Gaussian 09 GINC-KIMIK2106 CBGUSER 000146738 EM64L-G09RevD.01 20-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 196.12849999999992 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24517.inp" -scrdir="/scratch/" chk=000146738.chk nprocshared=8 mem=21GB #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 000146738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 13 3 12 4 13 14 15 14 24 25 14 26 27 15 28 29 15 30 31 10 11 16 17 12 18 19 13 20 21 22 23 1.3906 1.2911 1.3907 1.291 1.3072 1.3072 1.3765 1.0142 1.0141 1.3739 1.0142 1.0141 1.3737 1.0141 1.0142 1.3767 1.0142 1.0141 1.5284 1.5285 1.0969 1.0971 1.5039 1.0951 1.0954 1.5039 1.0949 1.0957 1.1053 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 14 14 24 14 14 26 15 15 28 15 15 30 10 10 10 11 11 16 9 9 9 12 12 18 9 9 9 13 13 20 1 1 10 2 2 11 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 15 24 25 25 26 27 27 28 29 29 30 31 31 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 22 22 11 23 23 5 6 6 7 8 8 110.5688 110.576 112.2534 112.2502 121.0983 121.4808 117.4208 121.2339 121.454 117.3116 121.5 121.1226 117.3773 121.1023 121.4803 117.4168 114.1699 108.4806 109.2315 109.5764 108.2634 106.8724 111.3096 111.0416 109.2707 109.8363 107.4842 107.7652 111.3085 111.4308 109.0756 110.043 107.1783 107.637 120.3754 122.515 117.1078 120.3836 122.5015 117.1135 126.5507 121.0516 112.3977 121.0708 126.5397 112.3895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 3 3 13 4 4 1 1 2 2 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 18 18 19 19 9 9 20 20 21 21 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 12 4 13 13 14 14 15 15 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 10 22 15 11 23 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 22 1 22 1 22 2 23 2 23 2 23 179.9968 -179.3648 0.1361 -179.9995 -179.3347 0.2209 -180.0 0.062 -179.9373 0.0019 -0.0016 179.941 -179.9091 0.0335 0.1591 -179.7871 179.8708 -0.0754 -179.958 0.0948 -0.0503 -179.9975 0.2169 -179.8394 179.9352 -0.1211 58.3873 -64.3182 176.9429 -179.118 58.1765 -60.5624 -62.9693 174.3253 55.5864 62.1378 -61.1128 -179.807 -59.7567 176.9928 58.2985 -175.9721 60.7773 -57.9169 -119.3401 61.1327 4.0558 -175.4714 121.0374 -58.4898 -119.3483 61.0727 4.6918 -174.8872 121.4584 -58.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6830 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00479 0.00521 0.00710 0.00926 0.01123 0.01355 0.01449 0.01479 0.01997 0.02025 0.02206 0.02212 0.02299 0.02432 0.02731 0.02829 0.02962 0.03009 0.03161 0.03515 0.03988 0.04158 0.04819 0.05461 0.05470 0.05809 0.08430 0.09110 0.09377 0.10006 0.12525 0.12633 0.12855 0.13416 0.14875 0.15977 0.15998 0.16001 0.16010 0.16016 0.16067 0.16184 0.16262 0.21500 0.21998 0.22069 0.22663 0.24819 0.24966 0.25009 0.25854 0.26563 0.28262 0.29467 0.30608 0.31946 0.32212 0.32929 0.33134 0.33335 0.34011 0.34056 0.34170 0.34232 0.34248 0.34688 0.38617 0.45108 0.45141 0.45229 0.45279 0.45286 0.45303 0.45352 0.45776 0.47530 0.48440 0.49725 0.49985 0.50593 0.52942 0.54706 0.67199 0.69754 0.72036 0.78299 RFO step: Lambda=-3.06295772D-07. 1 2 3 0.00312466 0.00000284 0.00000000 0.00000262 0.00000215 0.00000215 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 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 2.70826 2.47477 2.70877 2.47476 2.53489 2.53442 2.62625 1.92428 1.92210 2.62064 1.93984 1.92278 2.62626 1.92205 1.92420 2.62097 1.93974 1.92275 2.94093 2.93959 2.09500 2.09498 2.85123 2.08857 2.09744 2.85109 2.08844 2.09810 2.09147 2.09171 2.00053 1.99928 1.91437 1.91491 2.01940 2.10355 2.07149 1.96941 2.10977 2.08586 2.10422 2.01977 2.07181 1.97000 2.10898 2.08621 1.97727 1.89897 1.91122 1.91190 1.89909 1.86190 1.96694 1.91863 1.89116 1.89897 1.90704 1.87911 1.96842 1.92019 1.89030 1.89928 1.90580 1.87768 2.10773 2.10757 2.06764 2.10967 2.10716 2.06623 2.05926 2.17050 2.05336 2.05918 2.17103 2.05292 -3.06199 3.12884 0.01101 -3.07182 3.13440 0.01032 -3.03375 0.12045 -3.03673 0.11654 0.02177 -3.13157 -2.67402 0.45582 -0.08988 3.06428 -2.72540 0.42877 -2.67828 0.45243 0.02082 -3.13165 -0.09010 3.06313 -2.72602 0.42721 1.14516 -0.97632 -3.02554 -3.00710 1.15460 -0.89461 -0.97819 -3.09967 1.13430 1.14731 -0.97671 -3.02460 -0.97639 -3.10041 1.13489 -3.00574 1.15343 -0.89446 -2.04573 1.07263 0.08686 -3.07796 2.13405 -1.03077 -2.09668 1.02780 0.03912 -3.11959 2.08408 -1.07463 -0.00013 0.00001 -0.00013 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00005 0.00004 0.00003 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00012 -0.00010 -0.00002 0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00010 -0.00005 -0.00005 0.00009 -0.00006 -0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00005 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00005 -0.00006 -0.00014 -0.00012 -0.00010 -0.00018 -0.00024 -0.00012 -0.00006 -0.00011 -0.00006 -0.00018 -0.00024 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00034 -0.00014 0.00003 0.00008 0.00002 0.00001 0.00006 0.00011 0.00009 0.00012 0.00008 0.00003 0.00085 0.00080 -0.00021 -0.00016 0.00080 0.00085 0.00079 0.00077 0.00006 0.00003 -0.00015 -0.00012 0.00083 0.00085 0.00014 0.00010 0.00009 0.00014 0.00010 0.00008 0.00013 0.00009 0.00007 0.00017 0.00013 0.00011 0.00016 0.00012 0.00011 0.00017 0.00013 0.00012 0.00019 0.00003 0.00023 0.00007 0.00023 0.00007 -0.00010 -0.00009 -0.00005 -0.00004 -0.00006 -0.00005 -0.00040 0.00008 -0.00041 0.00011 0.00010 0.00016 -0.00011 0.00003 0.00003 -0.00012 0.00001 -0.00003 -0.00007 0.00003 0.00006 -0.00008 0.00001 0.00002 -0.00024 -0.00004 0.00004 0.00003 0.00007 0.00000 0.00010 0.00003 0.00001 0.00006 0.00001 -0.00002 0.00004 0.00018 -0.00019 0.00030 -0.00018 0.00015 -0.00019 0.00000 0.00039 0.00022 -0.00008 -0.00033 -0.00026 -0.00004 0.00028 0.00008 0.00001 0.00000 0.00008 -0.00004 -0.00002 -0.00002 0.00007 0.00012 0.00000 -0.00014 -0.00005 0.00000 0.00014 -0.00008 -0.00004 -0.00020 0.00003 0.00016 0.00008 -0.00010 0.00003 -0.00008 -0.00013 0.00021 -0.00006 -0.00027 0.00032 -0.00005 -0.00009 0.00013 -0.00113 0.00141 0.00048 0.00048 0.00059 0.00046 -0.00117 -0.00065 -0.00063 -0.00006 -0.00058 -0.00107 -0.00001 -0.00050 -0.00031 0.00021 -0.00157 -0.00105 0.00101 0.00048 -0.00068 -0.00121 -0.00028 0.00029 -0.00092 -0.00035 0.00066 0.00071 0.00065 0.00061 0.00066 0.00059 0.00063 0.00068 0.00061 0.00076 0.00097 0.00085 0.00079 0.00101 0.00089 0.00085 0.00107 0.00095 -0.00172 -0.00081 -0.00162 -0.00071 -0.00173 -0.00082 0.00193 0.00205 0.00178 0.00191 0.00187 0.00200 -0.00042 0.00008 -0.00045 0.00011 0.00009 0.00013 -0.00012 0.00002 0.00003 -0.00007 0.00002 0.00000 -0.00008 0.00003 0.00006 -0.00003 0.00002 0.00005 -0.00024 -0.00004 0.00004 0.00004 0.00008 0.00001 0.00010 0.00004 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00014 -0.00013 0.00025 -0.00023 0.00001 -0.00031 -0.00008 0.00023 -0.00001 -0.00020 -0.00039 -0.00038 -0.00010 0.00011 -0.00016 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00002 0.00009 0.00014 -0.00002 -0.00013 -0.00010 0.00002 0.00015 -0.00005 -0.00006 -0.00019 -0.00001 0.00017 0.00009 -0.00010 0.00002 -0.00006 -0.00013 0.00020 -0.00006 -0.00021 0.00026 -0.00004 -0.00007 0.00011 -0.00079 0.00126 0.00051 0.00056 0.00061 0.00046 -0.00111 -0.00054 -0.00054 0.00006 -0.00050 -0.00104 0.00084 0.00030 -0.00052 0.00005 -0.00077 -0.00020 0.00180 0.00124 -0.00062 -0.00118 -0.00043 0.00017 -0.00009 0.00050 0.00081 0.00082 0.00073 0.00075 0.00076 0.00067 0.00076 0.00077 0.00068 0.00093 0.00110 0.00097 0.00095 0.00113 0.00099 0.00102 0.00120 0.00106 -0.00152 -0.00078 -0.00138 -0.00065 -0.00149 -0.00075 0.00182 0.00196 0.00172 0.00186 0.00181 0.00195 2.70784 2.47485 2.70832 2.47487 2.53498 2.53456 2.62613 1.92430 1.92213 2.62057 1.93986 1.92278 2.62618 1.92208 1.92425 2.62094 1.93977 1.92280 2.94069 2.93955 2.09504 2.09501 2.85131 2.08858 2.09755 2.85113 2.08845 2.09816 2.09149 2.09169 2.00056 1.99943 1.91423 1.91516 2.01916 2.10356 2.07118 1.96932 2.11000 2.08586 2.10402 2.01938 2.07143 1.96990 2.10908 2.08605 1.97729 1.89897 1.91129 1.91184 1.89907 1.86188 1.96703 1.91876 1.89114 1.89884 1.90695 1.87912 1.96856 1.92014 1.89024 1.89910 1.90579 1.87785 2.10783 2.10747 2.06767 2.10960 2.10703 2.06643 2.05920 2.17029 2.05362 2.05914 2.17096 2.05302 -3.06278 3.13010 0.01151 -3.07126 3.13501 0.01078 -3.03487 0.11991 -3.03727 0.11659 0.02127 -3.13262 -2.67318 0.45612 -0.09040 3.06434 -2.72617 0.42857 -2.67648 0.45368 0.02020 -3.13282 -0.09053 3.06330 -2.72611 0.42771 1.14597 -0.97550 -3.02480 -3.00635 1.15536 -0.89394 -0.97743 -3.09890 1.13498 1.14824 -0.97561 -3.02363 -0.97543 -3.09928 1.13589 -3.00472 1.15462 -0.89340 -2.04725 1.07185 0.08548 -3.07861 2.13256 -1.03153 -2.09486 1.02976 0.04084 -3.11772 2.08589 -1.07268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000034 0.009379 0.003125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.844159e-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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 13 3 12 4 13 14 15 14 24 25 14 26 27 15 28 29 15 30 31 10 11 16 17 12 18 