mem=31GB #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 000038498 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 4 8 5 28 29 4 5 9 7 6 8 12 11 13 14 10 18 11 15 19 16 20 21 22 23 17 24 25 26 27 17 30 31 1.347 1.3471 1.4212 1.0082 1.0082 1.4052 1.3985 1.4058 1.3923 1.3986 1.405 1.4059 1.397 1.4975 1.3924 1.3918 1.0851 1.389 1.4906 1.0875 1.3917 1.0846 1.0954 1.0951 1.0952 1.3971 1.0885 1.0954 1.0953 1.0945 1.389 1.0858 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 5 28 4 4 5 1 1 3 2 2 3 5 5 8 4 4 11 1 1 6 3 3 10 9 9 11 7 7 10 6 6 16 7 7 7 21 21 22 8 8 17 10 10 10 25 25 26 12 12 17 14 14 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 28 29 29 5 9 9 3 7 7 3 6 6 8 12 12 11 13 13 6 14 14 10 18 18 11 15 15 10 19 19 16 20 20 21 22 23 22 23 23 17 24 24 25 26 27 26 27 27 17 30 30 16 31 31 120.094 121.7899 121.7164 116.4935 117.7778 120.4425 121.7797 121.8885 120.0639 118.0476 119.762 119.6668 120.5713 117.7763 121.771 120.4528 121.6617 120.2891 118.0491 121.8923 120.0626 118.0451 120.3799 122.6384 116.9816 119.5029 120.2654 120.2317 119.9653 120.229 119.8055 120.3719 123.3286 116.2995 112.0758 110.3555 110.3415 107.3351 107.3616 109.257 121.6578 119.7646 118.5776 111.4861 110.8864 110.084 106.9858 108.4352 108.8587 119.5067 120.2727 120.2206 119.9656 119.9361 120.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 4 4 28 28 29 29 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 2 2 3 3 5 5 12 12 5 5 8 8 4 4 13 13 4 4 4 11 11 11 1 1 6 6 3 3 18 18 9 9 15 15 9 9 9 11 11 11 6 6 20 20 8 8 24 24 12 12 30 30 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 4 4 8 8 5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 7 6 14 3 6 3 6 1 7 1 7 2 6 2 6 10 18 10 18 11 13 11 13 8 12 8 12 1 14 1 14 16 20 16 20 10 19 10 19 21 22 23 21 22 23 17 24 17 24 11 15 11 15 7 19 7 19 25 26 27 25 26 27 17 30 17 30 16 31 16 31 14 31 14 31 -0.0041 -179.9998 0.0043 179.9997 0.2664 -179.7664 -179.9308 0.0364 -0.0005 179.9953 -179.9953 0.0006 179.9719 0.005 -0.0334 179.9997 -0.005 -179.8362 -179.9995 0.1693 -180.0 0.0811 0.0041 -179.9148 -179.9718 0.0383 -0.0048 -179.9948 0.0002 -179.9953 179.9903 -0.0052 179.9995 -0.0048 0.0097 -179.9945 -0.0044 179.8832 179.9163 -0.1961 -179.8175 -60.252 60.593 0.2607 119.8262 -119.3288 -179.995 0.0038 0.0006 179.9994 0.0047 -179.9235 179.8452 -0.083 -0.0001 -179.8881 179.9281 0.0401 -157.8483 -38.7546 81.7689 22.2241 141.3177 -98.1588 -0.0094 179.998 179.9945 0.002 -0.0004 -179.9978 -179.9992 0.0034 0.0048 -179.9978 179.9974 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7807 LenP2D= 26218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00798 0.01411 0.01412 0.01606 0.01699 0.01895 0.02055 0.02060 0.02066 0.02071 0.02100 0.02103 0.02127 0.02137 0.02154 0.02158 0.02163 0.02168 0.02183 0.02199 0.02217 0.02230 0.02298 0.07013 0.07157 0.07270 0.07383 0.12980 0.15952 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16047 0.16080 0.16173 0.21663 0.22075 0.22752 0.23508 0.23703 0.24662 0.24973 0.25003 0.25011 0.25077 0.25201 0.25484 0.32746 0.33163 0.34169 0.34192 0.34220 0.34229 0.34234 0.34398 0.34986 0.35070 0.35230 0.35297 0.35368 0.35435 0.36695 0.38353 0.40763 0.41930 0.42150 0.43259 0.44870 0.45388 0.45615 0.45841 0.46037 0.46294 0.46703 0.46940 0.47075 0.47287 0.50251 0.53620 0.54902 RFO step: Lambda=-1.09698309D-06. 1 2 3 0.00115164 0.00000114 0.00000000 0.00000109 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.59062 2.59263 2.61570 1.91741 1.91740 2.75022 2.71732 2.71608 2.74810 2.71979 2.74987 2.71541 2.63257 2.85767 2.71954 2.63460 2.07470 2.72163 2.86689 2.07477 2.63499 2.07406 2.08607 2.08755 2.08750 2.63070 2.06825 2.09187 2.08562 2.09227 2.71121 2.07017 2.07057 2.05178 2.11389 2.11429 2.05501 2.05947 2.07935 2.14437 2.16077 2.04706 2.07536 2.10519 2.10308 2.07491 2.05809 2.15453 2.07057 2.07996 2.07687 2.12636 2.16135 2.05124 2.07059 2.12228 2.10705 2.05386 2.07034 2.12755 2.08529 2.13909 2.07707 2.06703 2.11580 2.10835 2.05904 1.93992 1.93307 1.93317 1.90511 1.90541 1.84452 2.11604 2.03775 2.12940 1.94181 1.95045 1.94079 1.88172 1.86422 1.88114 2.09690 2.09598 2.09030 2.09647 2.09929 2.08743 -0.00028 3.14150 0.00061 -3.14119 0.00077 -3.14082 3.14084 -0.00075 -0.00062 3.14079 3.14105 -0.00073 -3.14040 0.00118 0.00111 -3.14049 -0.00037 -3.14067 3.14130 0.00100 -3.14078 0.00095 0.00099 -3.14047 3.14069 -0.00105 -0.00089 3.14055 -0.00002 -3.14141 -3.14147 0.00033 3.14145 -0.00067 -0.00029 3.14077 -0.00018 -3.14156 3.14128 -0.00010 3.13940 -1.02279 1.01795 -0.00205 2.11894 -2.12350 -3.14153 -0.00007 -0.00013 3.14133 0.00118 -3.13850 3.14152 0.00183 -0.00092 3.14046 3.13882 -0.00299 -2.10492 -0.00049 2.10251 1.03859 -3.14016 -1.03716 0.00006 3.14152 -3.14103 0.00044 -0.00011 3.14149 -3.14157 0.00003 0.00015 -3.14145 -3.14131 0.00028 0.00007 -0.00014 0.00002 -0.00002 0.00002 0.00001 0.00018 -0.00020 -0.00008 -0.00018 0.00003 -0.00006 0.00012 -0.00002 0.00007 0.00013 0.00005 -0.00017 0.00011 -0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00009 -0.00015 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00012 -0.00011 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 0.00008 -0.00002 -0.00005 -0.00007 -0.00026 0.00034 0.00002 -0.00003 0.00001 0.00003 -0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00004 -0.00002 0.00002 0.00005 -0.00005 0.00004 -0.00004 -0.00002 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 -0.00007 0.00000 0.00003 0.00027 -0.00001 0.00000 -0.00028 -0.00007 0.00019 -0.00010 0.00019 0.00014 -0.00019 0.00016 -0.00004 -0.00009 0.00008 -0.00003 0.00017 0.00000 0.00006 -0.00002 -0.00003 0.00020 -0.00002 0.00008 -0.00001 -0.00007 -0.00011 0.00002 0.00001 0.00020 -0.00003 -0.00006 0.00009 -0.00010 0.00000 0.00010 -0.00009 0.00005 0.00004 0.00012 -0.00028 0.00015 -0.00003 -0.00012 0.00016 0.00004 0.00021 -0.00025 -0.00013 0.00015 -0.00002 -0.00014 0.00026 -0.00012 0.00015 -0.00011 -0.00002 -0.00008 -0.00009 0.00017 -0.00018 0.00027 -0.00008 -0.00009 0.00015 0.00006 -0.00019 -0.00017 0.00025 -0.00008 0.00049 -0.00041 0.00017 0.00007 -0.00028 -0.00018 0.00002 0.00020 0.00006 -0.00014 0.00009 0.00007 -0.00020 0.00013 0.00011 0.00007 -0.00014 -0.00011 -0.00001 0.00011 -0.00006 0.00006 0.00001 0.00005 -0.00037 -0.00033 0.00002 -0.00010 0.00041 0.00030 0.00031 0.00020 -0.00009 -0.00020 0.00027 0.00003 0.00024 -0.00001 -0.00005 -0.00003 0.00007 0.00009 0.00006 0.00002 0.00004 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00011 0.00017 0.00015 0.00043 0.00009 -0.00011 0.00033 -0.00016 -0.00036 0.00008 -0.00004 -0.00002 0.00000 0.00001 -0.00017 -0.00101 -0.00007 -0.00091 0.00007 -0.00021 0.00090 0.00061 -0.00193 -0.00199 -0.00188 -0.00278 -0.00284 -0.00274 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00015 -0.00025 0.00013 -0.00004 0.00000 -0.00006 0.00034 -0.00042 -0.00001 -0.00022 0.00003 -0.00007 0.00010 -0.00014 0.00021 0.00015 0.00014 -0.00029 0.00024 -0.00002 -0.00018 0.00007 -0.00013 0.00005 0.00004 -0.00021 0.00004 -0.00018 0.00022 -0.00028 0.00010 -0.00005 0.00000 -0.00011 0.00005 0.00002 -0.00007 -0.00004 -0.00008 0.00013 0.00006 0.00002 -0.00007 0.00019 -0.00011 -0.00008 0.00005 0.00002 -0.00007 -0.00002 -0.00019 0.00021 0.00014 0.00006 -0.00020 0.00038 -0.00024 -0.00014 -0.00038 -0.00082 0.00120 0.00017 -0.00013 -0.00004 0.00026 -0.00047 0.00020 0.00017 -0.00019 -0.00014 0.00030 0.00024 -0.00040 0.00019 -0.00059 0.00039 -0.00030 -0.00016 0.00076 -0.00036 0.00046 -0.00040 -0.00015 0.00007 0.00008 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00005 0.00013 0.00013 -0.00010 -0.00009 0.00009 0.00012 0.00030 0.00034 -0.00015 -0.00015 -0.00037 -0.00038 0.00032 -0.00021 0.00054 0.00002 -0.00065 -0.00057 -0.00068 -0.00060 0.00014 0.00018 0.00014 0.00019 -0.00007 -0.00002 -0.00011 -0.00006 0.00002 0.00011 0.00006 0.00016 0.00040 -0.00009 0.00032 -0.00017 0.00036 0.00074 0.00004 0.00044 0.00082 0.00012 0.00003 0.00008 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-0.00014 -0.00015 0.00012 0.00024 -0.00016 -0.00003 0.00010 0.00017 -0.00006 0.00000 -0.00013 -0.00025 0.00004 -0.00008 0.00062 -0.00001 0.00045 -0.00018 -0.00038 -0.00055 -0.00045 -0.00061 0.00009 0.00015 0.00021 0.00027 -0.00001 0.00000 -0.00007 -0.00006 0.00001 0.00007 0.00007 0.00013 0.00029 0.00009 0.00046 0.00026 0.00045 0.00063 0.00037 0.00028 0.00046 0.00020 0.00000 0.00006 -0.00001 0.00005 -0.00078 -0.00201 -0.00017 -0.00140 0.00032 0.00052 0.00152 0.00172 0.00097 0.00013 0.00014 -0.00027 -0.00111 -0.00110 -0.00001 -0.00001 -0.00007 -0.00007 0.00007 0.00007 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00006 2.59068 2.59235 2.61576 1.91737 1.91743 2.75042 2.71764 2.71566 2.74780 2.71950 2.75009 2.71524 2.63286 2.85767 2.71957 2.63491 2.07480 2.72124 2.86721 2.07472 2.63499 2.07413 2.08600 2.08758 2.08751 2.63069 2.06827 2.09178 2.08583 2.09192 2.71119 2.07014 2.07057 2.05186 2.11391 2.11425 2.05503 2.05933 2.07927 2.14459 2.16073 2.04712 2.07533 2.10551 2.10270 2.07498 2.05810 2.15443 2.07066 2.07998 2.07690 2.12632 2.16137 2.05145 2.07037 2.12251 2.10707 2.05360 2.07011 2.12662 2.08646 2.13917 2.07685 2.06716 2.11588 2.10815 2.05916 1.94000 1.93303 1.93309 1.90523 1.90548 1.84437 2.11615 2.03764 2.12939 1.94168 1.95036 1.94127 1.88118 1.86470 1.88094 2.09680 2.09591 2.09047 2.09650 2.09913 2.08755 -0.00018 3.14153 0.00046 -3.14134 0.00088 -3.14058 3.14068 -0.00078 -0.00052 3.14096 3.14099 -0.00073 -3.14053 0.00093 0.00115 -3.14057 0.00025 -3.14068 -3.14144 0.00082 -3.14116 0.00040 0.00055 -3.14108 3.14078 -0.00090 -0.00068 3.14082 -0.00003 -3.14141 -3.14154 0.00027 3.14146 -0.00060 -0.00022 3.14090 0.00011 -3.14147 -3.14145 0.00016 3.13986 -1.02216 1.01833 -0.00177 2.11939 -2.12330 -3.14154 -0.00001 -0.00014 3.14138 0.00040 -3.14051 3.14134 0.00043 -0.00059 3.14099 3.14034 -0.00127 -2.10396 -0.00036 2.10265 1.03832 -3.14127 -1.03826 0.00005 3.14151 -3.14109 0.00037 -0.00004 3.14156 -3.14156 0.00004 0.00009 -3.14151 -3.14137 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000058 0.004521 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252112e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 4 8 5 28 29 4 5 9 7 6 8 12 11 13 14 10 18 11 15 19 16 20 21 22 23 17 24 25 26 27 17 30 31 1.3709 1.372 1.3842 1.0146 1.0146 1.4554 1.4379 1.4373 1.4542 1.4392 1.4552 1.4369 1.3931 1.5122 1.4391 1.3942 1.0979 1.4402 1.5171 