Gaussian 09 GINC-KIMIK2065 CBGUSER 000141877 EM64L-G09RevD.01 14-Jul-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 194.16719999999992 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1582.inp" -scrdir="/scratch/" chk=000141877.chk nprocshared=4 mem=3GB #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 000141877 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 17 18 5 19 20 6 7 8 9 10 21 11 22 12 23 13 24 14 16 14 25 15 26 15 27 28 29 1.1622 1.5399 1.4913 1.0986 1.0988 1.502 1.0985 1.0986 1.3948 1.3949 1.3897 1.3897 1.395 1.0881 1.3949 1.0869 1.3949 1.0865 1.395 1.0864 1.3948 1.4287 1.3949 1.0861 1.3949 1.086 1.3949 1.0861 1.0875 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 2 2 2 3 3 3 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 14 14 14 15 15 15 4 17 18 17 18 18 5 19 20 19 20 20 6 7 7 8 9 9 10 21 21 11 22 22 12 23 23 13 24 24 14 16 16 14 25 25 15 26 26 15 27 27 11 28 28 13 29 29 114.08 109.4891 109.5807 109.5263 109.0818 104.6585 113.5808 109.6816 109.7384 109.5178 109.0715 104.8864 120.0271 119.9722 120.0007 119.6235 119.6336 120.7429 119.9973 119.8573 120.1453 120.0026 120.7041 119.2932 119.6301 120.9769 119.3928 119.6279 120.9695 119.4025 120.0037 120.029 119.9673 119.9975 119.9996 120.003 120.0038 120.002 119.9943 120.0012 120.0097 119.9891 119.9983 120.8739 119.1278 119.9942 120.0084 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 16 16 10 10 26 26 -1 -2 180.0052 estimate D2E/DX2|estimate D2E/DX2 179.9991 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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 6 6 16 16 7 7 25 25 8 8 26 26 9 9 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 16 14 16 14 25 14 25 15 26 15 26 15 27 15 27 11 28 11 28 10 28 10 28 13 29 13 29 12 29 12 29 175.4856 -61.6067 53.1153 -61.3865 61.5211 176.2432 52.8685 175.7762 -69.5018 -90.0008 89.9658 146.8915 -33.1419 32.8884 -147.145 -90.0119 90.0018 146.9905 -32.9958 32.7263 -147.2599 179.973 0.1222 0.0064 -179.8444 -179.9721 -0.1048 -0.0055 179.8619 -179.9995 0.1492 -0.0134 -179.8648 179.9939 -0.1364 0.0079 179.8776 -0.0068 -179.954 179.8435 -0.1037 0.0051 179.9579 -179.8642 0.0887 0.01 -179.9501 179.8637 -0.0964 0.0011 179.9551 -179.8707 0.0833 0.0063 -179.9787 179.9536 -0.0314 -0.0055 179.9798 -179.9583 0.0269 -0.0012 -179.9837 179.9589 -0.0236 -0.0044 179.9782 -179.9584 0.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6622 LenP2D= 22131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.56D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00739 0.00881 0.01588 0.01627 0.01713 0.02007 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.02170 0.02184 0.02194 0.02201 0.04160 0.04184 0.04956 0.05483 0.07706 0.08676 0.09239 0.12760 0.12811 0.15492 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16035 0.20621 0.21947 0.22001 0.22003 0.22017 0.23344 0.23473 0.23588 0.24964 0.24983 0.25738 0.26865 0.32294 0.33462 0.33818 0.33834 0.33847 0.34082 0.35021 0.35098 0.35147 0.35196 0.35226 0.35270 0.35273 0.35275 0.35277 0.41231 0.42234 0.42272 0.42581 0.42783 0.46082 0.46451 0.46476 0.46480 0.46485 0.46774 0.47239 0.48282 1.22872 RFO step: Lambda=-2.43896108D-06. 1 2 3 0.00121511 0.00000256 0.00000000 0.00000234 0.00000127 0.00000127 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 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 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 2.26176 2.95644 2.87233 2.09066 2.09055 2.87480 2.09160 2.09136 2.67353 2.68344 2.68177 2.68158 2.68604 2.07129 2.67008 2.07305 2.67022 2.07448 2.67019 2.07463 2.68766 2.72252 2.66344 2.06953 2.67260 2.07121 2.67261 2.07126 2.06810 2.07078 1.95575 1.89246 1.89172 1.92610 1.92860 1.86648 1.95272 1.89326 1.89243 1.92843 1.92796 1.86644 2.10610 2.10989 2.06655 2.10821 2.10803 2.06634 2.10875 2.09422 2.08020 2.11351 2.08064 2.08901 2.11044 2.08324 2.08947 2.11073 2.08327 2.08915 2.09547 2.09453 2.09318 2.10075 2.09408 2.08835 2.09639 2.09260 2.09419 2.09615 2.09286 2.09416 2.08132 2.09028 2.11158 2.08632 2.09829 2.09856 3.14219 3.14131 -3.13879 -1.00710 1.01387 -1.00862 1.12306 -3.13915 1.01160 -3.13990 -1.11893 -1.55205 1.55027 2.62030 -0.56057 0.55958 -2.62129 -1.55053 1.55295 2.62123 -0.55847 0.55952 -2.62019 3.09876 -0.04756 -0.00451 3.13235 -3.10039 0.04832 0.00280 -3.13168 3.10182 -0.04869 -0.00256 3.13012 -3.10161 0.04924 0.00277 -3.12957 0.00263 3.14135 -3.13427 0.00445 0.00084 -3.13721 3.13528 -0.00276 -0.00032 3.13649 -3.13297 0.00384 -0.00012 -3.13654 3.13220 -0.00423 0.00107 3.13797 -3.13765 -0.00076 -0.00278 -3.13961 3.13528 -0.00156 0.00302 3.13850 -3.13379 0.00169 -0.00280 -3.13828 3.13362 -0.00186 -0.00124 0.00041 -0.00015 -0.00010 -0.00007 -0.00007 -0.00009 -0.00006 -0.00003 -0.00001 -0.00009 -0.00003 0.00003 -0.00007 0.00012 -0.00009 0.00012 -0.00010 0.00013 -0.00011 -0.00010 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 0.00001 -0.00003 -0.00004 0.00003 0.00006 -0.00004 0.00006 -0.00005 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00008 -0.00003 0.00011 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00003 -0.00007 0.00008 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00006 -0.00011 0.00001 0.00000 -0.00001 -0.00010 0.00012 0.00001 0.00004 -0.00004 0.00004 0.00007 -0.00001 -0.00005 -0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00027 -0.00048 0.00015 -0.00002 0.00001 0.00032 -0.00002 -0.00001 0.00004 -0.00002 -0.00006 -0.00005 0.00006 -0.00008 0.00016 -0.00009 0.00019 -0.00011 0.00019 -0.00011 -0.00010 0.00008 0.00006 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00050 -0.00005 -0.00003 0.00012 0.00003 -0.00065 0.00046 -0.00001 0.00001 0.00007 -0.00001 -0.00058 0.00001 -0.00001 0.00001 -0.00006 -0.00006 0.00013 0.00004 -0.00020 0.00017 -0.00003 0.00012 -0.00009 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00009 -0.00005 0.00008 -0.00003 -0.00005 0.00007 -0.00003 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00008 0.00025 -0.00033 0.00002 -0.00001 -0.00001 -0.00104 0.00006 -0.00281 -0.00242 -0.00311 -0.00236 -0.00197 -0.00266 -0.00317 -0.00278 -0.00347 -0.00038 0.00034 -0.00075 -0.00003 -0.00005 0.00068 -0.00040 0.00034 -0.00076 -0.00001 -0.00008 0.00067 0.00075 0.00087 0.00004 0.00016 -0.00073 -0.00087 -0.00002 -0.00016 0.00074 0.00093 0.00001 0.00020 -0.00075 -0.00091 -0.00002 -0.00018 -0.00003 0.00000 -0.00015 -0.00012 -0.00001 -0.00008 0.00013 0.00005 0.00002 0.00011 -0.00017 -0.00008 0.00000 -0.00009 0.00017 0.00007 0.00000 0.00007 -0.00004 0.00004 0.00002 -0.00006 0.00010 0.00002 -0.00004 0.00008 -0.00013 -0.00002 0.00003 -0.00009 0.00012 0.00001 -0.00076 0.00194 -0.00065 -0.00028 -0.00024 -0.00057 -0.00027 -0.00018 -0.00013 -0.00002 -0.00016 -0.00006 -0.00004 -0.00012 0.00007 -0.00018 0.00005 -0.00018 0.00007 -0.00021 -0.00015 -0.00009 -0.00002 -0.00009 -0.00001 -0.00010 -0.00005 -0.00009 -0.00007 -0.00013 -0.00028 -0.00029 -0.00036 0.00033 0.00074 -0.00017 0.00002 -0.00048 -0.00024 0.00030 0.00063 -0.00026 0.00000 -0.00014 0.00015 -0.00025 -0.00008 0.00033 -0.00011 -0.00005 0.00016 -0.00004 0.00018 -0.00014 -0.00024 0.00028 -0.00004 -0.00018 0.00025 -0.00007 0.00001 0.00003 -0.00004 -0.00016 0.00002 0.00014 0.00006 0.00005 -0.00011 -0.00003 0.00013 -0.00011 0.00015 0.00016 -0.00031 0.00005 -0.00001 -0.00004 0.00067 0.00634 0.00184 0.00190 0.00121 0.00188 0.00193 0.00125 0.00133 0.00139 0.00070 -0.00050 -0.00021 -0.00018 0.00012 -0.00063 -0.00033 0.00020 0.00021 0.00060 0.00061 0.00034 0.00035 0.00022 -0.00012 -0.00006 -0.00040 -0.00007 -0.00009 0.00021 0.00019 -0.00019 -0.00012 -0.00019 -0.00013 0.00027 -0.00006 0.00027 -0.00006 -0.00004 -0.00053 0.00030 -0.00019 -0.00027 -0.00013 -0.00024 -0.00010 0.00020 -0.00003 0.00013 -0.00010 -0.00036 -0.00015 -0.00002 0.00018 -0.00001 0.00047 0.00048 0.00096 0.00016 -0.00032 0.00002 -0.00046 -0.00028 0.00033 -0.00005 0.00056 0.00036 -0.00025 0.00015 -0.00045 -0.00103 0.00147 -0.00049 -0.00030 -0.00023 -0.00025 -0.00029 -0.00019 -0.00009 -0.00004 -0.00022 -0.00011 0.00002 -0.00020 0.00023 -0.00027 0.00024 -0.00029 0.00026 -0.00032 -0.00025 0.00000 0.00004 -0.00012 0.00000 -0.00013 -0.00004 -0.00012 -0.00009 -0.00015 0.00023 -0.00034 -0.00038 0.00045 0.00078 -0.00082 0.00049 -0.00050 -0.00023 0.00037 0.00062 -0.00084 0.00002 -0.00015 0.00016 -0.00031 -0.00013 0.00046 -0.00008 -0.00025 0.00033 -0.00008 0.00031 -0.00023 -0.00032 0.00046 -0.00014 -0.00025 0.00042 -0.00016 -0.00004 0.00011 -0.00007 -0.00021 0.00009 0.00011 0.00006 0.00013 -0.00020 -0.00003 0.00023 -0.00020 0.00024 0.00041 -0.00064 0.00007 -0.00001 -0.00006 -0.00037 0.00640 -0.00097 -0.00053 -0.00190 -0.00048 -0.00004 -0.00141 -0.00183 -0.00140 -0.00277 -0.00088 0.00013 -0.00093 0.00009 -0.00067 0.00034 -0.00021 0.00055 -0.00016 0.00060 0.00026 0.00102 0.00097 0.00075 -0.00002 -0.00023 -0.00080 -0.00096 0.00019 0.00003 0.00055 0.00080 -0.00018 0.00007 -0.00048 -0.00097 0.00025 -0.00024 -0.00007 -0.00053 0.00015 -0.00031 -0.00028 -0.00021 -0.00012 -0.00005 0.00022 0.00008 -0.00004 -0.00017 -0.00035 -0.00025 0.00014 0.00025 -0.00001 0.00054 0.00044 0.00100 0.00019 -0.00038 0.00012 -0.00045 -0.00031 0.00041 -0.00018 0.00054 0.00038 -0.00034 0.00028 -0.00045 2.26073 2.95790 2.87184 2.09036 2.09032 2.87455 2.09131 2.09117 2.67344 2.68340 2.68155 2.68147 2.68606 2.07110 2.67032 2.07278 2.67046 2.07419 2.67045 2.07430 2.68741 2.72251 2.66348 2.06941 2.67260 2.07108 2.67257 2.07114 2.06801 2.07063 1.95598 1.89212 1.89134 1.92655 1.92938 1.86566 1.95321 1.89276 1.89221 1.92880 1.92858 1.86560 2.10612 2.10974 2.06672 2.10790 2.10790 2.06680 2.10867 2.09397 2.08053 2.11343 2.08094 2.08879 2.11012 2.08370 2.08934 2.11048 2.08368 2.08899 2.09543 2.09464 2.09310 2.10055 2.09417 2.08846 2.09645 2.09273 2.09399 2.09612 2.09308 2.09397 2.08155 2.09069 2.11094 2.08639 2.09827 2.09851 3.14182 3.14771 -3.13975 -1.00763 1.01197 -1.00910 1.12302 -3.14057 1.00977 -3.14130 -1.12170 -1.55294 1.55040 2.61938 -0.56048 0.55891 -2.62095 -1.55074 1.55350 2.62107 -0.55787 0.55977 -2.61917 3.09973 -0.04681 -0.00453 3.13212 -3.10119 0.04736 0.00299 -3.13164 3.10237 -0.04789 -0.00274 3.13019 -3.10208 0.04826 0.00302 -3.12981 0.00256 3.14082 -3.13412 0.00414 0.00056 -3.13742 3.13517 -0.00281 -0.00010 3.13657 -3.13300 0.00367 -0.00047 -3.13678 3.13234 -0.00397 0.00106 3.13851 -3.13721 0.00024 -0.00259 -3.14000 