19 13 20 21 22 23 1.4331 1.3096 1.4334 1.3096 1.3414 1.3412 1.3898 1.0183 1.0171 1.3868 1.0265 1.0175 1.3898 1.0171 1.0182 1.387 1.0265 1.0175 1.5563 1.5556 1.1086 1.1086 1.5088 1.1052 1.1099 1.5087 1.1052 1.1103 1.1068 1.1069 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 4 1 2 14 14 24 14 14 26 15 15 28 15 15 30 10 10 10 11 11 16 9 9 9 12 12 18 9 9 9 13 13 20 1 1 10 2 2 11 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 15 24 25 25 26 27 27 28 29 29 30 31 31 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 22 22 11 23 23 5 6 6 7 8 8 114.6219 114.5505 109.685 109.7161 115.7028 120.5245 118.6879 112.8387 120.881 119.5112 120.5632 115.7244 118.7059 112.8725 120.8354 119.5308 113.2893 108.803 109.5047 109.5437 108.8096 106.6792 112.6974 109.9292 108.3553 108.8027 109.2655 107.6648 112.782 110.019 108.3065 108.821 109.1941 107.5831 120.7643 120.7549 118.4673 120.875 120.7314 118.3862 117.9867 124.3607 117.6488 117.9824 124.3909 117.6235 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 12 3 3 13 4 4 1 1 2 2 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 18 18 19 19 9 9 20 20 21 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 12 12 4 13 13 14 14 15 15 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 10 22 15 11 23 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 1 22 1 22 1 22 2 23 2 23 2 -175.439 179.2692 0.6306 -176.0025 179.5877 0.5913 -173.8213 6.9012 -173.992 6.6771 1.2473 -179.426 -153.2099 26.1167 -5.1498 175.5705 -156.1537 24.5666 -153.4543 25.9225 1.193 -179.4302 -5.1624 175.5046 -156.1896 24.4773 65.6128 -55.939 -173.3504 -172.2943 66.1539 -51.2575 -56.0464 -177.5982 64.9904 65.7361 -55.9614 -173.2966 -55.9428 -177.6403 65.0245 -172.2161 66.0864 -51.2488 -117.2119 61.4573 4.9768 -176.3541 122.2719 -59.0589 -120.1309 58.8884 2.2415 -178.7391 119.409 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12849999999992 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584645 0.000000 1.390567 4.536509 0.000000 4.563307 1.390722 5.561707 0.000000 3.573030 6.029297 2.397185 6.815420 0.000000 2.544830 4.444475 2.334306 4.949927 2.285494 0.000000 6.073280 3.540608 6.859071 2.334385 7.445725 5.465418 0.000000 4.544965 2.659617 5.015673 2.397271 5.413857 3.753950 2.285393 0.000000 3.489704 3.489875 4.552129 4.552601 6.870102 5.837594 6.819769 5.960894 0.000000 2.427384 3.645781 3.634365 4.599628 5.971717 4.823031 6.629643 5.707022 1.528352 0.000000 3.618163 2.427430 4.552314 3.634584 6.622268 5.575605 5.928289 4.949573 1.528484 2.566145 0.000000 1.291060 3.836611 2.204996 4.955486 4.593528 3.833631 6.797997 5.415706 2.503632 1.503906 3.025429 0.000000 3.840836 1.290994 4.935244 2.205168 6.781316 5.305667 4.536440 3.946493 2.503728 3.061928 1.503909 3.655803 0.000000 2.240339 4.861438 1.307170 5.673771 1.376486 1.373896 6.535114 4.615858 5.620133 4.664208 5.439407 3.364707 5.543056 0.000000 4.883694 2.240449 5.670342 1.307197 6.465262 4.575246 1.373708 1.376684 5.620546 5.477648 4.664367 5.558644 3.364817 5.480939 0.000000 4.375120 3.912034 5.540030 4.732499 7.852588 6.644511 6.998583 6.483214 1.096949 2.145232 2.159431 3.439387 2.745639 6.561122 5.922418 0.000000 3.937904 4.385112 4.765483 5.545511 7.104708 6.398089 7.818582 6.793388 1.097132 2.155037 2.142669 2.766276 3.436790 5.956584 6.573660 1.762273 0.000000 2.530880 3.219642 3.901882 3.905382 6.059113 4.531966 5.801799 5.140889 2.176475 1.095122 2.871073 2.139804 2.788971 4.691462 4.762641 2.480969 3.071935 0.000000 3.116390 4.710636 4.201097 5.581196 6.538223 5.503453 7.557413 6.727781 2.154282 1.095437 3.496076 2.109890 4.057423 5.276823 6.468603 2.470027 2.449441 1.769558 0.000000 3.169566 2.535060 3.831179 3.905861 5.781353 5.009103 6.042848 4.668025 2.181259 2.852082 1.094862 2.725602 2.142222 4.704379 4.695864 3.079388 2.500192 3.272604 3.825845 0.000000 4.677758 3.115421 5.520909 4.198184 7.538344 6.596604 6.484902 5.627563 2.152099 3.495194 1.095710 4.013979 2.106110 6.419173 5.275383 2.469170 2.446719 3.850352 4.294374 1.768123 0.000000 2.102996 4.664889 2.402375 5.887522 4.724463 4.485992 7.774721 6.247539 2.865573 2.235682 3.446726 1.105293 4.400879 3.702914 6.491095 3.860052 2.685819 3.116146 2.538728 2.995397 4.264743 0.000000 4.688718 2.102772 5.887424 2.402287 7.771058 6.149702 4.640898 4.581687 2.865257 3.503794 2.235723 4.421615 1.105258 6.493727 3.702835 2.661202 3.844794 3.084939 4.337934 3.117624 2.531921 5.195063 0.000000 4.029563 6.638279 2.684964 7.546812 1.014245 3.232527 8.323326 6.223712 7.134969 