Gaussian 09 GINC-KIMIK2033 CBGUSER 000210882 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-556.inp" -scrdir="/scratch/" chk=000210882.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210882 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 14 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 4 10 11 6 7 19 4 5 7 16 17 6 8 9 18 12 20 13 21 14 22 23 24 25 26 13 27 28 15 29 1.5053 1.5061 1.4919 1.4047 1.4112 0.9999 1.49 1.445 1.3865 1.1168 1.1132 1.4374 1.4068 1.4096 1.0778 1.3848 1.0871 1.3836 1.0842 1.4473 1.1209 1.1183 1.1035 1.0991 1.1027 1.4196 1.0878 1.0892 1.2048 1.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 10 6 6 7 4 4 5 1 1 1 3 3 16 3 3 6 2 2 5 2 2 3 5 5 12 6 6 13 1 1 1 14 14 22 1 1 1 24 24 25 8 8 13 9 9 12 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 19 19 5 7 7 3 16 17 16 17 17 6 8 8 5 9 9 3 18 18 12 20 20 13 21 21 14 22 23 22 23 23 24 25 26 25 26 26 13 27 27 12 28 28 109.5167 110.913 110.9901 108.3872 125.9171 125.6954 125.8031 126.5087 107.6736 110.0612 108.1863 112.9895 108.5168 110.2665 106.651 106.8643 134.2045 118.9312 107.6687 130.299 122.0323 109.4061 122.1373 128.4511 118.8709 119.935 121.1941 117.1738 120.9902 121.836 110.5454 107.5961 113.2561 108.8815 109.6359 106.7544 108.8991 114.9623 108.811 108.143 107.2805 108.4829 121.4073 120.0839 118.5088 121.5845 119.8783 118.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 10 14 10 14 14 15 14 15 15 29 15 29 26 26 26 26 -1 -1 -2 -2 180.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1502 180.202 179.8642 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 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 7 7 19 19 6 6 19 19 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 5 5 5 5 20 20 6 6 21 21 8 8 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 3 16 17 3 16 17 14 22 23 14 22 23 24 25 26 24 25 26 5 9 5 9 3 18 3 18 1 16 17 1 16 17 6 8 6 8 2 18 2 18 2 9 2 9 12 20 12 20 13 21 13 21 13 27 13 27 12 28 12 28 9 28 9 28 167.5703 49.1561 -68.6839 -69.5902 171.9956 54.1555 -173.3657 -54.5876 63.1524 63.8407 -177.3813 -59.6412 57.3075 -64.1871 173.9431 179.2906 57.796 -64.0738 -0.1104 179.9069 179.7239 -0.2588 0.0791 179.2895 -179.7557 -0.5453 141.9599 -99.8294 16.6449 -39.6041 78.6066 -164.9191 178.6284 -1.3045 -0.0523 -179.9852 -178.684 2.1697 -0.0153 -179.1615 0.1 -179.9155 -179.955 0.0295 179.9424 -0.0666 0.0158 -179.9932 179.9417 -0.0815 -0.0388 179.938 -0.0505 179.972 179.9586 -0.0189 0.0041 179.9967 -179.9725 0.0201 0.0414 -179.9514 -179.9807 0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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= 7021 NPrTT= 35868 LenC2= 6382 LenP2D= 21549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00404 0.00480 0.00806 0.01338 0.01549 0.01662 0.01707 0.01764 0.01845 0.01981 0.01989 0.02032 0.02079 0.02135 0.02157 0.02192 0.02238 0.02408 0.03397 0.05077 0.06393 0.06612 0.07009 0.07075 0.07562 0.07632 0.08512 0.09913 0.13309 0.14479 0.14972 0.15969 0.16000 0.16000 0.16005 0.16007 0.16036 0.16044 0.16208 0.16291 0.18737 0.19503 0.21933 0.22460 0.22673 0.22955 0.23641 0.24313 0.24699 0.25613 0.26801 0.31449 0.31734 0.31796 0.32104 0.32844 0.33110 0.33513 0.33600 0.33872 0.34911 0.35093 0.35173 0.35317 0.35535 0.35980 0.36402 0.37207 0.39194 0.41353 0.41555 0.42321 0.42867 0.43397 0.43816 0.46492 0.47102 0.47789 0.49000 1.02840 RFO step: Lambda=-1.35783065D-07. 1 2 3 0.00117240 0.00000103 0.00000000 0.00000038 0.00000015 0.00000015 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 A51 A52 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 2.81231 2.80976 2.79713 2.64544 2.65185 1.92244 2.85272 2.74528 2.63473 2.09674 2.11927 2.72567 2.68635 2.66894 2.05556 2.66131 2.07113 2.66412 2.07117 2.78872 2.09315 2.12150 2.08282 2.11532 2.08401 2.69693 2.07077 2.07078 2.32961 2.03093 1.93797 1.96410 1.95911 1.90768 2.18923 2.18612 2.21796 2.20012 1.86445 1.96067 1.87318 1.95022 1.91645 1.90630 1.85358 1.87331 2.33739 2.07248 1.86759 2.27798 2.13762 1.91174 2.13054 2.24079 2.07754 2.10666 2.09898 2.04981 2.12367 2.10971 1.97802 1.88407 1.95436 1.89637 1.88465 1.86223 1.90548 1.96566 1.91225 1.89004 1.89734 1.89187 2.11467 2.08996 2.07855 2.11424 2.08543 2.08352 3.17039 3.13660 3.16378 3.13337 2.84983 0.74164 -1.28371 -1.22057 2.95443 0.92908 -2.99266 -0.89146 1.15329 1.07499 -3.10699 -1.06223 0.97457 -1.12552 3.05059 -3.10718 1.07592 -1.03116 -0.00179 -3.14115 3.12174 -0.01762 0.00326 3.12979 -3.12031 0.00623 2.59876 -1.60134 0.42467 -0.58687 1.49622 -2.76096 3.10658 -0.03749 0.00218 3.14129 -3.10821 0.04966 -0.00332 -3.12863 -0.00025 3.13933 -3.13980 -0.00022 -3.13654 0.00671 0.00235 -3.13758 3.13761 -0.00405 -0.00145 3.14008 -0.00283 3.13996 3.13711 -0.00329 0.00100 3.14144 -3.14052 -0.00009 0.00114 -3.13930 3.14154 0.00110 0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00006 0.00000 -0.00001 -0.00011 -0.00007 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00007 -0.00003 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00036 0.00019 -0.00005 -0.00010 -0.00001 -0.00008 0.00002 0.00011 -0.00014 0.00011 -0.00004 -0.00004 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00012 0.00004 -0.00008 0.00012 -0.00009 -0.00007 0.00000 -0.00002 -0.00005 -0.00003 -0.00048 -0.00015 -0.00018 0.00006 0.00002 -0.00008 0.00005 0.00006 -0.00010 0.00005 -0.00006 -0.00025 0.00013 -0.00003 0.00017 0.00007 -0.00007 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00010 0.00008 -0.00005 0.00010 -0.00005 -0.00001 0.00010 -0.00009 0.00019 -0.00013 -0.00017 -0.00012 -0.00009 0.00033 -0.00007 -0.00006 -0.00021 -0.00001 0.00039 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 -0.00003 0.00006 0.00007 -0.00038 -0.00001 -0.00023 0.00126 0.00111 0.00108 0.00051 0.00036 0.00033 -0.00102 -0.00115 -0.00092 -0.00029 -0.00041 -0.00019 0.00082 0.00093 0.00113 -0.00011 0.00000 0.00020 -0.00022 -0.00006 0.00006 0.00021 0.00019 0.00009 -0.00008 -0.00018 -0.00055 -0.00050 -0.00025 -0.00033 -0.00029 -0.00003 0.00014 0.00014 -0.00005 -0.00004 -0.00027 -0.00015 -0.00009 0.00003 0.00016 0.00002 0.00015 0.00001 -0.00002 0.00007 -0.00001 0.00008 -0.00020 -0.00012 -0.00002 0.00006 0.00001 0.00001 -0.00008 -0.00007 0.00002 0.00003 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00006 0.00001 0.00004 -0.00003 -0.00004 -0.00006 -0.00003 0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00006 -0.00002 0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00008 0.00000 -0.00002 -0.00006 -0.00012 -0.00032 -0.00020 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00004 -0.00012 0.00002 0.00001 0.00015 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00001 0.00010 -0.00011 0.00011 -0.00009 0.00000 -0.00010 -0.00001 0.00008 -0.00001 -0.00002 -0.00009 -0.00009 0.00022 0.00001 0.00001 -0.00008 0.00008 -0.00001 -0.00008 0.00009 0.00004 0.00040 0.00001 0.00007 -0.00014 -0.00005 0.00004 -0.00060 -0.00051 -0.00042 0.00027 0.00016 0.00020 0.00081 0.00070 0.00074 0.00005 0.00018 0.00025 -0.00057 -0.00044 -0.00037 0.00118 0.00060 0.00073 0.00015 -0.00101 -0.00046 -0.00056 -0.00001 0.00075 0.00058 0.00064 0.00074 0.00057 0.00063 0.00031 -0.00010 0.00032 -0.00009 0.00041 -0.00018 0.00040 -0.00018 -0.00092 -0.00039 -0.00058 -0.00006 0.00050 0.00032 0.00005 -0.00012 0.00072 0.00039 0.00005 -0.00028 -0.00005 -0.00008 0.00013 0.00009 -0.00005 -0.00016 0.00028 0.00017 0.00004 0.00016 0.00008 0.00019 0.00026 0.00042 0.00020 -0.00001 -0.00013 -0.00005 -0.00014 -0.00001 0.00012 -0.00013 0.00013 0.00001 -0.00008 -0.00013 -0.00003 0.00002 -0.00006 0.00004 -0.00004 -0.00002 -0.00009 0.00003 -0.00010 0.00015 -0.00013 -0.00015 -0.00001 -0.00004 -0.00011 -0.00015 -0.00081 -0.00034 -0.00022 0.00005 0.00002 -0.00007 0.00009 0.00003 -0.00012 0.00001 -0.00018 -0.00023 0.00014 0.00012 0.00014 0.00009 -0.00009 -0.00001 -0.00007 0.00005 0.00002 0.00005 -0.00010 0.00006 -0.00005 0.00017 -0.00013 0.00000 0.00021 -0.00021 0.00031 -0.00022 -0.00017 -0.00022 -0.00010 0.00040 -0.00008 -0.00009 -0.00029 -0.00010 0.00061 -0.00001 0.00007 -0.00014 0.00007 -0.00004 -0.00010 0.00015 0.00011 0.00002 0.00000 -0.00016 0.00112 0.00106 0.00112 -0.00009 -0.00015 -0.00010 -0.00075 -0.00099 -0.00072 0.00052 0.00029 0.00055 0.00086 0.00111 0.00138 -0.00068 -0.00044 -0.00017 0.00097 0.00054 0.00079 0.00036 -0.00081 -0.00037 -0.00064 -0.00020 0.00020 0.00008 0.00040 0.00040 0.00028 0.00060 0.00045 0.00005 0.00028 -0.00012 0.00014 -0.00033 0.00032 -0.00016 -0.00076 -0.00037 -0.00043 -0.00004 0.00048 0.00039 0.00004 -0.00004 0.00052 0.00027 0.00004 -0.00022 -0.00004 -0.00006 0.00005 0.00002 -0.00003 -0.00013 0.00022 0.00012 0.00003 0.00013 0.00006 0.00015 2.81256 2.81018 2.79734 2.64543 2.65172 1.92239 2.85258 2.74527 2.63485 2.09661 2.11941 2.72567 2.68627 2.66881 2.05553 2.66133 2.07107 2.66416 2.07112 2.78870 2.09306 2.12153 2.08272 2.11547 2.08388 2.69678 2.07076 2.07075 2.32950 2.03079 1.93717 1.96376 1.95889 1.90773 2.18925 2.18605 2.21805 2.20016 1.86433 1.96069 1.87301 1.94999 1.91659 1.90643 1.85372 1.87341 2.33730 2.07248 1.86752 2.27802 2.13764 1.91179 2.13043 2.24086 2.07749 2.10684 2.09885 2.04981 2.12387 2.10950 1.97832 1.88385 1.95419 1.89615 1.88455 1.86263 1.90540 1.96557 1.91196 1.88994 1.89795 1.89186 2.11474 2.08982 2.07862 2.11420 2.08532 2.08366 3.17050 3.13662 3.16378 3.13321 2.85095 0.74270 -1.28259 -1.22066 2.95427 0.92898 -2.99342 -0.89245 1.15257 1.07552 -3.10670 -1.06168 0.97543 -1.12441 3.05197 -3.10786 1.07548 -1.03132 -0.00082 -3.14061 3.12252 -0.01726 0.00244 3.12942 -3.12095 0.00603 2.59896 -1.60126 0.42506 -0.58647 1.49650 -2.76036 3.10703 -0.03744 0.00246 3.14116 -3.10807 0.04933 -0.00300 -3.12879 -0.00101 3.13896 -3.14023 -0.00026 -3.13606 0.00711 0.00239 -3.13763 3.13813 -0.00378 -0.00141 3.13986 -0.00287 3.13989 