1.0979 1.3944 1.0975 1.1039 1.1047 1.1047 1.3921 1.0945 1.107 1.1037 1.1072 1.4347 1.0955 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 5 5 28 4 4 5 1 1 3 2 2 3 5 5 8 4 4 11 1 1 6 3 3 10 9 9 11 7 7 10 6 6 16 7 7 7 21 21 22 8 8 17 10 10 10 25 25 26 12 12 17 14 14 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 28 29 29 5 9 9 3 7 7 3 6 6 8 12 12 11 13 13 6 14 14 10 18 18 11 15 15 10 19 19 16 20 20 21 22 23 22 23 23 17 24 24 25 26 27 26 27 27 17 30 30 16 31 31 117.5581 121.117 121.1396 117.7433 117.9991 119.1378 122.8631 123.8029 117.2878 118.9093 120.6186 120.4978 118.8836 117.9198 123.4455 118.6347 119.1727 118.9958 121.8314 123.8364 117.5273 118.6364 121.5976 120.7248 117.6775 118.6219 121.8997 119.4783 122.5606 119.0075 118.432 121.2265 120.7994 117.9741 111.149 110.7565 110.7628 109.1548 109.1722 105.683 121.2399 116.7542 122.0058 111.2577 111.7528 111.1992 107.8145 106.8122 107.7816 120.1435 120.0909 119.7656 120.1191 120.2802 119.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 4 4 28 28 29 29 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 2 2 3 3 5 5 12 12 5 5 8 8 4 4 13 13 4 4 4 11 11 11 1 1 6 6 3 3 18 18 9 9 15 15 9 9 9 11 11 11 6 6 20 20 8 8 24 24 12 12 30 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 4 4 8 8 5 5 5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 7 6 14 3 6 3 6 1 7 1 7 2 6 2 6 10 18 10 18 11 13 11 13 8 12 8 12 1 14 1 14 16 20 16 20 10 19 10 19 21 22 23 21 22 23 17 24 17 24 11 15 11 15 7 19 7 19 25 26 27 25 26 27 17 30 17 30 16 31 16 31 14 31 14 -0.016 179.9947 0.0347 -179.9769 0.0439 -179.9558 179.957 -0.0427 -0.0354 179.9538 179.969 -0.0418 -179.9319 0.0678 0.0636 -179.9367 -0.0214 -179.947 -180.0169 0.0575 -179.9532 0.0544 0.0569 -179.9355 179.9486 -0.0601 -0.0512 179.9402 -0.0011 -179.9894 -179.9929 0.0188 179.9918 -0.0383 -0.0169 179.953 -0.0103 -179.998 -180.0182 -0.0058 179.8745 -58.6017 58.3244 -0.1176 121.4062 -121.6678 -179.9966 -0.0038 -0.0076 179.9852 0.0678 -179.823 179.9956 0.1048 -0.0525 179.9353 179.8411 -0.1712 -120.6033 -0.0279 120.4649 59.5068 -179.9178 -59.425 0.0032 179.9958 -179.9675 0.0251 -0.0063 179.994 -179.9987 0.0016 0.0087 -179.9916 -179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191245 0.000000 2.406006 2.438948 0.000000 1.347047 3.707573 1.405166 0.000000 2.770089 1.421156 1.398456 2.400371 0.000000 2.405949 2.437912 2.429279 2.764950 1.398618 0.000000 2.373204 4.837252 2.398494 1.392288 3.665260 4.157197 0.000000 1.347067 3.706810 2.764935 2.334275 2.400374 1.405031 3.607965 0.000000 3.681401 2.844525 1.405753 2.439738 2.450001 3.725530 2.772138 4.170110 0.000000 4.168440 4.236253 2.427371 2.821602 3.716184 4.856409 2.412281 4.996186 1.391783 0.000000 3.658899 5.059240 2.786745 2.435534 4.184954 5.026782 1.396964 4.769704 2.402157 1.388980 0.000000 3.681557 2.842538 3.725563 4.170266 2.450157 1.405888 5.562551 2.439862 4.899957 6.133846 6.408984 0.000000 2.825281 6.188862 3.782053 2.506844 4.907211 5.086443 1.497534 4.171400 4.269140 3.766551 2.482248 6.446812 0.000000 2.373277 4.836154 4.157262 3.608028 3.665354 2.398416 4.746253 1.392369 5.562476 6.355031 6.012336 2.772272 4.984503 0.000000 5.659011 5.158693 3.794226 4.312214 4.950016 6.200497 3.780286 6.457882 2.500045 1.490614 2.497221 7.399998 4.977550 7.828064 0.000000 4.168545 4.234208 4.856381 4.996267 3.716252 2.427339 6.355043 2.821687 6.133757 7.283033 7.375875 1.391721 6.990786 2.412397 8.621113 0.000000 3.659042 5.057584 5.026833 4.769821 4.185050 2.786678 6.012398 2.435651 6.408930 7.375908 7.205031 2.402172 6.361947 1.397071 8.807148 1.389004 0.000000 4.589261 2.554932 2.190681 3.438399 2.741338 4.133113 3.856498 4.860560 1.085130 2.117780 3.365979 5.094414 5.352913 6.234676 2.654798 6.427246 6.910881 0.000000 4.531128 6.123186 3.874235 3.416360 5.272372 6.084513 2.159606 5.729100 3.388478 2.147925 1.087509 7.475410 2.676071 6.904374 2.702072 8.402768 8.152851 4.257129 0.000000 4.595218 2.565633 4.144127 4.869500 2.752782 2.197373 6.243912 3.442207 5.106688 6.439273 6.921653 1.084592 7.269402 3.855629 7.569344 2.109690 3.360449 5.069175 8.006885 0.000000 3.906688 6.999286 4.560742 3.425809 5.797544 6.108252 2.162305 5.253731 4.770097 3.963143 2.575347 7.487251 1.095407 6.077391 4.920734 8.075176 7.456828 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15958 0.83040 0.87193 0.74352 0.92750 1.17169 0.88000 -0.18600 0.29640 0.28916 1.15903 0.83141 0.80991 0.76865 0.99154 0.94895 1.21027 0.22888 0.20158 0.55778 1.17415 0.81371 0.75246 0.35751 0.92929 0.94012 0.82206 -0.16409 -0.17656 0.22072 1.17423 0.81363 0.76616 0.35395 0.91994 0.92725 0.80416 0.06326 0.27317 0.21696 1.17437 0.81370 0.76330 0.35849 0.98025 0.82574 0.77275 -0.12971 -0.00613 0.18846 1.17415 0.81373 0.75163 0.38501 0.92682 0.93847 0.82766 -0.14906 -0.14380 0.22255 1.17435 0.81377 0.76116 0.35663 0.93682 0.92218 0.74562 -0.26171 -0.12382 0.19090 1.17426 0.81373 0.77063 0.30595 0.92370 0.92720 0.79186 0.00014 0.13948 0.20817 1.17426 0.81392 0.74191 0.56901 0.92571 0.92812 0.80260 0.15144 0.20300 0.26922 1.17434 0.81391 0.75782 0.35785 0.91976 0.93262 0.75823 -0.16303 -0.24561 0.20158 1.17433 0.81389 0.74996 0.57525 0.93916 0.92894 