6.311955 6.933773 4.848159 7.288011 2.089401 7.278183 8.166108 7.217076 6.559299 6.812440 6.024118 7.788315 4.744168 8.311929 0.000000 4.327446 6.471164 3.297503 7.097217 1.014083 2.463149 7.407558 5.434009 7.676198 6.754250 7.351057 5.447446 7.350810 2.093075 6.568558 8.624081 7.988938 6.719869 7.347580 6.533517 8.272336 5.675314 8.314734 1.733314 0.000000 2.215604 3.758449 2.586419 4.166227 3.233592 1.014211 4.809810 3.356657 5.222059 4.183731 5.006619 3.461247 4.577268 2.088368 3.913686 5.926712 5.908587 3.724684 4.896046 4.612489 6.055214 4.310168 5.327811 4.123405 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AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.912270 0.000000 1.433148 4.961432 0.000000 4.963353 1.433418 6.041377 0.000000 3.570984 6.414040 2.341028 7.277423 0.000000 2.619155 4.500968 2.412958 5.117272 2.375561 0.000000 6.453803 3.571499 7.312234 2.340768 7.937471 5.658690 0.000000 4.586324 2.620175 5.188271 2.413235 5.677178 3.530423 2.375398 0.000000 3.539655 3.561532 4.681247 4.697200 6.933518 5.820301 6.959699 5.871297 0.000000 2.452126 3.749789 3.732333 4.772897 6.004706 4.864979 6.794992 5.566117 1.556274 0.000000 3.706661 2.453390 4.738102 3.732641 6.737365 5.465560 6.005789 4.870643 1.555563 2.599244 0.000000 1.309593 4.131268 2.309294 5.300725 4.639179 3.921926 7.119826 5.444837 2.551585 1.508805 3.149350 0.000000 4.092618 1.309586 5.268754 2.308598 7.061577 5.342939 4.638410 3.924056 2.552180 3.151923 1.508730 3.885013 0.000000 2.269013 5.145599 1.341405 6.027708 1.389752 1.386782 6.883085 4.674992 5.682136 4.719592 5.504102 3.452272 5.753818 0.000000 5.186835 2.269472 6.061155 1.341158 6.875335 4.640414 1.389755 1.386960 5.713966 5.569986 4.721789 5.818133 3.452296 5.749975 0.000000 4.456428 3.957944 5.687495 4.856858 7.940972 6.678651 7.142111 6.402193 1.108627 2.182485 2.191491 3.487569 2.775261 6.651859 6.015451 0.000000 3.937586 4.472610 4.841771 5.699520 7.117544 6.351728 7.962305 6.721732 1.108614 2.191602 2.181939 2.774505 3.487831 5.984421 6.677649 1.778645 0.000000 2.537879 3.195047 3.961806 3.982117 6.048046 4.520253 5.884360 4.855475 2.194559 1.105226 2.819680 2.138450 2.799423 4.686506 4.742275 2.558298 3.105766 0.000000 3.177995 4.775008 4.349546 5.685381 6.625863 5.639579 7.666208 6.560300 2.177572 1.109920 3.534962 2.147907 4.093349 5.404841 6.510075 2.439078 2.539860 1.788277 0.000000 3.144298 2.538854 3.940112 3.963078 5.816791 4.739607 6.050874 4.522139 2.195035 2.821053 1.105156 2.797832 2.138568 4.664140 4.688457 3.106368 2.558573 3.110104 3.853266 0.000000 4.730517 3.162484 5.647297 4.336982 7.599807 6.446959 6.606835 5.614880 2.176561 3.534940 1.110264 4.090711 2.147182 6.435943 5.385040 2.539483 2.437833 3.852201 4.340325 1.787565 0.000000 2.102928 5.004961 2.497565 6.264576 4.776943 4.586076 8.128273 6.353750 2.937023 2.256842 3.632537 1.106760 4.658785 3.813933 6.795746 3.906725 2.717971 3.130081 2.601627 3.194981 4.380071 0.000000 4.949971 2.102783 6.218756 2.495826 8.061874 6.248857 4.774241 4.587698 2.918449 3.604483 2.255953 4.634541 1.106883 6.723318 3.812799 2.697005 3.893557 3.160975 4.349406 3.130268 2.614467 5.417808 0.000000 3.874625 7.011952 2.475409 7.991454 1.018284 3.275706 8.821692 6.537828 7.086578 6.195239 7.005877 4.734976 7.522984 2.048374 7.698811 8.126290 7.116144 6.407750 6.729801 6.063616 7.810723 4.636861 8.533846 0.000000 4.356668 6.725994 3.233291 7.484777 1.017131 2.616456 7.884351 5.625395 7.662060 6.799128 7.303738 5.489646 7.512363 2.098065 6.919154 8.664829 7.895483 6.755034 7.489285 6.352836 8.136388 5.686209 8.526458 1.750953 0.000000 2.160550 3.679710 2.549074 4.266431 3.261645 1.026522 5.014334 3.034689 5.060532 4.093991 4.738080 3.398509 4.484001 2.020392 3.935737 5.837437 5.712713 3.612684 4.898760 4.159320 5.769274 4.247266 5.326332 4.058286 3.617307 0.000000 3.572500 5.197586 3.296320 5.603346 2.616337 1.017493 5.741411 3.755792 6.775193 5.772764 6.400763 4.881470 6.145880 2.099263 4.919919 7.589743 7.345242 5.335226 6.500393 5.701954 7.382359 5.550162 7.001730 3.611552 2.558044 1.765799 0.000000 6.780591 4.357519 7.530013 3.233876 7.891954 5.626930 1.017106 2.616070 7.698788 7.376609 6.802443 7.582771 5.490618 6.939336 2.098440 7.933770 8.696161 6.436764 8.223353 6.755997 7.470773 8.601394 5.686377 8.830868 7.749168 5.093886 5.527595 0.000000 7.030190 3.875432 8.008284 2.475528 8.808516 6.503338 1.018241 3.275762 7.100601 7.041757 6.194949 7.560675 4.733675 7.690329 2.048577 7.127200 8.137107 6.105974 7.851428 6.411177 