3.13539 -0.00201 0.00270 3.13890 -3.13397 0.00224 -0.00242 -3.13862 3.13389 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001238 0.000116 0.005039 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.110361e-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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 3 4 17 18 5 19 20 6 7 8 9 10 21 11 22 12 23 13 24 14 16 14 25 15 26 15 27 28 29 1.1969 1.5645 1.52 1.1063 1.1063 1.5213 1.1068 1.1067 1.4148 1.42 1.4191 1.419 1.4214 1.0961 1.4129 1.097 1.413 1.0978 1.413 1.0978 1.4222 1.4407 1.4094 1.0952 1.4143 1.096 1.4143 1.0961 1.0944 1.0958 -DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 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 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 2 2 2 2 2 2 3 3 3 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 14 14 14 15 15 15 4 17 18 17 18 18 5 19 20 19 20 20 6 7 7 8 9 9 10 21 21 11 22 22 12 23 23 13 24 24 14 16 16 14 25 25 15 26 26 15 27 27 11 28 28 13 29 29 112.0561 108.4297 108.3876 110.3575 110.5005 106.9416 111.8828 108.4755 108.4285 110.4909 110.4639 106.9389 120.6705 120.8876 118.4048 120.7917 120.781 118.3924 120.8227 119.9901 119.1867 121.0952 119.2118 119.6917 120.9192 119.3609 119.7179 120.9359 119.3623 119.6996 120.0617 120.0079 119.9301 120.3644 119.9817 119.6536 120.1142 119.8971 119.9881 120.1006 119.912 119.9867 119.2507 119.7642 120.9845 119.5373 120.223 120.2388 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 16 10 26 -1 180.0342 -DE/DX|=|-0.0001 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 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 6 6 16 16 7 7 25 25 8 8 26 26 9 9 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 7 6 7 6 7 8 9 8 9 8 9 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 16 14 16 14 25 14 25 15 26 15 26 15 27 15 27 11 28 11 28 10 28 10 28 13 29 13 29 12 29 12 -179.8392 -57.7027 58.0903 -57.7898 64.3468 -179.8602 57.9604 -179.9031 -64.1101 -88.926 88.8237 150.1322 -32.1181 32.0616 -150.1886 -88.8391 88.9774 150.1855 -31.9981 32.0579 -150.1257 177.5461 -2.725 -0.2585 179.4704 -177.639 2.7685 0.1606 -179.4319 177.7211 -2.7896 -0.1464 179.3429 -177.709 2.821 0.1588 -179.3112 0.1506 179.9861 -179.5805 0.255 0.048 -179.7487 179.6385 -0.1581 -0.0182 179.7077 -179.5057 0.2202 -0.0066 -179.7104 179.4617 -0.2421 0.0614 179.7923 -179.7742 -0.0434 -0.1592 -179.8867 179.6381 -0.0894 0.1729 179.8227 -179.5528 0.0971 -0.1606 -179.8104 179.5429 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.977613 0.000000 6.650703 1.539948 0.000000 4.836783 1.491313 2.543520 0.000000 7.887854 2.545204 1.502005 3.878690 0.000000 3.503752 2.500221 3.372492 1.394762 4.666680 0.000000 5.380525 2.499621 3.371534 1.394867 4.721405 2.415898 0.000000 8.015746 3.364489 2.500139 4.655154 1.389672 5.119680 5.725535 0.000000 9.086488 3.364525 2.500256 4.710532 1.389658 5.726172 5.265212 2.415929 0.000000 2.590886 3.781964 4.601872 2.415950 5.980056 1.394975 2.789640 6.470339 6.994622 0.000000 4.836038 3.781535 4.601124 2.416021 6.022801 2.789756 1.394878 6.959535 6.622481 2.415911 0.000000 9.322682 4.592518 3.781991 5.965849 2.407003 6.467659 6.991791 1.394898 2.789741 7.833668 8.271628 0.000000 10.257982 4.592633 3.782120 6.009248 2.407029 6.957711 6.620193 2.789725 1.394973 8.272075 7.990200 2.415950 0.000000 3.502567 4.281077 5.106389 2.789763 6.558100 2.416040 2.415989 7.278496 7.379598 1.394775 1.394902 8.640602 8.726022 0.000000 10.363414 5.096877 4.281462 6.543127 2.779458 7.275352 7.376232 2.416044 2.416136 8.639925 8.724970 1.394857 1.394924 9.286800 0.000000 1.162209 4.945584 5.677084 3.722629 6.977767 2.445769 4.218316 7.249060 8.112546 1.428676 3.722120 8.590217 9.330485 2.444837 9.541872 0.000000 6.819849 1.098646 2.169646 2.127508 2.808720 3.340767 2.639486 3.808483 3.179821 4.498527 4.005322 4.839129 4.361736 4.762121 5.067348 5.750128 0.000000 5.868037 1.098804 2.170939 2.121980 2.746196 2.631601 3.337012 3.131295 3.713875 3.997696 4.493510 4.288276 4.730549 4.755474 4.967540 4.949328 1.739361 0.000000 7.066939 2.171974 1.098460 2.815398 2.136607 3.822573 3.195179 3.340901 2.639495 4.856132 4.379353 4.498720 4.005506 5.085778 4.762395 6.037929 2.510582 3.076877 0.000000 6.067824 2.172824 1.098625 2.753298 2.131045 3.147643 3.727950 2.630354 3.337635 4.307337 4.747923 3.996584 4.493783 4.987002 4.755092 5.192712 3.076762 2.566360 1.741738 0.000000 3.490091 2.705162 3.427650 2.154202 4.507024 1.088149 3.401090 4.661832 5.714458 2.157458 3.877901 5.970205 6.823992 3.403138 6.932614 2.672835 3.669007 2.441430 4.125933 3.029319 0.000000 6.467333 2.718455 3.440035 2.162216 4.622647 3.405545 1.086883 5.796391 4.877466 3.876461 2.147221 6.957840 6.213216 3.396150 7.135514 5.305129 2.465077 3.681075 3.044051 4.046127 4.304795 0.000000 7.253836 3.433487 2.717198 4.511095 2.160056 4.676205 5.728230 1.086479 3.404557 5.987354 6.840577 2.147977 3.876158 6.950598 3.396486 6.590490 4.125644 3.027001 3.680894 2.453038 4.042199 5.998600 0.000000 9.234625 3.433506 2.717248 4.612427 2.159924 5.796427 4.877314 3.404463 1.086429 6.959789 6.215101 3.876126 2.148106 7.138135 3.396604 8.190974 