3.13716 -0.00327 0.00097 3.14131 -3.14030 0.00004 0.00117 -3.13917 -3.14159 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.006532 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405495e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 4 10 11 6 7 19 4 5 7 16 17 6 8 9 18 12 20 13 21 14 22 23 24 25 26 13 27 28 15 29 1.4882 1.4869 1.4802 1.3999 1.4033 1.0173 1.5096 1.4527 1.3942 1.1095 1.1215 1.4424 1.4216 1.4123 1.0878 1.4083 1.096 1.4098 1.096 1.4757 1.1076 1.1227 1.1022 1.1194 1.1028 1.4272 1.0958 1.0958 1.2328 1.0747 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 10 6 6 7 4 4 5 1 1 1 3 3 16 3 3 6 2 2 5 2 2 3 5 5 12 6 6 13 1 1 1 14 14 22 1 1 1 24 24 25 8 8 13 9 9 12 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 11 11 7 19 19 5 7 7 3 16 17 16 17 17 6 8 8 5 9 9 3 18 18 12 20 20 13 21 21 14 22 23 22 23 23 24 25 26 25 26 26 13 27 27 12 28 28 111.0377 112.5348 112.2487 109.3021 125.4336 125.2555 127.0796 126.0578 106.8251 112.3382 107.3256 111.7392 109.8047 109.2232 106.2022 107.333 133.9223 118.7446 107.0048 130.5185 122.4766 109.5346 122.0707 128.3881 119.0343 120.7028 120.2628 117.4454 121.6772 120.8773 113.3321 107.9494 111.9764 108.6538 107.9823 106.6977 109.1759 112.6241 109.5638 108.2914 108.7094 108.396 121.1619 119.7458 119.0923 121.1371 119.4862 119.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A49 A50 A51 10 14 10 14 15 14 15 29 15 26 26 26 -1 -1 -2 181.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7138 181.2714 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 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 7 7 19 19 6 6 19 19 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 5 5 5 5 20 20 6 6 21 21 8 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 3 16 17 3 16 17 14 22 23 14 22 23 24 25 26 24 25 26 5 9 5 9 3 18 3 18 1 16 17 1 16 17 6 8 6 8 2 18 2 18 2 9 2 9 12 20 12 20 13 21 13 21 13 27 13 27 12 28 12 28 9 28 9 163.2834 42.4929 -73.5509 -69.9334 169.2761 53.2323 -171.4669 -51.077 66.0789 61.5926 -178.0174 -60.8616 55.8388 -64.4873 174.7861 -178.0284 61.6455 -59.081 -0.1025 -179.9746 178.8624 -1.0097 0.1865 179.3238 -178.7806 0.3567 148.8978 -91.7499 24.3317 -33.6253 85.727 -158.1914 177.9941 -2.1482 0.1248 179.9826 -178.0874 2.8453 -0.1901 -179.2574 -0.0142 179.8705 -179.8973 -0.0126 -179.7105 0.3846 0.1346 -179.7704 179.7719 -0.2319 -0.0831 179.913 -0.1621 179.9063 179.7432 -0.1883 0.0575 179.9913 -179.9387 -0.0049 0.0652 -179.8687 -180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300062 0.000000 2.454561 2.283371 0.000000 1.505293 3.729702 1.490033 0.000000 3.757060 2.294504 1.445048 2.612964 0.000000 4.675466 1.404655 2.315039 3.761582 1.437389 0.000000 2.971380 1.411150 1.386467 2.569175 2.286255 2.283617 0.000000 4.582173 3.616161 2.627208 3.303755 1.406845 2.449858 3.678492 0.000000 6.026393 2.553677 3.664376 5.047833 2.490458 1.409601 3.667975 2.865841 0.000000 1.506134 5.726731 3.768712 2.459510 5.022279 6.065281 4.360197 5.648997 7.402683 0.000000 1.491870 4.565813 3.006278 2.468763 4.001253 4.833800 3.478601 4.709953 6.062797 2.470601 0.000000 5.910435 4.154736 3.815857 4.667579 2.403768 2.771187 4.620241 1.384773 2.446791 7.024732 5.922139 0.000000 6.519569 3.741958 4.216673 5.383949 2.803881 2.383823 4.614450 2.445715 1.383574 7.788737 6.501963 1.419555 0.000000 2.427537 6.540144 4.859395 3.742232 6.179577 7.073940 5.165077 6.915816 8.438202 1.447250 2.933741 8.267603 8.939138 0.000000 3.485936 7.377145 5.893130 4.885242 7.230776 8.025985 6.030327 8.023537 9.393211 2.652001 3.737333 9.354336 9.964620 1.204818 0.000000 2.136000 4.171370 2.127058 1.116791 3.186715 4.266609 3.003949 3.823371 5.532685 2.593539 3.419212 5.152543 5.869764 3.923358 5.080922 0.000000 2.194130 4.404864 2.146783 1.113247 2.742760 4.104357 3.445683 2.938678 5.220264 2.824417 2.726445 4.313424 5.273989 4.178594 5.346833 1.788583 0.000000 2.898995 2.184291 2.223161 2.964588 3.340544 3.306903 1.077801 4.712911 4.651286 4.168611 3.521439 5.695451 5.668655 4.726888 5.456617 3.262634 3.990814 0.000000 5.067768 0.999897 3.243684 4.646697 3.262246 2.149572 2.153536 4.529647 2.915006 6.488616 5.291141 4.902586 4.250617 7.174914 7.915208 5.038578 5.377639 2.569886 0.000000 4.419066 4.459481 2.958316 3.117637 2.165005 3.440119 4.230054 1.087064 3.952896 5.251620 4.582150 2.158391 3.436400 6.582264 7.726840 3.589470 2.428221 5.174410 5.422565 0.000000 6.807757 2.879839 4.488607 5.936014 3.473900 2.176295 4.203195 3.950027 1.084198 8.226920 6.819788 3.438449 2.161551 9.179092 10.072486 6.395375 6.208782 5.064122 2.863277 5.037086 0.000000 2.132047 5.864449 3.936670 2.628751 5.208906 6.234789 4.486318 5.851243 7.580204 1.120916 3.422952 7.227658 7.982507 2.097842 3.191884 2.265282 3.114503 4.253405 6.610334 5.457116 8.394296 0.000000 2.202081 6.344239 4.210563 2.785197 5.261546 6.462098 5.054969 5.619918 7.715211 1.118316 2.776674 