6.715423 8.582241 4.632999 9.666639 8.813010 5.775714 6.637640 1.751057 0.000000 3.774251 2.162439 4.342513 2.550218 5.027666 3.018758 3.261745 1.026469 5.117797 4.848333 4.101710 4.597609 3.402399 3.966089 2.020893 5.768432 5.885755 4.284521 5.890052 3.614771 4.873599 5.442390 4.251071 5.808919 5.080796 2.513959 3.492067 3.617221 4.058837 0.000000 5.306053 3.574254 5.704402 3.296207 5.798396 3.802967 2.615037 1.017473 6.828447 6.509710 5.778812 6.263267 4.883370 4.993165 2.098950 7.395330 7.635525 5.824831 7.505990 5.341492 6.471380 7.122865 5.550419 6.707606 5.566062 3.552285 3.809646 2.555305 3.610402 1.765913 0.000000 0.5610723 0.3773286 0.2401716 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6780 LenP2D= 21913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.19D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -713.052718517116 -713.114175052394 -0.061456535279 -713.308463889660 -0.194288837266 -713.318562673756 -0.010098784096 -713.359843220371 -0.041280546615 -713.360872160978 -0.001028940607 -713.361010606141 -0.000138445163 -713.361023869788 -0.000013263646 -713.361025497744 -0.000001627956 -713.361140970143 -0.000115472399 -713.361141252806 -0.000000282663 -713.361141187291 0.000000065515 -713.361141274776 -0.000000087485 -713.361141279875 -0.000000005100 -713.361141279971 -0.000000000095 -713.361141280043 -0.000000000073 -713.361141280030 0.000000000013 -713.361141280 17 7.109158276008e+02 -3.655553905530e+03 1.236563168870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60467103e-02 -2.39829324e+00 -4.08378363e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005275623 -0.002687790 -0.006521601 -0.006663268 -0.005066682 0.007044069 -0.036057178 0.000654825 0.026464903 0.022729578 0.000380615 -0.015787170 -0.017758258 0.002447148 0.013365992 0.015825287 -0.024394288 -0.011408029 0.018645447 -0.007277847 -0.012390333 -0.014598469 -0.010047677 0.009252885 -0.001211817 0.008994223 0.000866441 -0.006740302 -0.006305186 0.001908626 0.008946272 -0.004560219 -0.002131760 0.009630485 0.025855398 -0.008975868 -0.011688221 0.025162928 0.008940498 0.019641151 -0.020036908 -0.015500650 -0.004339003 -0.021955423 0.004680771 0.004867360 0.005524803 -0.002782188 -0.004690642 0.005864746 0.002827340 0.003512333 -0.004374186 -0.002327292 -0.002194042 0.007407889 -0.006696784 -0.003804225 -0.004431336 0.001755741 0.001799688 0.007458893 0.006859451 -0.000750663 -0.002935151 0.001471153 0.001045656 -0.002609616 -0.001548078 -0.000081518 0.004516061 0.000173397 0.001088723 0.000457168 -0.001133577 -0.001510536 0.010704070 0.002483149 -0.000309212 -0.001981382 -0.000693021 -0.000309645 -0.000396659 0.000524605 -0.001186889 0.005365918 0.000603393 0.000034370 0.009463719 -0.001519142 0.000851912 -0.001198056 0.000193080 0.036057178 0.010171223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.383124642493 -713.383168783624 -0.000044141131 -713.383167813287 0.000000970337 -713.383169276479 -0.000001463192 -713.383169364847 -0.000000088368 -713.383169383954 -0.000000019107 -713.383169384192 -0.000000000239 -713.383169384248 -0.000000000055 -713.383169384274 -0.000000000026 -713.383169384 9 7.101003686153e+02 -3.617758428671e+03 1.218017163585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00184 -0.00175 0.00332 0.00631 -0.01607 -0.01453 0.00869 -0.00706 -0.00618 -0.00789 -0.00478 0.00334 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|30 H 1S|2S|31 H 1S|2S 1.15992 0.83019 0.90096 0.77022 0.95668 1.01452 0.89118 0.21795 0.07950 0.27914 1.15992 0.83019 0.90092 0.76996 0.94266 1.02701 0.89270 0.20713 0.09451 0.27580 1.15989 0.83022 0.89394 0.78248 0.98073 0.91995 0.97379 0.24983 0.06988 0.31000 1.15989 0.83022 0.89397 0.78229 0.96971 0.93154 0.97329 0.24061 0.08223 0.30657 1.15908 0.83137 0.82274 0.72435 0.99338 0.99170 1.16454 0.24162 0.20406 0.49023 1.15909 0.83135 0.82362 0.73102 1.01109 0.98735 1.14845 0.26085 0.19692 0.48034 1.15908 0.83137 0.82265 0.72429 0.99851 0.99095 1.16035 0.25043 0.20100 0.48478 1.15909 0.83135 0.82347 0.73120 1.01746 0.98550 1.14404 0.26800 0.19699 0.47384 1.17435 0.81426 0.72642 0.62710 0.88798 0.87793 0.87191 0.15451 0.16066 0.09996 1.17427 0.81421 0.72637 0.63847 0.88461 0.90739 0.88359 0.12894 0.13174 0.13775 1.17427 0.81421 0.72639 0.63765 0.88232 0.90962 0.88393 0.12789 0.13381 0.13803 1.17446 0.81418 0.77384 0.46518 0.88427 0.87965 0.79660 0.17367 0.05909 0.20705 1.17446 0.81418 0.77401 0.46532 0.88033 0.88036 0.79941 0.16880 0.06555 0.20488 1.17449 0.81456 0.79563 0.15693 