3.030692 4.034286 2.462988 3.680345 5.984968 4.299798 4.309027 0.000000 5.650020 4.652135 5.402863 3.400202 6.791470 3.875811 2.154088 7.829015 7.236885 3.400121 1.086055 9.109191 8.605683 2.154145 9.453087 4.596594 4.706669 5.437461 5.016219 5.627401 4.963955 2.469699 7.791282 6.692657 0.000000 9.633900 5.394658 4.652674 6.709396 3.392135 7.039713 7.831408 2.154120 3.875783 8.391477 9.065824 1.086042 3.400118 9.312976 2.154002 9.005819 5.727443 4.938125 5.441976 4.697247 6.404198 7.886956 2.471197 4.962163 9.954848 0.000000 11.197628 5.394933 4.652963 6.778038 3.392249 7.826922 7.234380 3.875806 2.154303 9.109183 8.605316 3.400110 1.086081 9.453685 2.154040 10.232390 4.999231 5.610740 4.707024 5.438132 7.774546 6.690458 4.962235 2.471554 9.123431 4.296962 0.000000 3.501645 5.368475 6.158920 3.877174 7.624129 3.407395 3.395580 8.333012 8.439010 2.164433 2.145972 9.703173 9.794438 1.087501 10.363340 2.683764 5.825853 5.824031 6.086217 5.987613 4.309750 4.283924 7.968655 8.165114 2.467347 10.357947 10.509731 0.000000 11.368883 6.147697 5.367459 7.606518 3.865455 8.324661 8.435306 3.400229 3.400256 9.697398 9.792471 2.154114 2.154058 10.360253 1.085997 10.573311 6.068358 5.963897 5.827227 5.819752 7.943558 8.164354 4.291709 4.291771 10.509568 2.480920 2.480742 11.438847 0.000000 1.3830319 0.2061968 0.1824444 -9.92564 -9.92336 -9.92154 -9.91190 -9.90803 -9.90499 -9.90482 -9.90468 -9.90329 -9.90287 -9.90266 -0.85344 -0.81606 -0.79329 -0.74702 -0.71837 -0.70605 -0.68375 -0.65763 -0.60057 -0.59635 -0.55730 -0.55424 -0.52899 -0.49819 -0.46857 -0.45773 -0.44958 -0.42193 -0.41637 -0.40741 -0.39447 -0.38476 -0.38343 -0.37216 -0.36432 -0.35698 -0.33957 -0.33071 -0.32481 -0.31326 -0.31300 -0.30457 -0.30030 -0.29647 -0.29320 -0.24800 -0.24238 -0.23228 -0.22316 -0.07957 -0.05589 -0.03884 -0.03373 -0.00310 0.03260 0.06798 0.08123 0.08992 0.09518 0.10766 0.11113 0.11387 0.11631 0.12657 0.13088 0.13929 0.14916 0.15302 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0.81401 0.75227 0.53113 0.92871 0.93369 0.77757 0.13395 0.13514 0.24256 1.17434 0.81402 0.75232 0.52869 0.92330 0.93860 0.77822 0.06644 0.20283 0.24427 1.17426 0.81400 0.75795 0.35008 0.92379 0.90300 0.83047 -0.19056 -0.16176 0.19119 1.17438 0.81411 0.75705 0.50432 0.92333 0.94440 0.75912 -0.01130 0.11747 0.23064 1.17438 0.81411 0.75659 0.50545 0.92004 0.94376 0.76035 -0.00489 0.13004 0.23336 1.17438 0.81411 0.75645 0.50582 0.92789 0.93570 0.76062 0.06590 0.06096 0.23258 1.17435 0.81400 0.75364 0.56143 0.95058 0.91238 0.76742 0.19237 0.04262 0.22560 1.17438 0.81414 0.75525 0.51631 0.93786 0.91899 0.77016 0.14454 -0.02438 0.23858 1.17455 0.81356 0.78519 0.31135 0.85859 0.90635 0.80065 0.22045 0.19884 0.20794 0.51640 0.25541 0.51630 0.25077 0.51711 0.25910 0.51685 0.25541 0.51715 0.21346 0.51960 0.23008 0.52080 0.23660 0.52111 0.23850 0.51929 0.24076 0.52083 0.24801 0.52095 0.24868 0.51681 0.22010 0.52039 0.24550 3.2197 3.6092 -0.1905 4.8403 -106.4295 -90.4438 -98.1612 -18.2908 -2.3503 1.6560 -8.0847 7.9011 0.1837 -18.2908 -2.3503 1.6560 127.1387 30.7232 0.3035 45.6583 98.1217 -8.0306 -13.9248 -3.8788 -0.2580 -3.2182 -6720.8970 -1008.4883 -182.0182 -523.2127 -95.7398 -163.1401 7.7326 11.0150 -4.6145 -1394.2863 -1212.2743 -212.7888 36.0433 -2.2792 20.6244 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088425 0.000000 6.710292 1.564479 0.000000 4.924764 1.519973 2.558091 0.000000 8.017733 2.556556 1.521278 3.905992 0.000000 3.567716 2.550638 3.394270 1.414772 4.737044 0.000000 5.456267 2.557891 3.400043 1.420017 4.741491 2.435032 0.000000 8.247160 3.396435 2.557065 4.740720 1.419133 5.267868 5.807733 0.000000 9.222428 3.397476 2.556841 4.739345 1.419030 5.801673 5.269407 2.437771 0.000000 2.637565 3.860682 4.630050 2.466310 6.056243 1.421392 2.818716 6.637491 7.068402 0.000000 4.909296 3.860603 4.629904 2.466846 6.054264 2.822966 1.412946 7.069412 6.631117 2.443007 0.000000 9.588947 4.625639 3.859093 6.052084 2.463998 6.629238 7.066948 1.413019 2.820175 8.016829 8.377445 0.000000 10.441642 4.626398 3.859038 6.050993 2.464099 7.061899 6.630501 2.820471 1.413005 8.377958 8.010085 2.443880 0.000000 3.566694 4.378129 5.144156 2.858795 6.623333 2.463431 2.448727 7.435261 7.428740 1.422249 1.409433 8.804282 8.798749 0.000000 10.609862 5.136165 4.372492 6.615454 2.851798 7.421916 7.424936 2.449922 2.449745 8.799453 8.795496 1.414281 1.414285 9.417063 0.000000 1.196871 5.028438 5.709283 3.779240 7.073113 2.478757 4.259399 7.444086 8.209845 1.440694 3.761568 8.812390 9.469698 2.478525 9.741360 0.000000 6.963151 1.106330 2.183101 2.168929 2.769728 3.412365 2.712337 3.774220 3.150462 4.604183 4.104897 4.791729 4.316271 4.884005 5.019376 5.863222 0.000000 6.003424 1.106271 2.182506 2.170698 2.770392 2.707276 3.420610 3.149201 3.777109 4.108401 4.606265 4.316240 4.794746 4.889652 5.021145 5.061547 1.777944 0.000000 7.041867 2.184068 1.106828 2.772442 2.172143 3.773359 3.154032 3.420344 2.712970 4.796015 4.320387 4.604707 4.105471 5.026068 4.882066 5.983044 2.525831 3.087846 0.000000 6.096066 2.183356 1.106700 2.774708 2.171704 3.151252 3.781831 2.712976 3.419592 4.323993 4.801185 4.105330 4.604232 5.033571 