0.77550 0.24388 0.23396 0.25109 1.17431 0.81400 0.74890 0.53268 0.92908 0.93660 0.77487 0.03267 0.16115 0.25898 1.17415 0.81426 0.72639 0.70843 0.93917 0.87626 0.93648 0.22884 0.16298 0.24862 1.17435 0.81395 0.75568 0.53518 0.92603 0.95598 0.74953 0.00023 0.20418 0.22806 1.17414 0.81428 0.72520 0.71665 0.89894 0.92868 0.93078 0.17768 0.23275 0.23071 1.17435 0.81407 0.75236 0.53405 0.94195 0.92953 0.76300 0.13289 0.01530 0.24211 1.17437 0.81409 0.75552 0.52740 0.94403 0.92885 0.75478 0.09809 -0.00751 0.24665 0.52624 0.27699 0.52100 0.22651 0.52614 0.28049 0.51736 0.27400 0.51038 0.24720 0.51037 0.24734 0.51648 0.21792 0.51464 0.25911 0.51416 0.26225 0.51217 0.25029 0.49962 0.17969 0.49978 0.18413 0.52108 0.24577 0.52029 0.24461 0.4745 -3.9607 -0.0411 3.9892 -83.4227 -85.4698 -105.1592 1.7867 -0.1480 0.0271 7.9278 5.8808 -13.8086 1.7867 -0.1480 0.0271 -30.7366 -46.9300 -0.7881 -12.0252 -0.9335 -0.2803 0.2012 4.7753 0.4790 0.3639 -3763.0973 -1316.5508 -126.5395 8.4972 1.3819 19.4438 -2.4747 -3.7347 1.2332 -851.8109 -774.1064 -286.0949 2.4756 1.4532 -4.5125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280202 0.000000 2.493464 2.451748 0.000000 1.370898 3.757488 1.455355 0.000000 2.896031 1.384171 1.437942 2.480045 0.000000 2.494617 2.451416 2.477587 2.816483 1.439249 0.000000 2.412908 4.956475 2.505815 1.454231 3.807013 4.270690 0.000000 1.371960 3.756671 2.815310 2.345624 2.479970 1.455169 3.665373 0.000000 3.774635 2.922894 1.437289 2.494167 2.525162 3.817651 2.858253 4.249634 0.000000 4.247239 4.316705 2.471704 2.877612 3.798481 4.948420 2.484872 5.067131 1.394170 0.000000 3.681762 5.143879 2.837428 2.455712 4.274745 5.101769 1.393097 4.800752 2.437549 1.440223 0.000000 3.770754 2.933688 3.821287 4.249699 2.532956 1.436935 5.703191 2.487246 5.054552 6.280673 6.526225 0.000000 2.817706 6.294183 3.885811 2.556091 5.035992 5.170488 1.512214 4.188862 4.370457 3.878025 2.539628 6.538816 0.000000 2.403825 4.939406 4.254425 3.652919 3.790876 2.489142 4.815991 1.439119 5.688279 6.464407 6.067409 2.833478 4.988729 0.000000 5.762861 5.297480 3.873912 4.394117 5.070810 6.334529 3.853227 6.563958 2.545712 1.517094 2.554648 7.599609 5.091045 7.971714 0.000000 4.228650 4.327276 4.943103 5.054164 3.801093 2.467088 6.463218 2.858421 6.274180 7.411568 7.464349 1.394378 7.040526 2.449653 8.800121 0.000000 3.688653 5.169048 5.118736 4.811744 4.298174 2.859806 6.086209 2.467194 6.542658 7.490591 7.265186 2.451914 6.365202 1.392105 8.964682 1.434710 0.000000 4.690770 2.631630 2.209879 3.497574 2.791008 4.217463 3.955680 4.944164 1.097882 2.137989 3.425040 5.252307 5.467882 6.369720 2.724171 6.575933 7.057775 0.000000 4.561776 6.216775 3.935227 3.451460 5.372652 6.172061 2.151635 5.771842 3.422592 2.187551 1.097919 7.602494 2.742356 6.965596 2.732698 8.499721 8.218141 4.314637 0.000000 4.690459 2.650552 4.227980 4.949932 2.804058 2.210078 6.391932 3.492564 5.258485 6.586031 7.046360 1.097546 7.374229 3.930439 7.775856 2.141175 3.435009 5.225829 8.141799 0.000000 3.909610 7.124191 4.675255 3.483869 5.938951 6.205121 2.170243 5.281544 4.881410 4.088986 2.649726 7.595751 1.103899 6.087914 5.044003 8.137076 7.467099 5.952575 2.385695 8.394759 0.000000 2.775163 6.522011 4.222705 2.849717 5.221042 5.168710 2.165910 4.065680 4.871576 4.521170 3.271637 6.462806 1.104682 4.685468 5.772123 6.835343 6.056792 5.951742 3.519593 7.354912 1.799771 0.000000 2.772267 6.519001 4.220919 2.847900 5.218248 5.165549 2.165969 4.062520 4.870968 4.522157 3.273140 6.459556 1.104656 4.682280 5.774953 6.832005 6.053504 5.951226 3.522109 7.351871 1.799944 1.760771 0.000000 2.577029 5.882249 4.844961 3.944102 4.642540 3.463429 4.851323 2.164951 6.237914 6.821660 6.199674 3.927505 4.684386 1.094471 8.338200 3.457240 2.179650 7.035918 6.980272 5.024687 5.742739 4.277926 4.274969 0.000000 6.233018 6.016274 4.520778 4.895802 5.748040 6.964316 4.194124 7.108819 3.280007 2.178238 2.868025 8.248209 5.277969 8.486819 1.106971 9.416801 9.522943 3.499133 2.778450 8.455179 5.090777 6.104434 5.846161 8.790074 0.000000 6.291704 5.001947 4.102885 4.931800 5.071029 6.443820 4.663494 6.905968 2.667556 2.181900 3.483607 7.585503 6.011044 8.341755 1.103662 8.870450 9.207248 2.379207 3.808779 7.604415 6.066735 6.651541 6.654129 8.830521 1.786335 0.000000 6.228911 6.014680 4.518064 4.892383 5.745245 6.960483 4.191455 7.104449 3.278741 2.177663 2.866657 8.244147 5.275472 8.481955 1.107181 9.412187 9.517985 3.498508 2.778562 8.451409 5.089902 5.839214 6.104921 8.785083 1.777700 1.786131 0.000000 4.882787 1.014649 2.666530 4.105879 2.096913 3.378024 5.094131 4.574384 2.595251 3.942281 5.001744 3.948274 6.534577 5.842135 4.680126 5.341925 6.158010 1.956867 6.015663 3.608095 7.248912 6.853726 6.850861 6.732764 5.413645 4.225527 5.413481 0.000000 4.882417 1.014644 3.378015 4.574796 2.097135 2.665339 5.858982 4.104432 3.937457 5.331335 6.133128 2.607036 7.130711 5.077049 6.285949 3.958364 5.027757 3.588398 7.213317 1.977399 8.012838 7.293213 7.289680 6.105115 6.998680 5.930050 6.997103 1.737098 0.000000 5.323752 4.990429 5.928241 6.130281 4.691826 3.459189 7.548908 3.953866 7.206867 8.399362 8.521407 2.162427 8.134137 3.436777 