0.81668 0.89567 0.80065 0.08229 0.07399 0.15525 1.17449 0.81456 0.79560 0.15682 0.81528 0.89620 0.80161 0.07910 0.07991 0.15241 0.51395 0.28334 0.51394 0.28295 0.50942 0.25997 0.51030 0.29197 0.50933 0.25892 0.51004 0.29154 0.51099 0.26397 0.51095 0.26429 0.48812 0.18514 0.49472 0.20326 0.47220 0.16390 0.49533 0.21055 0.49469 0.20319 0.48809 0.18497 0.47234 0.16432 0.49538 0.21037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.100255 -0.100794 -0.170721 -0.170310 -0.623068 -0.630078 -0.623412 -0.630947 -0.395066 -0.427361 -0.428134 -0.227995 -0.227305 0.233857 0.234022 0.202713 0.203113 0.230606 0.197734 0.231749 0.198429 0.225041 0.224755 0.326741 0.302028 0.363900 0.294113 0.302123 0.326941 0.363337 0.294243 0.00000 6.11116176e-02 -1.91820342e+00 1.22405172e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1553 -4.8756 0.0311 4.8782 -86.2578 -57.2091 -90.0973 -0.7147 -9.2779 -0.0489 -8.4031 20.6456 -12.2426 -0.7147 -9.2779 -0.0489 2.6623 -71.6950 2.3778 -0.8363 -69.7780 -1.1636 0.7895 -5.4301 1.7197 29.0016 -2940.1772 -1911.2928 -291.8462 -4.8527 -227.5431 3.3090 -9.8031 28.0002 -4.1821 -677.5831 -564.6695 -394.4761 -0.7127 -68.0397 -2.0550 0 -713.3831694 7.712E-9 3.922E-5 -6.2474738,15.3495131,-9.1020393,-0.5313806,-6.8978804,-0.0363888 C01 [X(C7H16N8)] 0.0611116 -1.9182034 0.0122405 @ -0.000064498 -0.000119193 0.000103905 0.000093940 -0.000096141 -0.000100540 0.000074544 0.000061801 -0.000083471 -0.000096450 0.000070677 0.000077823 0.000009671 0.000008776 0.000002563 -0.000019323 0.000008692 0.000017884 -0.000011437 -0.000006147 0.000035769 0.000005745 -0.000027994 -0.000026327 -0.000044068 -0.000061328 -0.000011066 0.000029217 -0.000006611 0.000047032 0.000009624 -0.000009612 -0.000002374 0.000037262 0.000010782 -0.000023819 -0.000045733 0.000045214 0.000008300 -0.000062028 0.000009720 -0.000053624 0.000101865 0.000002396 0.000009497 0.000016530 0.000003003 -0.000012444 -0.000005715 0.000003192 0.000006619 0.000001352 -0.000002923 0.000005593 -0.000014373 0.000033967 -0.000023895 -0.000001121 -0.000009106 -0.000000488 0.000003626 0.000039001 0.000009463 -0.000006222 0.000007919 0.000027757 0.000011659 -0.000008382 -0.000003273 0.000010355 0.000017642 -0.000003513 0.000004437 -0.000011496 0.000003435 0.000016529 0.000020073 -0.000017871 0.000017505 -0.000011052 -0.000001562 -0.000021767 0.000005279 -0.000014530 -0.000000255 0.000029847 -0.000007333 -0.000033464 0.000023397 0.000011489 -0.000017407 -0.000031393 0.000019001 196.12849999999992 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000146738 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H16N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.12849999999992 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1301.inp" -scrdir="/scratch/" chk=000146738-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 000146738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000041 0.038963 0.015414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.648462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.2577484397 182 424 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12849999999992 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.912269 0.000000 1.433148 4.961431 0.000000 4.963352 1.433419 6.041377 0.000000 3.570985 6.414040 2.341028 7.277423 0.000000 2.619156 4.500967 2.412959 5.117271 2.375561 0.000000 6.453803 3.571500 7.312234 2.340768 7.937471 5.658690 0.000000 4.586324 2.620175 5.188271 2.413234 5.677179 3.530423 2.375398 0.000000 3.539655 3.561532 4.681246 4.697201 6.933518 5.820301 6.959700 5.871297 0.000000 2.452125 3.749788 3.732332 4.772897 6.004706 4.864979 6.794992 5.566117 1.556274 0.000000 3.706660 2.453389 4.738101 3.732641 6.737364 5.465560 6.005789 4.870643 1.555564 2.599244 0.000000 1.309592 4.131268 2.309293 5.300725 4.639178 3.921926 7.119826 5.444837 2.551585 1.508805 3.149350 0.000000 4.092618 1.309585 5.268754 2.308598 7.061577 5.342939 4.638410 3.924055 2.552181 3.151922 1.508730 3.885014 0.000000 2.269013 5.145598 1.341405 6.027707 1.389753 1.386782 6.883085 4.674993 5.682136 4.719591 5.504102 3.452271 5.753818 0.000000 5.186835 2.269473 6.061155 1.341158 6.875335 4.640414 1.389755 1.386960 5.713966 5.569985 4.721789 5.818133 3.452296 5.749975 0.000000 4.456427 3.957943 5.687494 4.856858 7.940972 6.678651 7.142111 6.402193 1.108627 2.182485 2.191491 3.487569 2.775262 6.651859 6.015451 0.000000 3.937586 4.472610 4.841770 5.699520 7.117544 6.351728 7.962305 6.721732 1.108613 2.191602 2.181939 2.774505 