4.881740 5.201488 3.087738 2.522777 1.778657 0.000000 3.534072 2.761803 3.477339 2.180187 4.624555 1.096081 3.434040 4.856718 5.844931 2.177442 3.918935 6.186207 6.990781 3.450618 7.140424 2.692165 3.744943 2.511747 4.117086 3.039315 0.000000 6.553247 2.758125 3.472871 2.177243 4.616665 3.428839 1.097010 5.837683 4.846187 3.915702 2.176096 6.981693 6.174491 3.439086 7.129451 5.356382 2.506026 3.742109 3.035262 4.116421 4.341806 0.000000 7.512302 3.471656 2.758990 4.619624 2.178697 4.848854 5.841879 1.097769 3.433721 6.185939 6.989094 2.177072 3.918203 7.145622 3.442395 6.816235 4.111683 3.031498 3.743471 2.507589 4.255508 6.073289 0.000000 9.315882 3.473786 2.758731 4.617366 2.178682 5.834317 4.848511 3.433817 1.097845 6.984880 6.176865 3.917979 2.176925 7.133709 3.442212 8.235042 3.035589 4.115774 2.507100 3.742590 6.078613 4.244789 4.342323 0.000000 5.732290 4.734292 5.435298 3.455557 6.812363 3.918086 2.177684 7.927067 7.224445 3.436570 1.095151 9.196693 8.596888 2.170992 9.497536 4.645933 4.806523 5.554493 4.964647 5.693840 5.014061 2.503610 7.932889 6.631008 0.000000 9.941779 5.431719 4.733332 6.811535 3.453523 7.224612 7.926121 2.177574 3.916192 8.606188 9.198796 1.096039 3.438525 9.509465 2.179688 9.266457 5.685003 4.960694 5.553618 4.807159 6.641909 7.926825 2.503536 5.013982 10.070555 0.000000 11.367361 5.432947 4.733288 6.809884 3.453683 7.920304 7.224416 3.916512 2.177742 9.197686 8.597222 3.438537 1.096063 9.500416 2.179697 10.355701 4.961706 5.688862 4.807202 5.553101 7.935449 6.629361 5.014232 2.503515 9.079422 4.346437 0.000000 3.542599 5.472432 6.198394 3.953138 7.691191 3.452916 3.445946 8.493930 8.489721 2.183088 2.184568 9.872782 9.869139 1.094390 10.498038 2.700914 5.960612 5.963247 6.028700 6.033473 4.349700 4.349417 8.168136 8.160498 2.514700 10.562575 10.556579 0.000000 11.638602 6.191975 5.468266 7.684647 3.947606 8.483154 8.485913 3.443824 3.443801 9.870389 9.866022 2.182021 2.182193 10.499330 1.095811 10.792044 6.022126 6.023992 5.958467 5.958103 8.166635 8.155175 4.347929 4.347920 10.553099 2.513700 2.513954 11.582837 0.000000 1.3733220 0.1993053 0.1772726 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6593 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.016078975011 -633.083908664759 -0.067829689749 -633.169474439800 -0.085565775040 -632.787696913492 0.381777526308 -633.217745564710 -0.430048651219 -633.254283613450 -0.036538048740 -633.254656567827 -0.000372954377 -633.254716366205 -0.000059798378 -633.254729898714 -0.000013532509 -633.254686076621 0.000043822092 -633.254686014727 0.000000061894 -633.254686242992 -0.000000228264 -633.254686275657 -0.000000032665 -633.254686279261 -0.000000003604 -633.254686280250 -0.000000000989 -633.254686280280 -0.000000000030 -633.254686280301 -0.000000000021 -633.254686280 17 6.308369413233e+02 -3.286129761894e+03 1.113898882263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26671006e+00 1.41995740e+00 -7.49374924e-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 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 -0.044305893 -0.059046566 0.003069205 0.008476502 -0.001700942 -0.010655280 -0.004171436 -0.000171492 0.008978966 0.011394227 -0.002034258 -0.002118281 -0.024492759 0.005603301 0.005448605 0.007558738 -0.007896032 -0.001285664 -0.001871906 0.010572473 0.002255590 0.003384369 -0.012899520 -0.002487303 0.008199780 0.010466886 -0.001948715 -0.008603495 -0.012365572 0.001164892 -0.004273290 0.007976997 0.002056925 0.003378923 -0.011973254 -0.001980944 0.007751552 0.009893190 -0.001611427 -0.015441541 0.013560584 0.004025959 0.013060876 -0.002421561 -0.002748573 0.037271482 0.050361772 -0.002672182 0.003836020 0.005271591 -0.000691627 0.003021864 -0.006250449 -0.000989444 -0.002144818 0.006378406 0.001440624 -0.004712336 -0.005151156 0.000756801 0.001328997 -0.004584035 -0.001267050 0.005309042 0.003864573 -0.001217206 -0.005747789 -0.003947079 0.001584584 -0.003824905 0.005842050 0.001755692 -0.003072890 0.005270154 0.000878633 0.002494126 -0.006374002 -0.000675954 0.004752759 0.004960012 -0.000474951 -0.005126745 -0.001912470 0.000602507 0.006570547 -0.001293602 -0.001194381 0.059046566 0.012181448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.262699670617 -633.265925726989 -0.003226056372 -633.265965462817 -0.000039735828 -633.265976692467 -0.000011229649 -633.265988940736 -0.000012248270 -633.265882370707 0.000106570029 -633.265882482470 -0.000000111763 -633.265882472728 0.000000009742 -633.265882519655 -0.000000046927 -633.265882530030 -0.000000010375 -633.265882530572 -0.000000000542 -633.265882530619 -0.000000000047 -633.265882530616 0.000000000003 -633.265882531 13 6.298072237340e+02 -3.259458780178e+03 1.101174583772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 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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 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 29 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 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 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 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|29 