9.748921 1.095484 2.195229 7.407911 9.567718 2.458548 9.231535 7.912185 7.908865 4.361365 10.379136 9.747571 10.374450 5.990249 4.430568 0.000000 4.565398 6.241300 6.185608 5.778695 5.393873 3.955432 6.978124 3.461080 7.615839 8.522917 8.214876 3.438159 7.090926 2.162578 10.010158 2.193615 1.095699 8.150697 9.126817 4.326241 8.178067 6.707459 6.704235 2.524729 10.549227 10.282790 10.544033 7.237331 6.042724 2.519791 0.000000 0.9434997 0.3306538 0.2455973 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= 193 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7778 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.284470846155 -688.390058361493 -0.105587515338 -688.443356747684 -0.053298386191 -687.902837094681 0.540519653003 -688.522273342445 -0.619436247764 -688.576956093807 -0.054682751363 -688.579508551596 -0.002552457789 -688.579700930891 -0.000192379295 -688.579750634879 -0.000049703988 -688.579551043491 0.000199591388 -688.579549159867 0.000001883624 -688.579551740373 -0.000002580507 -688.579551636346 0.000000104027 -688.579551874344 -0.000000237997 -688.579551876199 -0.000000001855 -688.579551876587 -0.000000000387 -688.579551876602 -0.000000000015 -688.579551877 17 6.863425638498e+02 -3.843876669382e+03 1.347438688895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86671307e-01 -1.55825355e+00 -1.61668643e-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 29 30 31 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000335344 0.037983595 0.000090415 0.000251418 0.024890640 0.000002172 0.006838602 -0.025401068 -0.000735704 -0.019396749 -0.000531549 0.000124660 -0.000488282 -0.060625818 0.000046183 -0.005902507 -0.025791871 0.000045290 0.043262449 0.032441340 -0.000510351 0.016287805 0.008018111 -0.000002131 0.016007931 -0.000106732 0.000149102 0.000108254 -0.028501458 0.002010229 -0.014501614 0.021740159 -0.000404897 -0.023585505 -0.003181981 -0.000019854 0.000783520 0.004976891 0.000052042 -0.036199102 0.022590126 -0.000029259 0.007175235 -0.003595368 0.003129857 -0.000834305 -0.028975625 0.000013184 0.006675995 0.030816144 -0.000020852 -0.000949543 -0.007324788 0.000452104 0.003633880 0.004065962 0.000315036 0.002609750 -0.007694017 0.000011770 0.006537888 -0.000440699 0.000014484 -0.006947859 0.004414761 -0.001580258 -0.006887205 0.004470643 0.001610879 0.004730411 0.003963693 0.000000742 0.005073082 0.003040190 0.000133625 0.001158915 -0.006859194 0.001128948 0.005198083 -0.003943373 -0.006042786 0.005770702 -0.000384387 0.000004329 -0.005724931 -0.000438782 0.000002534 -0.005490183 -0.003855479 0.000004514 -0.004860792 0.004239936 0.000003992 0.060625818 0.013728109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.599756891038 -688.603440694738 -0.003683803700 -688.603436384160 0.000004310578 -688.603442225765 -0.000005841606 -688.603479595073 -0.000037369308 -688.603479281149 0.000000313925 -688.603479761449 -0.000000480301 -688.603479992541 -0.000000231091 -688.603480026272 -0.000000033732 -688.603480026923 -0.000000000651 -688.603480026958 -0.000000000035 -688.603480026982 -0.000000000024 -688.603480027 12 6.850535776546e+02 -3.802058155858e+03 1.327312736594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026428 -13.970429 -9.966170 -9.931134 -9.928921 -9.915439 -9.913698 -9.913369 -9.911678 -9.906929 -9.906200 -9.904557 -9.903311 -9.896928 -9.896147 -9.893012 -9.873642 -0.866599 -0.842158 -0.774790 -0.756195 -0.712121 -0.700844 -0.680657 -0.661822 -0.625383 -0.610295 -0.583795 -0.561831 -0.540704 -0.515698 -0.505054 -0.492418 -0.463342 -0.450136 -0.422803 -0.408357 -0.400612 -0.397184 -0.380422 -0.374941 -0.372257 -0.367059 -0.358098 -0.350076 -0.346035 -0.331515 -0.319979 -0.316071 -0.308958 -0.301504 -0.299278 -0.292551 -0.269591 -0.227213 -0.217707 -0.214173 -0.189109 -0.165490 -0.083782 -0.040776 -0.026370 0.009023 0.024153 0.035878 0.069995 0.095167 0.097067 0.109067 0.116922 0.119908 0.137535 0.145474 0.148779 0.154381 0.156359 0.166919 0.172699 0.176994 0.177198 0.182265 0.190884 0.201387 0.208245 0.224476 0.227837 0.235183 0.241647 0.247942 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22.046346 22.045125 15.955236 15.953472 15.953076 15.952714 15.952691 15.955674 15.954685 15.954436 15.955700 15.955761 15.953657 15.953978 15.953693 15.955927 15.955664 1.790013 1.872197 1.493278 1.602714 1.653628 1.567348 1.587472 1.670881 1.491158 1.479305 1.604703 1.550091 1.480732 1.435853 1.414004 1.491024 1.327640 1.381264 1.277693 1.448567 1.452167 1.372585 0.932182 1.306715 1.436819 0.965019 1.307357 0.965278 1.148454 1.376342 1.287411 1.112942 1.392116 1.173061 1.456813 1.553070 1.144067 1.262845 1.250516 1.229359 1.906369 1.467902 1.498193 1.467690 1.460925 1.690996 1.597876 1.384764 1.178989 1.038397 1.728472 1.218395 1.184272 1.146833 1.161083 1.156123 1.160041 1.993391 1.016696 1.364870 1.192250 1.294749 0.851274 1.427245 0.908616 1.445477 1.370744 1.498676 1.051659 1.744095 1.196430 1.587641 1.601388 1.152688 1.289429 1.258770 1.171740 1.402009 1.692267 1.628967 1.311299 1.351985 2.026688 1.408056 1.766407 2.082451 1.345750 1.448016 2.053886 1.443944 2.201098 1.687649 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C