Gaussian 09 GINC-KIMIK2076 CBGUSER 000062275 EM64L-G09RevD.01 3-Jun-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 202.1511999999999 0 1 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16587.inp" -scrdir="/scratch/" chk=000062275.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062275 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 11 11 12 13 13 13 14 14 15 16 16 16 6 10 13 7 10 8 14 9 15 10 23 24 7 11 8 9 12 12 17 18 19 20 21 15 16 22 25 26 27 1.3708 1.3668 1.4467 1.3775 1.3141 1.3509 1.3444 1.3448 1.35 1.3541 1.0152 1.0148 1.3905 1.3926 1.408 1.4054 1.3946 1.4019 1.0838 1.0893 1.0932 1.0911 1.0932 1.3749 1.4885 1.0839 1.0945 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 8 9 10 10 23 1 1 7 2 2 6 3 3 7 4 4 8 1 1 2 6 6 12 9 9 11 1 1 1 19 19 20 3 3 15 4 4 14 14 14 14 25 25 26 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 13 13 10 14 15 23 24 24 7 11 11 6 8 8 7 9 9 8 12 12 2 5 5 12 17 17 11 18 18 19 20 21 20 21 21 15 16 16 14 22 22 25 26 27 26 27 27 107.7496 125.5244 126.7261 105.1034 115.9751 117.6383 121.1408 123.4038 115.4554 104.5467 132.3823 123.071 110.6832 130.655 118.6618 116.7974 123.0759 120.1267 119.3471 121.8355 118.8174 111.9171 119.5521 128.5308 116.7791 122.6375 120.5834 122.544 119.2915 118.1646 108.3585 110.7431 108.3507 109.3398 110.7049 109.336 121.7541 117.6182 120.6276 122.2095 115.4401 122.3504 110.3833 110.3782 111.0342 109.0437 107.9618 107.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 13 13 6 6 13 13 6 6 6 10 10 10 10 10 7 7 14 14 8 8 15 15 9 9 23 23 24 24 1 1 11 11 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 6 6 17 17 3 3 16 16 3 3 3 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 6 6 6 6 10 10 10 10 13 13 13 13 13 13 7 7 10 10 8 8 14 14 9 9 15 15 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 7 11 7 11 2 5 2 5 19 20 21 19 20 21 6 8 1 5 7 9 15 16 8 12 14 22 1 2 1 2 2 8 2 8 12 17 12 17 3 9 3 9 4 12 4 12 11 18 11 18 9 18 9 18 4 22 4 22 25 26 27 25 26 27 0.0055 -179.9814 -179.9864 0.0267 0.0132 179.9986 -179.9951 -0.0097 119.9711 0.0507 -119.8602 -60.0193 -179.9397 60.1494 0.0294 179.9585 -0.0259 179.9904 179.9729 -0.0386 0.0281 -179.9241 -0.0002 179.9944 -0.0096 179.973 -179.9609 0.0218 -0.0318 179.9509 -0.0216 -179.9603 179.9669 0.0282 179.9751 -0.0172 -0.0098 179.9979 0.0321 -179.9567 179.9566 -0.0323 0.0255 -179.9692 -179.9863 0.0189 -179.9948 0.004 -0.0002 179.9986 -0.0045 179.9966 179.9879 -0.0109 -0.0048 -179.9863 179.9459 -0.0355 119.6034 -119.7763 -0.0897 -60.3494 60.271 179.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 36415 LenC2= 6408 LenP2D= 21873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.60D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00918 0.01074 0.01639 0.01721 0.02059 0.02069 0.02095 0.02106 0.02122 0.02133 0.02150 0.02156 0.02174 0.02280 0.02299 0.02299 0.02380 0.02382 0.02401 0.02413 0.07274 0.07328 0.07474 0.07635 0.12136 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16053 0.16145 0.16289 0.22277 0.22611 0.23398 0.24775 0.25000 0.25000 0.25000 0.25000 0.25065 0.25344 0.28067 0.33905 0.34283 0.34290 0.34312 0.34444 0.34475 0.34732 0.34933 0.35515 0.35568 0.38408 0.39609 0.40136 0.42548 0.43519 0.45125 0.45179 0.45393 0.45796 0.46537 0.47408 0.49069 0.50755 0.51294 0.51574 0.54256 0.55364 0.57507 0.61957 RFO step: Lambda=-1.20409312D-05. 