H 1S|2S 1.16045 0.82962 0.95325 0.76640 0.90901 0.96502 0.82699 0.19737 0.18272 0.23156 1.17428 0.81411 0.72215 0.70912 0.85532 0.93830 0.87648 0.08104 0.28158 0.13357 1.17428 0.81412 0.72240 0.70774 0.86361 0.93497 0.86864 0.08779 0.27756 0.13203 1.17443 0.81395 0.75911 0.38839 0.90620 0.91316 0.75369 -0.15825 -0.26755 0.18409 1.17442 0.81398 0.75730 0.39318 0.89582 0.91481 0.76237 -0.15665 -0.25412 0.18462 1.17438 0.81390 0.75063 0.60271 0.89965 0.94416 0.76599 0.11480 0.23845 0.23537 1.17441 0.81403 0.75417 0.56167 0.92010 0.92780 0.75773 0.11856 0.13519 0.23535 1.17440 0.81405 0.75178 0.55235 0.91761 0.92204 0.77084 0.11750 0.13716 0.24702 1.17440 0.81405 0.75172 0.55097 0.91196 0.92621 0.77246 0.06451 0.18829 0.25091 1.17432 0.81406 0.75606 0.38265 0.90752 0.89319 0.82485 -0.17388 -0.16690 0.19514 1.17441 0.81414 0.75664 0.51728 0.91068 0.93881 0.75812 -0.01213 0.11753 0.23132 1.17442 0.81415 0.75603 0.52098 0.90877 0.93443 0.75889 0.00487 0.11723 0.23713 1.17442 0.81415 0.75593 0.52067 0.91595 0.92727 0.75900 0.05906 0.06687 0.23389 1.17440 0.81403 0.75411 0.57782 0.94250 0.89975 0.76175 0.18237 0.04314 0.22951 1.17442 0.81418 0.75501 0.53412 0.92948 0.90804 0.76497 0.14234 -0.02290 0.24162 1.17460 0.81363 0.78740 0.34337 0.85020 0.88848 0.78851 0.21310 0.19192 0.21452 0.51261 0.25933 0.51261 0.25647 0.51312 0.26313 0.51298 0.26038 0.51348 0.22487 0.51507 0.24376 0.51604 0.25227 0.51626 0.25418 0.51479 0.25006 0.51600 0.25831 0.51610 0.25902 0.51311 0.22724 0.51575 0.25507 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 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 -0.022382 -0.585951 -0.583146 0.532801 0.514274 -0.540039 -0.398996 -0.404742 -0.405491 0.392981 -0.206801 -0.226901 -0.227210 -0.379398 -0.241274 -0.265720 0.228055 0.230923 0.223755 0.226635 0.261646 0.241175 0.231692 0.229561 0.235155 0.225690 0.224874 0.259653 0.229183 0.00000 1.32789905e+00 1.39886506e+00 -1.19703581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3752 3.5556 -0.3043 4.9119 -107.9675 -90.0376 -99.0752 -18.5198 -2.2550 2.1924 -8.9408 8.9892 -0.0484 -18.5198 -2.2550 2.1924 147.1439 27.4746 -1.2311 45.1923 101.4372 -12.3081 -12.8928 -4.5044 -1.8620 -4.3197 -7014.3248 -1002.0751 -194.2675 -555.2441 -82.9322 -156.5330 14.8018 19.8611 -0.1650 -1428.0379 -1262.7012 -215.9193 53.3852 5.4133 20.5629 0 -633.2658825 4.316E-9 2.3E-4 -6.6472399,6.6832331,-0.0359932,-13.7690453,-1.6765062,1.6299817 C01 [X(C15H13N1)] 1.3278991 1.3988651 -0.1197036 @ 0.000808084 0.000939031 -0.000033066 -0.000574873 0.000133232 -0.000345930 0.000474170 -0.000122339 0.000313362 0.000091868 -0.000069513 0.000069290 0.000168670 -0.000035786 -0.000097377 0.000023641 -0.000061138 -0.000026834 0.000243391 0.000009511 -0.000077520 -0.000355589 -0.000015521 0.000104790 -0.000293834 0.000134198 0.000132282 0.000012967 0.000068469 0.000075883 -0.000172463 0.000158238 0.000043934 0.000097002 -0.000048092 -0.000039318 0.000127781 0.000025996 -0.000035455 0.000017704 -0.000247883 -0.000075157 0.000068822 -0.000003350 0.000043081 -0.000869812 -0.000902650 -0.000053964 0.000025121 -0.000122731 0.000019401 0.000105354 0.000099385 0.000014885 -0.000064433 -0.000100074 -0.000036686 -0.000052936 0.000113166 0.000014885 0.000023204 0.000077179 0.000006745 -0.000084270 -0.000046283 0.000027177 0.000091336 0.000050536 -0.000031988 0.000071457 -0.000083631 -0.000038345 0.000012399 -0.000038617 -0.000008017 0.000011101 0.000051030 0.000009432 0.000002160 -0.000047938 0.000006919 0.000043648 0.000071134 0.000019008 -0.000051670 0.000014439 -0.000001414 194.16719999999992 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000141877 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000141877-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141877 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 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 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 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 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| 0.000939 0.000232 0.034633 0.010378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.467540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.2110654147 186 436 186 55 55 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 29 29 29 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088425 0.000000 6.710292 1.564479 0.000000 4.924765 1.519973 2.558090 0.000000 8.017733 2.556556 1.521278 3.905992 0.000000 3.567716 2.550637 3.394269 1.414772 4.737044 0.000000 5.456267 2.557891 3.400043 1.420017 4.741492 2.435033 0.000000 8.247161 3.396435 2.557065 4.740720 1.419133 5.267868 5.807733 0.000000 9.222428 3.397476 2.556841 4.739345 1.419030 5.801673 5.269407 2.437771 0.000000 2.637565 3.860683 4.630051 2.466310 6.056243 1.421393 2.818717 6.637491 7.068403 0.000000 4.909296 3.860603 4.629904 2.466846 6.054264 2.822967 1.412946 7.069412 6.631117 2.443007 0.000000 9.588948 4.625639 3.859093 6.052084 2.463998 6.629237 7.066949 1.413019 2.820175 8.016830 8.377445 0.000000 10.441642 4.626398 3.859038 6.050993 2.464099 7.061899 6.630501 2.820471 1.413005 8.377958 8.010085 