C C C C H H H H H H H H H H H H H H 0.015833 -0.707995 0.330610 -0.312718 0.258784 0.252825 0.484097 -0.055111 -0.579194 0.492524 -0.685981 -0.363241 -0.815570 -0.343171 -0.829808 -0.299609 -0.236276 0.196770 0.252488 0.193377 0.208642 0.242419 0.242293 0.265594 0.226253 0.223598 0.237540 0.320687 0.316089 0.233155 0.235097 0.00000 -9.91544 -9.91370 -9.91337 -9.91168 -9.90693 -9.90620 -9.90456 -9.90331 -9.89693 -9.89615 -9.89301 -9.87364 -0.86660 -0.84216 -0.77479 -0.75620 -0.71212 -0.70084 -0.68066 -0.66182 -0.62538 -0.61029 -0.58380 -0.56183 -0.54070 -0.51570 -0.50505 -0.49242 -0.46334 -0.45014 -0.42280 -0.40836 -0.40061 -0.39718 -0.38042 -0.37494 -0.37226 -0.36706 -0.35810 -0.35008 -0.34603 -0.33152 -0.31998 -0.31607 -0.30896 -0.30150 -0.29928 -0.29255 -0.26959 -0.22721 -0.21771 -0.21417 -0.18911 -0.16549 -0.08378 -0.04078 -0.02637 0.00902 0.02415 0.03588 0.06999 0.09517 0.09707 0.10907 0.11692 0.11991 0.13754 0.14547 0.14878 0.15438 0.15636 0.16692 0.17270 0.17699 0.17720 0.18226 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02643 -13.97043 -9.96617 -9.93113 -9.92892 -9.91544 -9.91370 -9.91337 -9.91168 -9.90693 -9.90620 -9.90456 -9.90331 -9.89693 -9.89615 -9.89301 -9.87364 -0.86660 -0.84216 -0.77479 -0.75620 -0.71212 -0.70084 -0.68066 -0.66182 -0.62538 -0.61029 -0.58380 -0.56183 -0.54070 -0.51570 -0.50505 -0.49242 -0.46334 -0.45014 -0.42280 -0.40836 -0.40061 -0.39718 -0.38042 -0.37494 -0.37226 -0.36706 -0.35810 -0.35008 -0.34603 -0.33152 -0.31998 -0.31607 -0.30896 -0.30150 -0.29928 -0.29255 -0.26959 -0.22721 -0.21771 -0.21417 -0.18911 -0.16549 -0.08378 -0.04078 -0.02637 0.00902 0.02415 0.03588 0.06999 0.09517 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15972 0.83027 0.87952 0.78065 0.91539 1.14190 0.87554 -0.12760 0.27162 0.30174 1.15901 0.83140 0.81136 0.75891 0.99216 0.96051 1.20687 0.23504 0.18702 0.54216 1.17425 0.81383 0.74523 0.43237 0.90524 0.91125 0.81900 -0.15623 -0.21107 0.23355 1.17436 0.81371 0.76000 0.46225 0.89779 0.90080 0.78205 0.04756 0.24138 0.22541 1.17440 0.81380 0.76238 0.36737 0.96085 0.83350 0.76542 -0.13028 -0.00079 0.19374 1.17425 0.81384 0.74458 0.45762 0.90393 0.91062 0.82063 -0.14899 -0.17640 0.23399 1.17442 0.81383 0.75969 0.38523 0.91913 0.90954 0.74056 -0.22742 -0.13061 0.19692 1.17438 0.81378 0.76526 0.40254 0.90390 0.90306 0.77340 0.01226 0.11538 0.21700 1.17432 0.81395 0.74295 0.57607 0.91495 0.91897 0.79635 0.18950 0.20270 0.27890 1.17440 0.81398 0.75555 0.39425 0.90823 0.91040 0.75666 -0.13466 -0.23769 0.20138 1.17437 0.81394 0.74755 0.60142 0.93489 0.91147 0.77245 0.20600 0.16554 0.25949 1.17436 0.81404 0.74849 0.54307 0.91738 0.92714 0.77359 0.03087 0.15725 0.26516 1.17419 0.81428 0.72501 0.71897 0.93627 0.86445 0.93269 0.23412 0.15999 0.24710 1.17440 0.81398 0.75605 0.54543 0.91484 0.94662 0.74562 0.01012 0.18889 0.23379 1.17419 0.81430 0.72311 0.73377 0.88933 0.91803 0.92399 0.17614 0.23584 0.23155 1.17440 0.81412 0.75157 0.54908 0.93491 0.91142 0.76085 0.12810 0.01359 0.24700 1.17441 0.81413 0.75469 0.54504 0.93998 0.91237 0.75210 0.09221 0.00049 0.25081 0.52085 0.28843 0.51648 0.24580 0.52044 0.29212 0.51271 0.28310 0.50587 0.25020 0.50587 0.25011 0.51287 0.22421 0.50774 0.26228 0.51208 0.26917 0.50765 0.26238 0.49511 0.17887 0.49540 0.18361 0.51638 0.25830 0.51577 0.25555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.028757 -0.684455 0.332574 -0.305318 0.259607 0.265932 0.458711 -0.080973 -0.608663 0.457512 -0.587127 -0.351342 -0.807057 -0.329744 -0.820244 -0.285054 -0.236235 0.190717 0.237721 0.187448 0.204180 0.243921 0.244021 0.262926 0.229976 0.218746 0.229965 0.326018 0.320993 0.225325 0.228677 0.00000 1.83527505e-01 -1.59592230e+00 2.42285218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4665 -4.0564 0.0616 4.0836 -83.5452 -83.6799 -106.4816 1.9349 -0.1143 -0.3749 7.6904 7.5557 -15.2460 1.9349 -0.1143 -0.3749 -25.1926 -47.4423 -0.5311 -13.4250 -1.2442 -0.0327 0.6686 6.1550 0.9777 0.2757 -3866.7506 -1348.9317 -129.7959 11.2855 4.8375 29.9136 6.1960 7.3509 11.8185 -884.5167 -801.9992 -302.5929 1.2628 1.5543 3.2312 0 -688.60348 9.31E-9 1.022E-4 5.7176113,5.6174487,-11.33506,1.4385279,-0.0849998,-0.2787652 C01 [X(C15H14N2)] 0.1835275 -1.5959223 0.0242285 @ -0.000184273 -0.000034715 -0.000002493 -0.000042492 -0.000022660 -0.000005779 0.000313009 -0.000059127 0.000068826 0.000113659 0.000020945 -0.000006963 -0.000215972 0.000030197 -0.000011607 0.000068374 -0.000164085 -0.000002072 -0.000149567 0.000059465 0.000041500 0.000244957 0.000119209 -0.000001670 -0.000266486 0.000103731 -0.000042481 0.000240536 0.000492116 -0.000089029 -0.000038473 -0.000274216 0.000040340 -0.000039256 0.000100637 0.000000063 0.000098296 0.000001420 -0.000028648 -0.000191435 -0.000046703 0.000008226 0.000137108 0.000040325 -0.000076785 0.000004403 -0.000075597 0.000002748 0.000059561 0.000062193 -0.000000913 0.000014593 -0.000049216 -0.000016853 -0.000025727 0.000004335 -0.000021352 0.000046372 -0.000032031 0.000005787 -0.000036851 -0.000016785 -0.000001646 -0.000036006 0.000002080 0.000005765 -0.000022353 -0.000003990 -0.000009158 0.000050114 0.000005857 -0.000003056 -0.000060797 -0.000072773 