6.984654 7.912515 2.105450 3.203875 2.985193 2.693964 5.043621 7.184653 5.032772 8.621278 1.797164 0.000000 2.123672 3.766548 2.623846 2.679052 3.418583 4.028977 2.912469 4.241271 5.195814 3.421972 1.103539 5.318819 5.721753 3.925883 4.669644 3.725519 2.997733 3.112033 4.447996 4.348195 5.886351 4.240614 3.782677 0.000000 2.194946 5.268853 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6.853383 8.992678 10.253527 3.683673 4.569353 10.306621 10.872798 2.236525 1.031710 6.086373 6.358611 6.200299 8.632919 8.720608 10.885905 4.176599 4.191633 5.440891 4.994239 3.764436 11.032730 11.938150 0.000000 1.7656325 0.2731624 0.2511123 -9.92283 -9.90565 -9.89903 -9.89862 -9.89563 -9.89322 -9.89288 -9.89161 -9.89151 -9.88910 -0.89097 -0.83789 -0.76406 -0.72489 -0.69867 -0.66686 -0.65540 -0.63788 -0.62953 -0.56521 -0.55607 -0.53137 -0.49692 -0.48636 -0.47928 -0.43688 -0.42980 -0.42663 -0.42152 -0.40959 -0.38721 -0.38233 -0.37305 -0.36521 -0.36272 -0.34513 -0.33595 -0.32516 -0.31686 -0.30862 -0.29290 -0.28932 -0.24376 -0.24079 -0.23658 -0.19609 -0.17708 -0.17030 -0.03790 -0.00592 0.00189 0.02081 0.03125 0.05862 0.09078 0.09964 0.10848 0.11340 0.11805 0.12387 0.12647 0.13526 0.13810 0.14656 0.15189 0.15783 0.16322 0.16917 0.17099 0.17953 0.18835 0.19768 0.20770 0.21178 0.22101 0.22969 0.23178 0.25220 0.25951 0.26007 0.27742 0.27900 0.28765 0.29176 0.29690 0.30836 0.30978 0.32854 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15959 0.83068 0.84594 0.77911 0.86915 1.18511 0.90139 0.08702 0.39799 0.03922 1.15912 0.83117 0.82550 0.72333 0.98086 0.99498 1.14878 0.14180 0.15290 0.45625 1.17426 0.81393 0.74523 0.36987 0.89947 0.89779 0.83706 -0.19878 -0.15226 0.24350 1.17430 0.81412 0.72656 0.68634 0.82891 0.91088 0.90691 0.06509 0.20557 0.17614 1.17429 0.81381 0.74980 0.46676 0.90382 0.92083 0.81229 -0.08282 -0.07608 0.21098 1.17433 0.81394 0.75929 0.31050 0.92730 0.83194 0.83335 -0.08688 0.01174 0.19577 1.17434 0.81410 0.75068 0.54132 0.83075 0.94339 0.82440 0.14179 0.15475 0.24133 1.17433 0.81401 0.75038 0.53064 0.92856 0.93041 0.78027 0.12713 0.14307 0.24482 1.17430 0.81413 0.74738 0.51319 0.90757 0.94172 0.80092 0.07722 0.12875 0.25305 1.17429 0.81421 0.73386 0.65463 0.81968 0.91576 0.92618 0.05095 0.17717 0.17402 1.17426 0.81431 0.73199 0.70623 0.96354 0.93922 0.78573 0.23332 0.21630 0.09029 1.17436 0.81413 0.75173 0.51086 0.91487 0.92928 0.78255 0.01374 0.12447 0.24433 1.17438 0.81416 0.75370 0.51269 0.93269 0.91103 0.77841 0.13820 -0.04434 0.24631 1.17455 0.81381 0.76333 0.22988 0.91575 0.82407 0.81733 -0.00872 0.10654 0.14183 1.17447 0.81401 0.74115 0.52159 0.93260 0.83740 0.82808 0.18694 0.23714 0.23338 0.51041 0.26828 0.51476 0.28423 0.51583 0.19114 0.50209 0.19866 0.52053 0.24577 0.52031 0.24711 0.50411 0.26036 0.50630 0.28667 0.51113 0.23581 0.51579 0.28774 0.51222 0.23843 0.52016 0.25641 0.51937 0.25678 0.51945 0.19309 0.3513 -0.9627 -0.1399 1.0343 -85.6555 -75.9967 -91.0721 -5.3607 -0.9787 2.6234 -1.4141 8.2447 -6.8306 -5.3607 -0.9787 2.6234 17.3678 -27.9564 6.8696 26.1707 -22.7819 -22.8900 -14.7298 -1.6831 -0.0716 -4.1940 -4484.2930 -571.4787 -287.0093 116.0029 70.2759 -56.9414 -4.7479 -11.1106 -7.0919 -869.0520 -905.5001 -178.3221 40.3519 -6.8926 -8.2482 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 0 184.15249999999997 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336786 0.000000 2.490259 2.285078 0.000000 1.488210 3.746762 1.509596 0.000000 3.831356 2.284985 1.452741 2.652136 0.000000 4.749824 1.399905 2.332250 3.802553 1.442361 0.000000 2.994580 1.403296 1.394239 2.588530 2.286244 2.286414 0.000000 4.679638 3.620895 2.645069 3.354135 1.421554 2.464409 3.693469 0.000000 6.114837 2.554118 3.685484 5.096358 2.502554 1.412342 3.672421 2.884879 0.000000 1.486863 5.726780 3.784841 2.452389 5.076132 6.108244 4.354892 5.738433 7.461310 0.000000 1.480179 4.625437 3.069481 2.468629 4.168315 4.986463 3.480381 4.940310 6.255519 2.463387 0.000000 6.036526 4.176889 3.857120 4.741329 2.438727 2.798889 4.653542 1.408305 2.470836 7.140260 6.194993 0.000000 6.641631 3.767130 4.259045 5.456015 2.836809 2.411977 4.645830 2.469846 1.409790 7.889345 6.758083 1.427155 0.000000 2.475199 6.588531 4.926964 3.778526 6.294997 7.176724 5.199568 7.074734 8.562243 1.475728 2.978748 8.458550 9.113997 0.000000 3.585188 7.485811 6.013239 4.962958 7.403854 8.191191 6.119124 8.240964 9.583715 2.708072 3.837566 9.609869 10.208001 1.232778 0.000000 2.104601 4.222227 2.155223 1.109547 3.183139 4.294943 3.083549 3.788354 5.552753 2.532549 3.395470 5.143500 5.883232 3.905590 5.102131 0.000000 2.169974 4.413273 2.156709 1.121471 2.795816 4.150383 3.448961 3.021103 5.282294 2.851832 2.711909 4.416809 5.366602 4.239464 5.440668 1.784151 0.000000 2.891685 2.184820 2.238455 2.981475 3.351532 3.316914 1.087758 4.739335 4.660893 4.136664 3.431370 5.739259 5.707978 4.712808 5.490018 3.376908 3.986889 