3.487831 5.984421 6.677649 1.778645 0.000000 2.537879 3.195047 3.961806 3.982117 6.048046 4.520254 5.884361 4.855475 2.194560 1.105226 2.819680 2.138450 2.799424 4.686506 4.742275 2.558298 3.105766 0.000000 3.177994 4.775008 4.349545 5.685381 6.625862 5.639579 7.666208 6.560300 2.177572 1.109920 3.534962 2.147908 4.093349 5.404840 6.510076 2.439078 2.539860 1.788276 0.000000 3.144298 2.538853 3.940112 3.963078 5.816791 4.739607 6.050874 4.522139 2.195035 2.821052 1.105156 2.797832 2.138568 4.664140 4.688456 3.106368 2.558573 3.110104 3.853266 0.000000 4.730517 3.162484 5.647297 4.336983 7.599807 6.446960 6.606836 5.614880 2.176561 3.534940 1.110265 4.090711 2.147183 6.435944 5.385041 2.539484 2.437833 3.852202 4.340325 1.787566 0.000000 2.102927 5.004960 2.497564 6.264576 4.776943 4.586075 8.128273 6.353749 2.937022 2.256842 3.632537 1.106760 4.658785 3.813933 6.795746 3.906725 2.717971 3.130081 2.601627 3.194981 4.380072 0.000000 4.949970 2.102782 6.218755 2.495826 8.061874 6.248856 4.774241 4.587697 2.918449 3.604483 2.255953 4.634540 1.106883 6.723317 3.812798 2.697005 3.893557 3.160975 4.349406 3.130268 2.614468 5.417808 0.000000 3.874626 7.011952 2.475410 7.991455 1.018285 3.275707 8.821693 6.537828 7.086578 6.195239 7.005877 4.734975 7.522985 2.048375 7.698812 8.126290 7.116144 6.407751 6.729801 6.063616 7.810723 4.636861 8.533846 0.000000 4.356669 6.725995 3.233292 7.484777 1.017131 2.616457 7.884351 5.625396 7.662060 6.799128 7.303738 5.489646 7.512363 2.098066 6.919155 8.664829 7.895483 6.755035 7.489285 6.352837 8.136389 5.686209 8.526458 1.750953 0.000000 2.160550 3.679709 2.549075 4.266431 3.261645 1.026522 5.014334 3.034690 5.060532 4.093990 4.738080 3.398509 4.484001 2.020392 3.935737 5.837436 5.712713 3.612684 4.898760 4.159320 5.769275 4.247266 5.326331 4.058287 3.617308 0.000000 3.572500 5.197585 3.296320 5.603345 2.616337 1.017492 5.741411 3.755792 6.775192 5.772764 6.400762 4.881469 6.145879 2.099263 4.919919 7.589742 7.345242 5.335226 6.500392 5.701954 7.382359 5.550162 7.001729 3.611552 2.558045 1.765798 0.000000 6.780591 4.357519 7.530013 3.233876 7.891954 5.626930 1.017105 2.616070 7.698788 7.376609 6.802442 7.582772 5.490617 6.939336 2.098440 7.933770 8.696161 6.436765 8.223353 6.755997 7.470773 8.601394 5.686376 8.830868 7.749169 5.093886 5.527595 0.000000 7.030190 3.875433 8.008284 2.475528 8.808516 6.503338 1.018241 3.275762 7.100601 7.041756 6.194948 7.560675 4.733674 7.690329 2.048576 7.127200 8.137107 6.105974 7.851428 6.411177 6.715424 8.582240 4.632999 9.666639 8.813010 5.775714 6.637639 1.751056 0.000000 3.774250 2.162439 4.342513 2.550218 5.027667 3.018758 3.261745 1.026469 5.117797 4.848332 4.101710 4.597608 3.402398 3.966089 2.020893 5.768432 5.885754 4.284522 5.890052 3.614771 4.873599 5.442389 4.251070 5.808919 5.080796 2.513960 3.492067 3.617222 4.058837 0.000000 5.306053 3.574254 5.704401 3.296206 5.798396 3.802967 2.615038 1.017474 6.828447 6.509710 5.778811 6.263266 4.883369 4.993165 2.098950 7.395329 7.635524 5.824831 7.505990 5.341491 6.471380 7.122864 5.550419 6.707606 5.566062 3.552284 3.809645 2.555305 3.610403 1.765912 0.000000 C7H16N8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12849999999992 AuxInfo=1/0/N:9,10,11,12,13,14,15,5,6,7,8,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,15.2/rA:31N2N2N2N2NNNNCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s1s10;s2s11;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5610723 0.3773286 0.2401716 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= 38038 LenC2= 6780 LenP2D= 21913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.19D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -713.097865812271 -713.149511095589 -0.051645283318 -713.330509771269 -0.180998675680 -713.345907599757 -0.015397828487 -713.381978326986 -0.036070727229 -713.382972378244 -0.000994051258 -713.383083690532 -0.000111312288 -713.383099120866 -0.000015430334 -713.383101344899 -0.000002224032 -713.383183888109 -0.000082543210 -713.383184093237 -0.000000205128 -713.383184084179 0.000000009058 -713.383184113468 -0.000000029288 -713.383184118789 -0.000000005321 -713.383184118942 -0.000000000153 -713.383184118958 -0.000000000016 -713.383184118973 -0.000000000015 -713.383184119 17 7.101003291677e+02 -3.617758346832e+03 1.218017085105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 6.08D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 1.70D+02 2.21D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 9.62D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 4.33D-04 1.96D-03. 