2.443879 0.000000 3.566694 4.378129 5.144156 2.858795 6.623333 2.463432 2.448728 7.435261 7.428739 1.422249 1.409433 8.804282 8.798749 0.000000 10.609863 5.136166 4.372493 6.615454 2.851798 7.421916 7.424937 2.449921 2.449746 8.799454 8.795497 1.414281 1.414285 9.417064 0.000000 1.196872 5.028437 5.709283 3.779240 7.073113 2.478757 4.259400 7.444086 8.209845 1.440693 3.761568 8.812390 9.469697 2.478526 9.741360 0.000000 6.963151 1.106330 2.183102 2.168929 2.769728 3.412365 2.712337 3.774220 3.150463 4.604184 4.104897 4.791729 4.316271 4.884005 5.019376 5.863223 0.000000 6.003424 1.106271 2.182506 2.170697 2.770392 2.707276 3.420609 3.149201 3.777109 4.108402 4.606265 4.316240 4.794746 4.889652 5.021145 5.061546 1.777944 0.000000 7.041867 2.184068 1.106828 2.772442 2.172143 3.773359 3.154032 3.420343 2.712969 4.796016 4.320388 4.604707 4.105471 5.026068 4.882066 5.983044 2.525832 3.087845 0.000000 6.096066 2.183356 1.106699 2.774707 2.171704 3.151252 3.781831 2.712976 3.419592 4.323993 4.801186 4.105330 4.604231 5.033571 4.881741 5.201487 3.087738 2.522776 1.778657 0.000000 3.534072 2.761803 3.477339 2.180187 4.624555 1.096080 3.434040 4.856718 5.844931 2.177442 3.918935 6.186208 6.990781 3.450618 7.140424 2.692165 3.744943 2.511746 4.117086 3.039314 0.000000 6.553247 2.758125 3.472871 2.177243 4.616665 3.428839 1.097010 5.837683 4.846187 3.915702 2.176096 6.981693 6.174490 3.439086 7.129451 5.356382 2.506026 3.742109 3.035262 4.116421 4.341806 0.000000 7.512303 3.471656 2.758990 4.619624 2.178697 4.848853 5.841879 1.097769 3.433722 6.185939 6.989094 2.177072 3.918203 7.145622 3.442395 6.816235 4.111684 3.031499 3.743471 2.507588 4.255508 6.073289 0.000000 9.315882 3.473786 2.758731 4.617366 2.178683 5.834317 4.848511 3.433816 1.097844 6.984880 6.176865 3.917978 2.176925 7.133709 3.442212 8.235041 3.035589 4.115774 2.507100 3.742590 6.078612 4.244789 4.342323 0.000000 5.732290 4.734292 5.435298 3.455557 6.812363 3.918087 2.177683 7.927067 7.224444 3.436570 1.095150 9.196693 8.596887 2.170991 9.497537 4.645933 4.806523 5.554492 4.964647 5.693841 5.014061 2.503610 7.932889 6.631009 0.000000 9.941779 5.431718 4.733332 6.811534 3.453522 7.224610 7.926120 2.177573 3.916192 8.606188 9.198796 1.096039 3.438524 9.509465 2.179688 9.266456 5.685003 4.960694 5.553617 4.807158 6.641908 7.926824 2.503535 5.013981 10.070554 0.000000 11.367362 5.432948 4.733288 6.809884 3.453683 7.920304 7.224416 3.916512 2.177742 9.197687 8.597222 3.438537 1.096063 9.500416 2.179697 10.355701 4.961706 5.688862 4.807202 5.553101 7.935449 6.629361 5.014232 2.503515 9.079422 4.346436 0.000000 3.542599 5.472432 6.198394 3.953137 7.691191 3.452917 3.445946 8.493930 8.489721 2.183087 2.184568 9.872782 9.869139 1.094390 10.498039 2.700915 5.960612 5.963247 6.028700 6.033473 4.349700 4.349417 8.168136 8.160498 2.514699 10.562575 10.556579 0.000000 11.638602 6.191975 5.468266 7.684647 3.947605 8.483154 8.485913 3.443823 3.443801 9.870390 9.866022 2.182020 2.182193 10.499330 1.095810 10.792044 6.022126 6.023992 5.958467 5.958102 8.166634 8.155175 4.347928 4.347920 10.553099 2.513699 2.513955 11.582837 0.000000 C15H13N 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 0 194.16719999999992 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,3,2,6,16,5,4,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,14.3,15.3,16.1/rA:29N1CCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s10;s2;s2;s3;s3;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3733219 0.1993053 0.1772726 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= 7503 NPrTT= 38601 LenC2= 6593 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -633.051891261316 -633.103298311054 -0.051407049739 -633.162767569194 -0.059469258140 -632.919168807560 0.243598761634 -633.250008401032 -0.330839593472 -633.264893754155 -0.014885353123 -633.265912903705 -0.001019149550 -633.265971164176 -0.000058260472 -633.265982333595 -0.000011169418 -633.265891120475 0.000091213120 -633.265890168071 0.000000952404 -633.265891419556 -0.000001251485 -633.265891412883 0.000000006672 -633.265891461475 -0.000000048591 -633.265891464729 -0.000000003255 -633.265891464857 -0.000000000128 -633.265891464858 -0.000000000001 -633.265891464858 0.000000000001 -633.265891465 18 6.298071805998e+02 -3.259458638772e+03 1.101174501292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.01D-15 1.11D-09 XBig12= 4.21D+02 1.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.01D-15 1.11D-09 XBig12= 1.33D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 8.01D-15 1.11D-09 XBig12= 7.15D-01 7.55D-02. 87 vectors produced by pass 3 Test12= 8.01D-15 1.11D-09 XBig12= 4.06D-04 2.40D-03. 60 vectors produced by pass 4 Test12= 8.01D-15 1.11D-09 XBig12= 7.33D-08 5.68D-05. 7 vectors produced by pass 5 Test12= 8.01D-15 1.11D-09 XBig12= 8.07D-12 4.04D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.11D-09 XBig12= 2.01D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.415 -14.571 178.156 17.763 4.033 77.971 393.957 -48.655 394.804 46.331 11.322 123.