0.000000 5.107296 1.017311 3.261091 4.676033 3.269725 2.155451 2.156904 4.549937 2.917623 6.488656 5.334405 4.935030 4.281184 7.213777 8.011370 5.116168 5.396718 2.569692 0.000000 4.530981 4.478846 2.990712 3.181989 2.193862 3.467752 4.263305 1.095997 3.980781 5.369076 4.830596 2.177218 3.461937 6.767699 7.965468 3.543509 2.537628 5.220403 5.457959 0.000000 6.905924 2.900390 4.525199 5.997035 3.500168 2.195841 4.222396 3.980884 1.096016 8.290501 7.010228 3.467069 2.185111 9.305226 10.266109 6.441395 6.279054 5.084954 2.876875 5.076758 0.000000 2.110150 5.833636 3.918337 2.604180 5.190866 6.214283 4.475184 5.843970 7.559551 1.107649 3.402694 7.237391 7.985121 2.109575 3.231565 2.193619 3.130315 4.256410 6.590489 5.472333 8.384594 0.000000 2.172657 6.370354 4.248569 2.792863 5.354243 6.542915 5.067174 5.758074 7.820249 1.122650 2.767654 7.154019 8.064727 2.112121 3.226114 2.924304 2.737612 5.021526 7.210228 5.199882 8.729857 1.789357 0.000000 2.116006 3.841078 2.694290 2.680784 3.614966 4.214148 2.906796 4.500311 5.425141 3.409693 1.102182 5.625284 6.016123 3.963212 4.766163 3.722691 2.975720 2.995101 4.498624 4.612242 6.110021 4.214939 3.777133 0.000000 2.172255 5.333827 3.582791 2.808849 4.443134 5.437632 4.287960 4.908310 6.599831 2.780336 1.119380 6.145862 6.885534 3.407158 4.278666 3.738635 2.584682 4.420072 6.120878 4.604480 7.440789 3.769088 2.613653 1.800624 0.000000 2.121396 5.317447 4.007744 3.416096 5.176992 5.863645 4.155921 6.022202 7.145951 2.706266 1.102808 7.256079 7.744849 2.624484 3.169171 4.213272 3.750797 3.843230 5.894233 5.933275 7.817710 3.715196 3.112484 1.791864 1.802317 0.000000 6.810418 5.271699 4.791828 5.485350 3.434351 3.894459 5.695826 2.171510 3.451714 7.805234 6.940130 1.095804 2.181360 9.166192 10.339138 5.837771 4.988187 6.775478 6.026191 2.504343 4.357551 7.896679 7.685658 6.443539 6.745492 8.020373 0.000000 7.732094 4.699078 5.353198 6.544185 3.932402 3.410660 5.683255 3.452571 2.170051 8.977614 7.804584 2.184470 1.095812 10.205039 11.296193 6.952289 6.413407 6.727349 5.074938 4.353206 2.511677 9.069048 9.126954 7.033257 7.896587 8.782663 2.497506 0.000000 4.601816 8.333130 6.996708 6.009664 8.395744 9.115396 6.995024 9.269731 10.507071 3.782740 4.720657 10.626212 11.182020 2.307481 1.074723 6.155780 6.496880 6.281978 8.783236 9.016394 11.142714 4.260331 4.253121 5.591457 5.159001 3.904789 11.370360 12.266006 0.000000 1.8073406 0.2629700 0.2417894 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= 172 172 173 173 173 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 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 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= 7021 NPrTT= 35868 LenC2= 6361 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.120955859173 -612.194043136261 -0.073087277087 -612.303143718309 -0.109100582048 -611.934764176114 0.368379542194 -612.312690497487 -0.377926321373 -612.355045602372 -0.042355104885 -612.355429146555 -0.000383544183 -612.355479228570 -0.000050082015 -612.355486333817 -0.000007105247 -612.355477335706 0.000008998111 -612.355477145266 0.000000190440 -612.355477612998 -0.000000467732 -612.355477652996 -0.000000039998 -612.355477678330 -0.000000025334 -612.355477680158 -0.000000001828 -612.355477680316 -0.000000000158 -612.355477680321 -0.000000000004 -612.355477680341 -0.000000000020 -612.355477680 18 6.096309275857e+02 -3.212995924748e+03 1.096051006263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38212316e-01 -3.78739939e-01 -5.50578392e-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 7 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 0.001449373 0.017360982 0.003355572 -0.008286649 0.022896831 0.003464211 0.005337328 0.004454677 -0.001230433 -0.009778708 -0.007545548 0.006024969 -0.002357450 -0.014668586 -0.000057205 -0.000638358 -0.006117660 -0.000214872 0.009804453 -0.003431970 -0.001368015 -0.012044657 0.003772415 0.002457746 -0.010924382 -0.014621619 0.001016912 0.014578370 -0.003869257 0.010692415 -0.000134763 -0.016843933 0.001100610 0.013323606 0.005156217 -0.002341618 0.011104070 0.013985298 -0.001109983 0.028359272 0.018045754 0.015034592 -0.016846498 -0.007891829 -0.006996565 -0.003371701 0.001595797 -0.004629263 -0.000753699 0.002768486 -0.001856369 -0.005088944 -0.004786927 0.000199069 0.004712895 -0.014936044 -0.002268606 -0.002241219 0.005852430 0.001038540 0.005497096 -0.005820294 -0.001475618 0.000940493 0.001382452 -0.007382859 0.001627489 0.000675532 -0.001224681 0.000138997 0.000510692 0.001341575 -0.000245664 0.011371394 0.000467062 -0.001090642 0.000835972 0.000128327 0.002095174 0.005108104 -0.000068603 0.004599925 0.000003584 -0.000840635 -0.029765207 -0.015242950 -0.013256275 0.029765207 0.008924059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.363025663013 -612.363036293934 -0.000010630921 -612.363036052346 0.000000241588 -612.363036372475 -0.000000320129 -612.363036386895 -0.000000014419 -612.363036391684 -0.000000004789 -612.363036391976 -0.000000000292 -612.363036391989 -0.000000000013 -612.363036391986 0.000000000003 -612.363036392 9 6.091295166396e+02 -3.196150827395e+03 1.087888204057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15944 0.83085 0.83545 0.75075 0.87632 1.20581 0.91395 0.07548 0.40459 0.03977 1.15912 0.83116 0.82523 0.72676 0.97905 0.99249 1.15039 0.12851 0.16308 0.45746 1.17428 0.81395 0.74353 0.39172 0.89261 0.89128 0.83620 -0.20327 -0.14251 0.24832 1.17430 0.81414 0.72669 0.68251 0.82393 0.90365 0.91605 0.05841 0.19745 0.17619 1.17431 0.81383 0.74786 0.49117 0.90008 0.91476 0.80988 -0.08990 -0.08219 0.21645 1.17433 0.81395 0.75953 0.31091 0.92588 0.83405 0.83236 -0.10032 0.00687 0.20070 1.17435 0.81411 0.75030 0.54644 0.83246 0.93851 0.82273 0.13537 0.15359 0.24550 1.17437 0.81404 0.74923 0.55303 0.91971 0.92290 0.77270 0.11886 0.14089 0.25223 1.17433 0.81416 0.74582 0.53040 0.90333 0.93063 0.79701 0.06754 0.13066 0.26006 1.17429 0.81422 0.73429 0.64992 0.81596 0.91194 0.93011 0.04821 0.16781 0.17331 1.17427 0.81432 0.73194 0.70810 0.96469 0.93385 0.78382 0.23043 0.21688 0.08594 1.17440 0.81416 0.75159 0.52256 0.90814 0.92291 0.77614 0.01456 0.11768 0.25257 1.17441 0.81419 0.75346 0.52544 0.92978 0.90033 0.77170 0.13308 -0.03467 0.25199 1.17458 0.81388 0.76300 0.27241 0.90964 0.81444 0.79952 -0.02472 0.11408 0.16290 1.17452 0.81409 0.73974 0.55788 0.92304 0.82679 0.80585 0.17639 0.23787 0.24083 0.51339 0.26697 0.51149 0.29502 0.51125 0.20099 0.49410 0.20213 0.51643 0.25484 0.51508 0.25898 0.50932 0.25127 0.50516 0.29152 0.51198 0.23754 0.50877 0.30544 0.51211 0.24029 0.51642 0.26462 0.51621 0.26351 0.49922 0.22556 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 N 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 -0.092416 -0.413242 0.353887 -0.473331 0.103738 0.241729 -0.413364 -0.417971 -0.353939 -0.420064 -0.644249 -0.254727 -0.219713 0.200256 -0.497000 0.219644 0.193496 0.287757 0.303772 0.228721 0.225942 0.239408 0.203323 0.250478 0.185793 0.247605 0.218962 0.220283 0.275220 0.00000 8.37392738e-02 -4.23693856e-01 -9.90353421e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2128 -1.0769 -0.2517 1.1262 -84.8609 -76.1688 -92.0033 -4.9880 -0.5641 3.2128 -0.5166 8.1755 -7.6590 -4.9880 -0.5641 3.2128 7.2414 -28.0747 4.8892 25.9454 -26.6643 -20.6514 -13.8538 -1.4539 -1.4509 -2.6354 -4584.1963 -573.4862 -274.0908 134.8107 64.1469 -70.1855 -10.3361 -20.4524 -19.3257 -901.8049 -967.4927 -176.1774 36.6647 -7.2115 -17.1374 0 -612.3630364 4.041E-9 3.384E-5 -0.3840581,6.0783062,-5.6942481,-3.7084913,-0.4193846,2.3886703 C01 [X(C13H14N2)] 0.0837393 -0.4236939 -0.0990353 @ 0.000012082 -0.000087834 -0.000020409 -0.000031906 -0.000013900 0.000016321 -0.000020293 0.000084723 0.000008373 0.000039370 -0.000017529 0.000031691 0.000011761 -0.000007990 0.000034030 0.000071721 0.000009975 -0.000041660 0.000027922 -0.000043992 -0.000027446 -0.000056406 -0.000014652 0.000010815 -0.000069016 -0.000043003 -0.000013057 -0.000007340 0.000033411 0.000039457 0.000015881 -0.000072246 -0.000055439 0.000041597 -0.000063394 -0.000012833 -0.000002714 0.000078569 0.000008648 -0.000117061 -0.000028013 -0.000004153 0.000038161 0.000023691 0.000005727 -0.000011820 -0.000006883 -0.000026455 -0.000009372 0.000030841 -0.000011793 0.000014130 0.000004769 -0.000002818 -0.000006958 0.000023541 0.000014204 0.000025341 -0.000006944 -0.000001277 0.000012163 0.000028328 0.000002251 -0.000003906 -0.000027814 -0.000016965 -0.000013987 0.000010459 -0.000018470 0.000003717 0.000035158 0.000023139 0.000004545 0.000030119 -0.000011685 0.000001292 0.000033656 0.000042838 -0.000015422 0.000002350 0.000000374 -0.000009891 -0.000017593 0.000001033 0.000056408 0.000022197 0.000025561 184.15249999999997 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210882 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21389.inp" -scrdir="/scratch/" chk=000210882-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210882 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 14 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 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 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 (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| 0.000147 0.000041 0.026706 0.006912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.7700660208 178 416 178 53 53 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 0 184.15249999999997 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336786 0.000000 2.490258 2.285078 0.000000 1.488210 3.746762 1.509596 0.000000 3.831357 2.284984 1.452742 2.652136 0.000000 4.749825 1.399904 2.332250 3.802553 1.442360 0.000000 2.994580 1.403297 1.394239 2.588530 2.286244 2.286415 0.000000 4.679637 3.620894 2.645069 3.354135 1.421553 2.464408 