55 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 3.89D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 3.96D-12 1.62D-07. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 5.98D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.738 -2.518 223.545 -18.592 -0.619 85.270 220.289 -7.485 467.214 -39.419 -1.642 134.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.300S 2017-07-20T15:29:49.000+02:00 -14.01061 -14.01037 -14.00252 -14.00201 -13.99684 -13.99660 -13.97340 -13.97318 -9.99250 -9.99218 -9.90625 -9.90603 -9.88949 -9.88339 -9.88336 -0.90528 -0.90488 -0.84466 -0.84396 -0.79616 -0.79488 -0.73816 -0.72695 -0.68997 -0.62694 -0.56682 -0.54829 -0.53006 -0.50664 -0.49927 -0.48406 -0.48127 -0.47115 -0.45917 -0.42725 -0.42662 -0.41108 -0.40893 -0.38766 -0.37714 -0.35799 -0.35695 -0.33544 -0.32930 -0.31207 -0.29172 -0.28374 -0.28338 -0.26781 -0.26396 -0.26098 -0.22254 -0.21861 -0.16866 -0.16306 -0.16293 -0.16213 -0.02914 -0.02785 0.03506 0.03706 0.05084 0.05725 0.07935 0.09594 0.11426 0.11464 0.12202 0.12447 0.13204 0.14043 0.14104 0.14632 0.16409 0.16921 0.17078 0.17415 0.17695 0.17993 0.19005 0.20148 0.20541 0.21631 0.23561 0.25749 0.27601 0.28003 0.28300 0.29076 0.30630 0.30832 0.32127 0.32823 0.33674 0.33922 0.35624 0.37902 0.38615 0.38989 0.39021 0.39815 0.40557 0.42157 0.43522 0.44040 0.44547 0.45312 0.45613 0.45809 0.45994 0.47049 0.47419 0.47646 0.48441 0.51423 0.52543 0.53629 0.54690 0.54829 0.56624 0.57097 0.59962 0.61531 0.63538 0.64304 0.65336 0.65788 0.66950 0.69806 0.70302 0.71287 0.73946 0.74144 0.77674 0.78024 0.80754 0.84661 0.89840 0.90655 0.90794 0.92461 0.94195 0.94540 0.96079 0.96548 0.99313 0.99654 1.03387 1.06423 1.06633 1.08714 1.11831 1.14309 1.16306 1.17605 1.20624 1.23063 1.29099 1.29985 1.34910 1.36573 1.40523 1.40983 1.42676 1.44582 1.47969 1.49779 22.37837 22.37871 22.46591 22.52000 22.61529 22.66927 22.67436 31.42768 31.43018 31.48170 31.49565 31.51595 31.51909 31.54669 31.55338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.100267 -0.100795 -0.170720 -0.170296 -0.623065 -0.630047 -0.623392 -0.630905 -0.395196 -0.427371 -0.428074 -0.227956 -0.227333 0.233814 0.233956 0.202741 0.203143 0.230611 0.197745 0.231742 0.198437 0.225052 0.224771 0.326739 0.302029 0.363891 0.294115 0.302123 0.326940 0.363327 0.294240 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 N N N N N N C C C C C C C -0.100267 -0.100795 -0.170720 -0.170296 0.005703 0.027959 0.005670 0.026663 0.010688 0.000986 0.002105 -0.002904 -0.002562 0.233814 0.233956 0.00000 7.10292919e-02 -1.91776351e+00 2.32106154e-02 1.46737926e+02 -2.51837445e+00 2.23545099e+02 -1.85920532e+01 -6.18552414e-01 8.52700377e+01 -5.9668 -0.0006 -0.0006 0.0003 1.0993 7.0622 21.9848 39.4137 49.2807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5511 39.3966 49.2289 52.6007 88.6930 123.8545 126.3809 137.2648 150.4926 191.7123 240.1826 277.0300 304.1731 305.1780 335.1476 345.4673 355.1933 377.2387 379.4642 422.6700 434.2839 450.6649 479.8458 509.3812 529.1262 538.3213 545.8257 593.3983 605.1786 617.8826 662.9036 710.2217 798.5032 798.7098 821.4002 877.0042 898.2590 902.2654 930.0856 932.5528 978.2798 1000.5327 1030.5499 1035.5867 1045.5975 1060.4172 1075.2046 1103.9646 1127.8125 1137.2466 1181.5795 1205.0837 1252.7021 1292.2314 1307.8665 1327.7679 1346.0189 1346.2899 1448.7384 1451.6206 1463.1529 1479.1389 1480.2711 1537.9379 1538.1684 1580.4051 1599.6226 1608.0378 1609.6042 1630.9610 1637.7643 2961.5232 2966.3895 2980.0425 3006.9326 3008.7765 3026.0341 3056.6586 3059.2270 3452.9452 3453.5441 3541.4301 3542.0200 3643.2114 3643.7209 3689.8555 3690.5032 4.3944 5.7789 4.0628 4.2534 4.5069 3.4991 5.8590 4.6299 3.0968 2.2756 2.9212 2.1854 1.4991 2.1887 1.9342 2.5553 2.5250 2.1826 1.9620 1.2766 2.7576 1.4021 2.0707 2.5083 1.6217 1.2906 1.7898 2.7909 3.8249 1.9564 5.1309 2.3251 1.2342 1.5361 2.4175 1.7793 4.6119 3.5541 1.6227 1.7023 2.7062 2.5967 1.8584 1.7926 1.5509 1.6706 3.3215 2.0726 2.1496 1.6391 1.5141 1.4049 1.2118 1.3400 1.2793 1.4832 1.4957 1.5187 1.1000 1.0983 1.1026 2.8249 3.1091 2.1962 2.2117 1.6176 1.5440 2.3872 2.9186 2.1555 2.2205 1.0620 1.0639 1.0632 1.0870 1.0869 1.1020 1.0962 1.0967 1.0498 1.0495 1.0448 1.0449 1.0965 1.0968 1.1032 1.1032 0.0011 0.0053 0.0058 0.0069 0.0209 0.0316 0.0551 0.0514 0.0413 0.0493 0.0993 0.0988 0.0817 0.1201 0.1280 0.1797 0.1877 0.1830 0.1665 0.1344 0.3064 0.1678 0.2809 0.3835 0.2675 0.2204 0.3142 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