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.400S 2017-07-14T16:07:02.000+02:00 -14.01883 -9.95904 -9.95143 -9.93721 -9.93355 -9.93215 -9.92965 -9.92839 -9.92030 -9.91577 -9.91239 -9.91108 -9.91086 -9.90969 -9.90947 -9.90916 -0.84053 -0.80574 -0.78294 -0.74072 -0.71266 -0.70103 -0.67804 -0.65472 -0.59770 -0.59237 -0.55446 -0.55017 -0.52654 -0.49516 -0.46389 -0.45770 -0.44560 -0.41845 -0.41701 -0.40563 -0.39370 -0.37950 -0.37783 -0.37378 -0.36151 -0.35303 -0.33914 -0.33158 -0.32015 -0.31523 -0.30846 -0.30370 -0.30112 -0.29805 -0.29421 -0.24655 -0.24040 -0.23029 -0.22176 -0.08605 -0.06093 -0.04257 -0.03992 -0.01637 0.02187 0.06528 0.07817 0.08239 0.09119 0.09793 0.10464 0.10912 0.11451 0.12385 0.12598 0.13372 0.14205 0.14970 0.15346 0.15749 0.16449 0.16717 0.17376 0.19428 0.19983 0.21613 0.22933 0.23204 0.23848 0.25487 0.25661 0.26160 0.26479 0.26754 0.28361 0.29017 0.29834 0.30520 0.30967 0.32112 0.32242 0.33318 0.33890 0.34378 0.34587 0.36331 0.36632 0.36807 0.37395 0.37794 0.38521 0.38993 0.39639 0.39941 0.40183 0.40893 0.41856 0.42453 0.42841 0.43694 0.44537 0.45478 0.46660 0.47055 0.47522 0.49680 0.50838 0.53306 0.54015 0.56651 0.57073 0.59810 0.60772 0.61616 0.62306 0.63104 0.63802 0.64536 0.65693 0.67158 0.71224 0.72573 0.73963 0.76374 0.79020 0.80303 0.84822 0.90349 0.90917 0.91089 0.91701 0.93465 0.93916 0.96397 0.98540 1.02082 1.02945 1.04118 1.07247 1.08040 1.08927 1.10972 1.14497 1.15194 1.21683 1.22276 1.25549 1.28026 1.30203 1.32701 1.34990 1.39579 1.44855 1.50145 22.26162 22.34239 22.50016 22.52182 22.53850 22.54895 22.60471 22.62129 22.64729 22.66855 22.67008 22.67883 22.68971 22.75936 22.77327 31.47985 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 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 -0.022386 -0.585970 -0.583164 0.532812 0.514281 -0.540046 -0.398996 -0.404741 -0.405500 0.392967 -0.206809 -0.226908 -0.227206 -0.379387 -0.241271 -0.265712 0.228059 0.230929 0.223761 0.226640 0.261650 0.241177 0.231694 0.229566 0.235159 0.225694 0.224873 0.259652 0.229182 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 N C C C C C C C C C C C C C C C -0.022386 -0.126982 -0.132763 0.532812 0.514281 -0.278396 -0.157818 -0.173047 -0.175935 0.392967 0.028350 -0.001215 -0.002333 -0.119735 -0.012089 -0.265712 0.00000 1.31472982e+00 -1.41186467e+00 1.12179691e-01 2.35415105e+02 -1.45705658e+01 1.78155896e+02 1.77630464e+01 4.03257264e+00 7.79707418e+01 -13.4534 -0.0005 -0.0004 0.0001 4.4650 8.4228 10.8495 28.7381 35.9791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6571 28.6428 35.8678 56.8919 107.9010 143.1530 149.4334 229.1502 284.4383 308.7404 362.1415 383.1634 402.8730 453.1113 460.0397 506.6740 520.2553 557.8780 590.8489 617.7940 641.1717 700.1363 704.8491 717.9448 759.6571 787.2783 806.3200 827.6475 854.0646 899.9242 919.8790 928.6345 933.9882 976.4601 987.4761 990.0027 992.4749 992.9571 994.8395 1005.8899 1027.1111 1075.2715 1097.4157 1142.1356 1159.8663 1172.7292 1185.6135 1187.1740 1216.3834 1247.8624 1268.7898 1272.3251 1312.1154 1322.0675 1327.8275 1376.2277 1382.4290 1426.7508 1440.6860 1471.2943 1475.8080 1484.3379 1489.0032 1586.1431 1593.1118 1609.7049 1614.4523 2174.2539 2986.6532 2997.1959 3036.1224 3063.7209 3111.4778 3112.8330 3124.2512 3130.8545 3139.7168 3143.2498 3148.2242 3162.1508 3169.8627 4.2430 4.6958 3.2120 4.4130 5.2685 5.9482 5.8596 4.7871 3.6885 2.2262 2.7997 4.4493 2.8182 8.2807 3.7226 3.4229 5.7937 6.9478 4.5494 6.3641 5.9587 2.2940 1.8432 3.4915 2.0275 1.1953 1.9702 2.3673 1.2471 2.0695 1.4405 2.2268 1.4184 1.3900 5.8730 6.2485 1.7056 1.4737 1.3555 3.5080 2.1883 1.5950 1.6013 1.1974 1.6477 1.0517 1.0882 1.1135 2.4894 2.5606 1.2373 1.5983 1.2646 1.3944 1.2545 7.7235 7.9509 2.9155 2.1813 1.7067 1.4347 2.1899 1.1046 5.8023 6.0427 6.1621 6.1786 12.6324 1.0590 1.0596 1.1014 1.1050 1.0881 1.0870 1.0887 1.0900 1.0926 1.0955 1.0914 1.1014 1.0990 0.0002 0.0023 0.0024 0.0084 0.0361 0.0718 0.0771 0.1481 0.1758 0.1250 0.2163 0.3849 0.2695 1.0017 0.4642 0.5177 0.9239 1.2740 0.9357 1.4311 1.4433 0.6625 0.5395 1.0603 0.6893 0.4365 0.7547 0.9554 0.5360 0.9875 0.7182 1.1314 0.7290 0.7808 3.3741 3.6083 0.9899 0.8561 0.7904 2.0913 1.3602 1.0866 1.1362 0.9203 1.3060 0.8522 0.9012 0.9246 2.1702 2.3493 1.1736 1.5244 1.2828 1.4360 1.3031 8.6188 8.9526 3.4967 2.6675 2.1768 1.8411 2.8427 1.4430 8.6008 9.0359 9.4074 9.4884 35.1848 5.5656 5.6084 5.9820 6.1108 6.2066 6.2058 6.2609 6.2952 6.3457 6.3772 6.3731 6.4888 6.5060 0.7625 1.1811 0.0756 0.0446 0.1890 2.0926 1.9082 0.2210 2.0579 0.0184 0.4757 0.1478 0.0004 0.0501 0.6542 25.9933 3.0223 0.2004 3.9328 0.0447 0.3286 12.4726 69.2977 1.5582 30.8655 0.9163 51.7843 8.2547 0.0018 2.7359 9.0713 3.0793 7.7137 0.0028 0.1578 0.2442 0.4460 0.7527 0.5060 1.6674 6.8834 11.2659 1.4890 7.3736 4.8319 0.1592 0.2842 0.1105 0.0514 1.5571 0.1003 11.6177 0.4776 0.5264 0.0916 1.3834 0.0456 8.1411 6.3524 6.3422 12.2872 18.2781 13.8069 13.3411 1.8175 13.1243 10.4006 34.9236 5.4096 50.6468 0.5889 22.4455 8.4455 13.1225 8.0260 7.5147 5.8003 41.3480 10.1973 26.2378 11.0178 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 -0.08 -0.03 0.17 0.00 0.06 -0.02 0.02 -0.03 -0.02 0.00 0.04 -0.04 0.02 -0.03 0.00 -0.03 0.02 0.04 0.04 0.04 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