3.693468 0.000000 6.114837 2.554118 3.685485 5.096359 2.502554 1.412342 3.672421 2.884879 0.000000 1.486863 5.726781 3.784841 2.452390 5.076133 6.108245 4.354892 5.738433 7.461310 0.000000 1.480178 4.625437 3.069480 2.468630 4.168315 4.986463 3.480380 4.940310 6.255520 2.463387 0.000000 6.036525 4.176888 3.857120 4.741329 2.438727 2.798889 4.653542 1.408305 2.470836 7.140260 6.194993 0.000000 6.641631 3.767130 4.259046 5.456016 2.836809 2.411977 4.645831 2.469847 1.409791 7.889345 6.758084 1.427156 0.000000 2.475199 6.588532 4.926964 3.778526 6.294997 7.176724 5.199568 7.074734 8.562244 1.475728 2.978748 8.458549 9.113998 0.000000 3.585189 7.485811 6.013239 4.962959 7.403855 8.191191 6.119124 8.240964 9.583716 2.708072 3.837567 9.609869 10.208001 1.232778 0.000000 2.104601 4.222227 2.155223 1.109547 3.183140 4.294943 3.083548 3.788354 5.552753 2.532549 3.395470 5.143500 5.883233 3.905590 5.102131 0.000000 2.169975 4.413272 2.156709 1.121471 2.795816 4.150383 3.448961 3.021102 5.282294 2.851833 2.711910 4.416808 5.366601 4.239464 5.440669 1.784151 0.000000 2.891686 2.184820 2.238455 2.981475 3.351532 3.316914 1.087758 4.739334 4.660894 4.136665 3.431370 5.739258 5.707979 4.712809 5.490019 3.376908 3.986889 0.000000 5.107296 1.017311 3.261092 4.676033 3.269725 2.155451 2.156905 4.549937 2.917623 6.488657 5.334405 4.935030 4.281185 7.213778 8.011370 5.116169 5.396718 2.569693 0.000000 4.530981 4.478845 2.990713 3.181989 2.193862 3.467752 4.263305 1.095997 3.980781 5.369076 4.830597 2.177217 3.461936 6.767699 7.965469 3.543509 2.537628 5.220403 5.457960 0.000000 6.905923 2.900389 4.525199 5.997034 3.500167 2.195840 4.222396 3.980883 1.096015 8.290501 7.010227 3.467068 2.185111 9.305226 10.266109 6.441395 6.279053 5.084954 2.876875 5.076757 0.000000 2.110150 5.833636 3.918336 2.604179 5.190866 6.214283 4.475183 5.843969 7.559551 1.107649 3.402694 7.237390 7.985121 2.109575 3.231566 2.193618 3.130316 4.256410 6.590489 5.472333 8.384593 0.000000 2.172656 6.370354 4.248568 2.792863 5.354243 6.542915 5.067173 5.758073 7.820249 1.122649 2.767654 7.154018 8.064727 2.112121 3.226115 2.924304 2.737612 5.021525 7.210228 5.199882 8.729856 1.789357 0.000000 2.116006 3.841078 2.694289 2.680784 3.614966 4.214148 2.906795 4.500310 5.425141 3.409693 1.102182 5.625283 6.016123 3.963212 4.766163 3.722690 2.975720 2.995101 4.498624 4.612242 6.110020 4.214939 3.777133 0.000000 2.172255 5.333827 3.582790 2.808849 4.443135 5.437632 4.287959 4.908310 6.599831 2.780337 1.119379 6.145861 6.885534 3.407158 4.278667 3.738635 2.584683 4.420072 6.120878 4.604480 7.440788 3.769088 2.613654 1.800623 0.000000 2.121396 5.317448 4.007744 3.416096 5.176992 5.863646 4.155921 6.022201 7.145952 2.706267 1.102808 7.256079 7.744849 2.624484 3.169171 4.213272 3.750798 3.843230 5.894233 5.933276 7.817710 3.715196 3.112484 1.791865 1.802317 0.000000 6.810419 5.271699 4.791829 5.485350 3.434352 3.894460 5.695826 2.171511 3.451714 7.805234 6.940131 1.095804 2.181360 9.166192 10.339139 5.837771 4.988187 6.775478 6.026192 2.504343 4.357551 7.896679 7.685657 6.443539 6.745493 8.020373 0.000000 7.732094 4.699077 5.353198 6.544185 3.932401 3.410660 5.683255 3.452571 2.170050 8.977614 7.804584 2.184470 1.095811 10.205039 11.296193 6.952288 6.413406 6.727348 5.074937 4.353206 2.511676 9.069047 9.126953 7.033257 7.896587 8.782663 2.497506 0.000000 4.601815 8.333130 6.996707 6.009664 8.395743 9.115396 6.995023 9.269730 10.507071 3.782740 4.720657 10.626211 11.182020 2.307480 1.074722 6.155779 6.496880 6.281977 8.783236 9.016394 11.142714 4.260331 4.253120 5.591456 5.159001 3.904788 11.370360 12.266005 0.000000 C13H14N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,11,14,12,13,8,9,10,7,4,3,5,6,2,1/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3/rA:29NNC3CC3C3C3C3C3CCC3C3C2C2HHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s2s3;s5;s6;s1;s1;s8;s9s12;s10;s14;s4;s4;s7;s2;s8;s9;s10;s10;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8073408 0.2629700 0.2417894 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= 7021 NPrTT= 35868 LenC2= 6361 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.144404159685 -612.212485160157 -0.068081000472 -612.315606848073 -0.103121687916 -611.971809307623 0.343797540450 -612.322759735243 -0.350950427619 -612.362628648260 -0.039868913017 -612.362945543405 -0.000316895145 -612.363013648448 -0.000068105043 -612.363018769048 -0.000005120600 -612.363013401259 0.000005367789 -612.363012981915 0.000000419344 -612.363013750372 -0.000000768457 -612.363013771258 -0.000000020886 -612.363013789194 -0.000000017935 -612.363013791703 -0.000000002510 -612.363013791858 -0.000000000155 -612.363013791858 0.000000000000 -612.363013791868 -0.000000000010 -612.363013792 18 6.091296042495e+02 -3.196150942941e+03 1.087888258879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782562. 