0.000009717 0.000027451 -0.000091880 0.000032019 -0.000092162 -0.000102462 0.000100586 -0.000023382 0.000007734 0.000004276 -0.000017744 -0.000008149 0.000004189 0.000019030 0.000002221 0.000000701 0.000005514 0.000001928 -0.000004240 208.17389999999995 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000038498 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32584.inp" -scrdir="/scratch/" chk=000038498-Freq.chk nprocshared=8 mem=31GB #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 000038498 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000103 0.010230 0.003405 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.781151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.0883724483 198 464 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280203 0.000000 2.493465 2.451748 0.000000 1.370898 3.757488 1.455355 0.000000 2.896032 1.384171 1.437943 2.480044 0.000000 2.494617 2.451416 2.477587 2.816483 1.439248 0.000000 2.412907 4.956474 2.505815 1.454231 3.807013 4.270690 0.000000 1.371961 3.756671 2.815310 2.345623 2.479970 1.455169 3.665373 0.000000 3.774635 2.922894 1.437289 2.494166 2.525162 3.817650 2.858253 4.249633 0.000000 4.247239 4.316705 2.471704 2.877612 3.798481 4.948420 2.484872 5.067131 1.394170 0.000000 3.681762 5.143879 2.837428 2.455711 4.274745 5.101768 1.393097 4.800751 2.437549 1.440224 0.000000 3.770754 2.933688 3.821287 4.249698 2.532956 1.436935 5.703190 2.487245 5.054551 6.280673 6.526225 0.000000 2.817705 6.294182 3.885811 2.556091 5.035991 5.170488 1.512214 4.188861 4.370456 3.878025 2.539627 6.538815 0.000000 2.403825 4.939406 4.254425 3.652919 3.790876 2.489142 4.815991 1.439120 5.688279 6.464407 6.067408 2.833477 4.988729 0.000000 5.762860 5.297480 3.873911 4.394116 5.070810 6.334528 3.853227 6.563957 2.545712 1.517093 2.554648 7.599609 5.091044 7.971713 0.000000 4.228651 4.327276 4.943103 5.054163 3.801094 2.467089 6.463218 2.858421 6.274180 7.411569 7.464349 1.394378 7.040526 2.449653 8.800121 0.000000 3.688654 5.169049 5.118737 4.811744 4.298174 2.859807 6.086209 2.467194 6.542659 7.490592 7.265186 2.451914 6.365202 1.392105 8.964682 1.434710 0.000000 4.690770 2.631630 2.209879 3.497573 2.791008 4.217464 3.955680 4.944164 1.097882 2.137989 3.425040 5.252308 5.467882 6.369720 2.724171 6.575933 7.057775 0.000000 4.561776 6.216775 3.935227 3.451460 5.372652 6.172061 2.151635 5.771842 3.422592 2.187552 1.097919 7.602494 2.742356 6.965596 2.732698 8.499722 8.218141 4.314637 0.000000 4.690459 2.650552 4.227980 4.949931 2.804058 2.210078 6.391931 3.492564 5.258485 6.586031 7.046359 1.097546 7.374228 3.930438 7.775856 2.141175 3.435009 5.225829 8.141799 0.000000 3.909610 7.124191 4.675256 3.483869 5.938951 6.205121 2.170243 5.281544 4.881410 4.088986 2.649726 7.595751 1.103899 6.087914 5.044003 8.137076 7.467099 5.952575 2.385694 8.394759 0.000000 2.775163 6.522011 4.222705 2.849717 5.221042 5.168710 2.165910 4.065680 4.871576 4.521169 3.271636 6.462806 1.104682 4.685468 5.772122 6.835343 6.056792 5.951742 3.519593 7.354912 1.799771 0.000000 2.772266 6.519002 4.220920 2.847901 5.218248 5.165550 2.165970 4.062520 4.870968 4.522157 3.273140 6.459556 1.104656 4.682280 5.774952 6.832005 6.053504 5.951226 3.522109 7.351871 1.799944 1.760771 0.000000 2.577029 5.882249 4.844962 3.944102 4.642540 3.463429 4.851323 2.164952 6.237914 6.821660 6.199673 3.927505 4.684385 1.094471 8.338200 3.457240 2.179650 7.035918 6.980272 5.024687 5.742739 4.277926 4.274969 0.000000 6.233018 6.016273 4.520778 4.895802 5.748039 6.964316 4.194124 7.108818 3.280006 2.178238 2.868026 8.248208 5.277969 8.486818 1.106970 9.416801 9.522943 3.499133 2.778451 8.455178 5.090778 6.104434 5.846162 8.790074 0.000000 6.291704 5.001947 4.102885 4.931800 5.071028 6.443820 4.663494 6.905968 2.667556 2.181900 3.483608 7.585503 6.011043 8.341755 1.103662 8.870450 9.207248 2.379207 3.808779 7.604415 6.066735 6.651541 6.654129 8.830521 1.786334 0.000000 6.228911 6.014680 4.518064 4.892383 5.745246 6.960483 4.191455 7.104449 3.278742 2.177664 2.866658 8.244147 5.275472 8.481955 1.107182 9.412187 9.517985 3.498508 2.778562 8.451410 5.089902 5.839213 6.104921 8.785083 1.777701 1.786132 0.000000 4.882788 1.014649 2.666530 4.105879 2.096914 3.378025 5.094131 4.574384 2.595252 3.942282 5.001745 3.948274 6.534577 5.842135 4.680126 5.341926 6.158010 1.956868 6.015664 3.608096 7.248912 6.853726 6.850862 6.732764 5.413644 4.225527 5.413482 0.000000 4.882418 1.014643 3.378015 4.574796 2.097135 2.665339 5.858981 4.104432 3.937457 5.331335 6.133128 2.607037 7.130711 5.077049 6.285949 3.958365 5.027758 3.588398 7.213317 1.977400 8.012838 7.293213 7.289681 6.105116 6.998679 5.930049 6.997103 1.737098 0.000000 5.323752 4.990429 5.928241 6.130280 4.691826 3.459189 7.548907 3.953866 7.206866 8.399362 8.521407 2.162427 8.134136 3.436777 9.748920 1.095484 2.195229 7.407912 9.567718 2.458547 9.231535 7.912185 7.908865 4.361365 10.379136 9.747571 10.374450 5.990249 4.430569 0.000000 4.565398 6.241300 6.185609 5.778695 5.393873 3.955432 6.978123 3.461080 7.615839 8.522917 8.214876 3.438159 7.090926 2.162578 10.010157 2.193615 1.095699 8.150697 9.126817 4.326241 8.178067 6.707459 6.704235 