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= 15931 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= 7.36D-15 1.11D-09 XBig12= 3.87D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 1.21D+02 1.96D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 9.48D-01 1.44D-01. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 2.07D-04 1.48D-03. 56 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 3.84D-08 2.13D-05. 5 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 2.42D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 9.47D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.622 -19.677 145.283 5.637 1.800 83.522 374.652 -55.033 317.786 12.621 4.457 131.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.400S 2017-11-20T12:35:01.000+01:00 -14.04003 -13.99559 -9.94764 -9.93391 -9.92665 -9.92526 -9.91360 -9.90258 -9.90251 -9.90206 -9.89952 -9.89731 -9.89705 -9.89540 -9.89320 -0.89309 -0.84350 -0.75779 -0.72122 -0.69539 -0.66352 -0.65369 -0.63862 -0.62935 -0.56363 -0.55536 -0.52895 -0.49706 -0.48354 -0.47531 -0.43854 -0.43050 -0.42757 -0.41870 -0.41002 -0.38516 -0.37997 -0.37314 -0.36369 -0.36222 -0.34301 -0.33828 -0.32849 -0.32144 -0.30829 -0.29177 -0.29014 -0.24229 -0.23935 -0.23509 -0.19670 -0.17563 -0.16739 -0.04090 -0.00730 -0.00368 0.01310 0.02778 0.05319 0.08782 0.09884 0.10089 0.10991 0.11462 0.12021 0.12228 0.13268 0.13510 0.14585 0.15004 0.15353 0.16197 0.16878 0.17187 0.17690 0.18442 0.19502 0.20494 0.20878 0.21627 0.22495 0.23081 0.25109 0.25504 0.25781 0.27604 0.27763 0.28593 0.29098 0.29538 0.30223 0.30875 0.32920 0.33673 0.33987 0.34741 0.35298 0.36166 0.36597 0.37234 0.37642 0.38775 0.38963 0.39740 0.40424 0.41067 0.42009 0.42813 0.43655 0.45022 0.46340 0.47216 0.47553 0.48560 0.49660 0.51490 0.52877 0.54961 0.57588 0.57916 0.58995 0.59671 0.61284 0.62504 0.63647 0.69395 0.71015 0.73906 0.75844 0.78131 0.82710 0.82879 0.83344 0.84533 0.87570 0.88876 0.91605 0.92215 0.93371 0.95196 0.95921 0.97704 0.98324 1.00767 1.02528 1.05084 1.08881 1.09470 1.12446 1.13950 1.14841 1.16975 1.18086 1.21831 1.23057 1.28286 1.29326 1.31305 1.35069 1.37682 1.45464 1.47823 1.54506 22.31184 22.40915 22.51939 22.56865 22.58374 22.58739 22.62210 22.64420 22.66538 22.68907 22.75532 22.76054 22.80476 31.50222 31.52881 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 N 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 -0.092499 -0.413259 0.353696 -0.473189 0.103834 0.241689 -0.413270 -0.417959 -0.353931 -0.420082 -0.644243 -0.254714 -0.219715 0.200267 -0.496999 0.219616 0.193494 0.287742 0.303782 0.228727 0.225935 0.239413 0.203342 0.250470 0.185774 0.247603 0.218958 0.220304 0.275214 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 N N C C C C C C C C C C C C C -0.092499 -0.109477 0.353696 -0.060079 0.103834 0.241689 -0.125527 -0.189232 -0.127997 0.022673 0.039604 -0.035756 0.000589 0.200267 -0.221785 0.00000 7.91356833e-02 4.32509429e-01 5.50715967e-02 2.23621673e+02 -1.96769534e+01 1.45282817e+02 5.63684773e+00 1.80023459e+00 8.35221225e+01 -11.9368 -0.0006 -0.0005 0.0004 5.3055 6.1284 24.4167 42.0961 80.3770 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 24.1014 42.0058 80.3631 93.2506 142.7601 172.4499 217.3290 222.1908 229.8826 289.8946 325.1973 330.8358 335.1673 372.3635 421.8420 451.5842 514.6027 534.8119 568.8126 577.2004 600.4613 627.8635 630.8811 662.1845 735.8471 747.0166 760.5091 772.5905 814.3891 830.2273 849.0064 866.6726 928.9879 943.6621 960.8151 969.0991 981.1777 1010.9500 1022.1212 1059.4755 1085.9706 1116.2690 1129.0402 1142.3941 1166.2142 1178.3322 1235.8317 1238.0618 1262.1329 1274.7132 1291.1867 1315.5290 1347.1576 1374.2283 1399.6426 1421.8305 1430.6172 1452.0293 1460.6294 1469.8768 1476.5048 1478.1031 1482.6232 1563.5823 1585.5533 1632.1920 2144.2869 2819.5682 2837.7652 2865.2635 2975.5605 3003.7608 3044.1782 3102.4352 3121.5108 3128.8811 3143.0324 3161.2259 3234.4700 3426.8077 3612.4506 4.2831 4.4510 3.0061 3.5475 4.2164 3.3850 4.0098 3.9288 1.0900 4.1034 3.6150 1.9901 4.0885 2.9959 2.8179 3.9554 1.2679 5.9474 5.3108 3.0338 3.7196 1.2698 3.5389 1.2468 4.6599 1.3452 3.9680 4.2609 2.8213 1.7202 1.4894 4.9682 1.3801 3.5573 1.6849 1.3036 2.1130 2.1086 2.4184 2.8608 1.5341 1.3282 1.4520 2.8625 1.0930 1.3798 2.1408 1.8447 1.4336 1.4619 2.3649 1.5021 1.5942 1.7987 3.3664 1.8010 1.3411 1.0863 4.5087 1.0678 1.0519 1.0758 3.0279 6.1667 6.1531 6.8902 6.0257 1.0704 1.0704 1.0570 1.0857 1.0846 1.0722 1.1014 1.0847 1.0889 1.0952 1.1001 1.0985 1.1594 1.0808 0.0015 0.0046 0.0114 0.0182 0.0506 0.0593 0.1116 0.1143 0.0339 0.2032 0.2252 0.1283 0.2706 0.2447 0.2954 0.4752 0.1978 1.0023 1.0124 0.5955 0.7902 0.2949 0.8299 0.3221 1.4866 0.4423 1.3522 1.4985 1.1024 0.6986 0.6325 2.1986 0.7018 1.8664 0.9164 0.7213 1.1985 1.2697 1.4886 1.8920 1.0660 0.9751 1.0905 2.2011 0.8759 1.1288 1.9263 1.6659 1.3455 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