2.524729 10.549227 10.282790 10.544033 7.237332 6.042725 2.519790 0.000000 C15H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:15,13,16,17,12,14,11,9,10,7,6,3,8,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31N2NC3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s4;s1s6;s3;s9;s7s10;s6;s7;s8;s10;s12;s14s16;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s2;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9434997 0.3306539 0.2455973 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= 8515 NPrTT= 43764 LenC2= 7778 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.330667086920 -688.428116570719 -0.097449483799 -688.484706542798 -0.056589972079 -687.949463094742 0.535243448056 -688.547740724532 -0.598277629791 -688.600302352125 -0.052561627593 -688.603214337470 -0.002911985345 -688.603391867304 -0.000177529834 -688.603439039768 -0.000047172465 -688.603477878683 -0.000038838915 -688.603476934142 0.000000944540 -688.603478322021 -0.000001387878 -688.603478270692 0.000000051329 -688.603478410079 -0.000000139387 -688.603478411872 -0.000000001792 -688.603478412136 -0.000000000264 -688.603478412179 -0.000000000043 -688.603478412 17 6.850535825524e+02 -3.802058183795e+03 1.327312750382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 4160749568 MDV= 3966535694 LenX= 3966535694 LenY= 3966496049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 9.66D+02 2.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 3.02D+02 3.01D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 1.22D+00 1.26D-01. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 7.45D-04 2.76D-03. 67 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 7.33D-08 3.49D-05. 12 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 9.62D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 2.93D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.257 1.953 199.452 0.021 0.033 77.804 632.834 0.792 486.270 0.092 0.157 121.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.600S Sat May 6 02:20:07 2017 -14.02643 -13.97043 -9.96617 -9.93113 -9.92892 -9.91544 -9.91370 -9.91337 -9.91168 -9.90693 -9.90620 -9.90456 -9.90331 -9.89693 -9.89615 -9.89301 -9.87364 -0.86660 -0.84216 -0.77479 -0.75619 -0.71212 -0.70084 -0.68066 -0.66182 -0.62538 -0.61029 -0.58379 -0.56183 -0.54070 -0.51570 -0.50505 -0.49242 -0.46334 -0.45014 -0.42280 -0.40836 -0.40061 -0.39718 -0.38042 -0.37494 -0.37226 -0.36706 -0.35810 -0.35008 -0.34603 -0.33151 -0.31998 -0.31607 -0.30896 -0.30150 -0.29928 -0.29255 -0.26959 -0.22721 -0.21771 -0.21417 -0.18911 -0.16549 -0.08378 -0.04078 -0.02637 0.00902 0.02415 0.03588 0.07000 0.09517 0.09707 0.10907 0.11692 0.11991 0.13753 0.14547 0.14878 0.15438 0.15636 0.16692 0.17270 0.17699 0.17720 0.18227 0.19089 0.20139 0.20825 0.22448 0.22784 0.23518 0.24165 0.24794 0.25169 0.25614 0.26459 0.26807 0.27320 0.27352 0.28547 0.28785 0.29963 0.30672 0.32049 0.32303 0.33071 0.33260 0.34293 0.34414 0.36008 0.36267 0.36654 0.37130 0.37985 0.38624 0.39378 0.39769 0.40329 0.40608 0.41868 0.42106 0.42854 0.43334 0.43715 0.44377 0.45431 0.47329 0.48787 0.49341 0.49975 0.50572 0.51327 0.52197 0.55152 0.56134 0.58573 0.59113 0.59375 0.60621 0.62559 0.63250 0.65427 0.66144 0.68091 0.70810 0.71404 0.73010 0.73721 0.78812 0.80816 0.81129 0.84750 0.87084 0.89996 0.90015 0.91158 0.93717 0.95155 0.96520 0.98347 1.00268 1.01867 1.03359 1.04914 1.06441 1.07154 1.09257 1.09767 1.11292 1.13179 1.14855 1.15436 1.15761 1.20860 1.22330 1.23896 1.25864 1.28934 1.31931 1.33068 1.36499 1.40733 1.42513 1.47924 1.55122 22.27796 22.45912 22.52342 22.56785 22.58211 22.60881 22.63744 22.65269 22.67966 22.69003 22.70846 22.74423 22.76709 22.79022 22.81748 31.48031 31.60782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.028756 -0.684461 0.332581 -0.305329 0.259614 0.265923 0.458728 -0.080988 -0.608671 0.457528 -0.587138 -0.351336 -0.807059 -0.329732 -0.820245 -0.285053 -0.236236 0.190717 0.237721 0.187448 0.204181 0.243920 0.244021 0.262923 0.229977 0.218746 0.229963 0.326018 0.320993 0.225325 0.228678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.028756 -0.037450 0.332581 -0.305329 0.259614 0.265923 0.458728 -0.080988 -0.417954 0.457528 -0.349417 -0.163888 -0.114938 -0.066809 -0.141558 -0.059728 -0.007558 0.00000 -1.93067755e-01 -1.59497388e+00 -5.78686711e-04 3.13257330e+02 1.95298003e+00 1.99451578e+02 2.12498610e-02 3.28261039e-02 7.78036000e+01 -10.4888 -5.0235 -0.0008 -0.0005 -0.0004 5.7887 50.8341 78.0040 106.5712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8300 78.0031 106.5676 125.9450 137.0361 181.6188 182.6688 200.7073 257.0470 271.7894 314.6661 348.0668 360.0866 368.3130 372.7585 412.0685 441.6091 470.6466 521.0871 524.1603 533.9100 542.4712 546.6315 592.6444 613.7990 634.5342 661.9041 737.5179 752.8792 757.9292 803.2460 828.7024 846.4318 866.2644 872.0698 892.9786 943.5160 945.6217 969.5379 990.2223 1014.8561 1020.6152 1027.2806 1044.7408 1052.4378 1105.6903 1129.6895 1163.9811 1169.2139 1217.0025 1249.8358 1267.1591 1277.1507 1303.7031 1351.3260 1378.9402 1396.3543 1398.6060 1406.6782 1426.2187 1445.0972 1447.9443 1453.8092 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