1 2 3 0.00132867 0.00000125 0.00000000 0.00000096 0.00000008 0.00000008 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 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 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 2.66987 2.65996 2.76285 2.65798 2.54814 2.61773 2.55957 2.62582 2.54566 2.60529 1.91968 1.91687 2.70331 2.67961 2.70531 2.75916 2.71055 2.64333 2.07079 2.06682 2.09153 2.08035 2.09154 2.72337 2.85739 2.07303 2.09123 2.09120 2.08046 1.85075 2.22612 2.20632 1.82204 2.04720 2.03993 2.04436 2.14551 2.09332 1.83612 2.28931 2.15775 1.93616 2.26737 2.07965 2.12076 2.11712 2.04531 2.09799 2.06703 2.11817 1.97970 2.13038 2.17311 2.05444 2.12812 2.10062 2.11105 2.04944 2.12269 1.94309 1.90757 1.94320 1.88119 1.90548 1.88124 2.11335 2.05861 2.11123 2.15079 2.03651 2.09589 1.94378 1.94379 1.90601 1.86941 1.89982 1.89993 0.00007 -3.14153 -3.14140 0.00019 0.00001 -3.14152 3.14148 -0.00006 2.07721 0.00104 -2.07525 -1.06423 -3.14040 1.06649 0.00013 -3.14151 -0.00009 3.14145 -3.14153 -0.00003 0.00005 -3.14138 0.00003 3.14158 -0.00002 3.14144 -3.14154 0.00012 -0.00086 3.14080 -0.00013 3.14151 3.14147 -0.00008 -3.14154 0.00004 0.00004 -3.14156 0.00004 -3.14146 3.14158 0.00008 -0.00001 -3.14155 3.14150 -0.00005 -3.14153 0.00004 0.00001 3.14158 -0.00001 -3.14158 -3.14159 0.00003 -0.00002 -3.14148 3.14140 -0.00006 2.09755 -2.10003 -0.00117 -1.04388 1.04172 3.14059 -0.00032 -0.00106 -0.00024 -0.00011 -0.00031 -0.00002 -0.00105 0.00049 -0.00091 -0.00006 0.00006 -0.00010 -0.00073 -0.00021 -0.00034 -0.00121 -0.00060 0.00005 -0.00019 0.00002 -0.00010 -0.00015 -0.00010 0.00026 -0.00015 -0.00012 -0.00012 -0.00012 -0.00008 0.00016 -0.00004 -0.00012 -0.00030 -0.00005 -0.00010 -0.00004 0.00008 -0.00004 -0.00016 -0.00005 0.00021 0.00015 0.00004 -0.00019 -0.00037 0.00021 0.00017 -0.00009 -0.00012 0.00021 0.00016 0.00012 -0.00028 -0.00030 0.00009 0.00021 -0.00010 -0.00002 0.00012 -0.00008 0.00020 -0.00008 -0.00004 0.00006 -0.00004 0.00003 0.00026 -0.00028 0.00000 0.00004 -0.00005 -0.00009 -0.00008 0.00022 0.00009 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00062 -0.00046 -0.00046 0.00056 0.00051 0.00039 -0.00067 0.00121 -0.00064 0.00021 0.00002 -0.00018 -0.00046 -0.00049 -0.00037 -0.00047 -0.00005 0.00018 -0.00004 -0.00018 -0.00005 0.00008 -0.00005 0.00093 0.00004 0.00004 -0.00001 -0.00002 -0.00016 -0.00018 0.00060 -0.00042 0.00009 0.00037 0.00003 -0.00186 0.00010 0.00176 0.00041 -0.00068 0.00027 -0.00035 -0.00002 0.00037 0.00079 -0.00017 -0.00063 -0.00005 -0.00052 0.00057 0.00003 0.00051 -0.00055 -0.00034 -0.00062 0.00095 -0.00025 -0.00136 0.00160 0.00009 0.00051 0.00009 -0.00034 -0.00004 -0.00034 -0.00009 0.00040 -0.00031 -0.00009 0.00126 -0.00117 0.00009 0.00007 -0.00028 -0.00046 0.00030 0.00030 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00003 0.00001 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00022 -0.00026 -0.00002 0.00027 -0.00021 0.00003 -0.00077 -0.00190 -0.00038 -0.00027 -0.00062 -0.00006 -0.00176 0.00070 -0.00157 -0.00008 0.00014 -0.00017 -0.00117 -0.00002 -0.00060 -0.00256 -0.00120 0.00008 -0.00048 0.00018 -0.00019 -0.00044 -0.00019 0.00058 -0.00036 -0.00029 -0.00031 -0.00029 -0.00012 0.00049 -0.00021 -0.00028 -0.00134 -0.00054 -0.00039 0.00029 0.00048 -0.00077 -0.00096 -0.00014 0.00109 0.00112 0.00004 -0.00116 -0.00154 0.00090 0.00065 -0.00020 -0.00049 0.00069 0.00069 0.00055 -0.00124 -0.00093 0.00042 0.00051 -0.00034 0.00021 0.00014 -0.00038 0.00108 -0.00037 -0.00021 0.00009 -0.00020 0.00003 0.00103 -0.00107 0.00020 -0.00026 0.00006 -0.00061 -0.00053 0.00152 0.00070 -0.00055 -0.00056 -0.00007 0.00001 -0.00011 -0.00002 -0.00009 -0.00001 -0.00006 0.00003 0.00027 0.00007 -0.00014 0.00023 0.00002 -0.00019 -0.00026 -0.00015 0.00021 0.00013 -0.00010 0.00009 -0.00005 -0.00031 -0.00002 0.00004 0.00007 0.00032 -0.00012 -0.00003 -0.00010 -0.00001 0.00021 0.00011 0.00013 0.00004 -0.00008 -0.00005 0.00001 0.00005 0.00000 -0.00018 0.00011 -0.00007 -0.00006 -0.00012 0.00013 0.00006 -0.00008 -0.00007 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 -0.00003 -0.00029 0.00024 -0.00002 0.00007 0.00019 0.00015 -0.00019 -0.00007 -0.00011 -0.00015 -0.00236 -0.00084 0.00029 -0.00011 0.00033 -0.00243 0.00191 -0.00221 0.00012 0.00016 -0.00035 -0.00163 -0.00051 -0.00097 -0.00303 -0.00125 0.00026 -0.00052 0.00000 -0.00024 -0.00036 -0.00024 0.00151 -0.00031 -0.00025 -0.00032 -0.00031 -0.00028 0.00031 0.00039 -0.00070 -0.00125 -0.00017 -0.00036 -0.00157 0.00058 0.00099 -0.00055 -0.00081 0.00136 0.00077 0.00002 -0.00079 -0.00075 0.00073 0.00002 -0.00026 -0.00101 0.00126 0.00072 0.00106 -0.00178 -0.00127 -0.00020 0.00146 -0.00059 -0.00115 0.00174 -0.00029 0.00159 -0.00028 -0.00055 0.00005 -0.00054 -0.00006 0.00144 -0.00138 0.00012 0.00100 -0.00112 -0.00052 -0.00046 0.00124 0.00024 -0.00026 -0.00026 -0.00006 0.00000 -0.00010 -0.00004 -0.00008 -0.00002 -0.00004 0.00002 0.00024 0.00008 -0.00010 0.00019 0.00003 -0.00015 -0.00021 -0.00012 0.00018 0.00011 -0.00009 0.00007 -0.00004 -0.00025 -0.00002 0.00004 0.00006 0.00026 -0.00013 -0.00006 -0.00009 -0.00003 0.00017 0.00008 0.00012 0.00003 -0.00006 -0.00002 0.00001 0.00004 -0.00001 -0.00016 0.00009 -0.00006 -0.00004 -0.00011 0.00011 0.00005 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00005 -0.00003 -0.00024 0.00019 -0.00002 0.00029 -0.00006 0.00013 0.00008 -0.00028 -0.00008 2.66972 2.65759 2.76201 2.65827 2.54803 2.61805 2.55714 2.62772 2.54346 2.60542 1.91984 1.91652 2.70168 2.67910 2.70434 2.75613 2.70930 2.64359 2.07027 2.06682 2.09129 2.07999 2.09130 2.72488 2.85708 2.07278 2.09091 2.09090 2.08018 1.85106 2.22650 2.20562 1.82079 2.04702 2.03958 2.04278 2.14609 2.09432 1.83557 2.28850 2.15911 1.93693 2.26739 2.07886 2.12001 2.11785 2.04533 2.09773 2.06602 2.11943 1.98042 2.13144 2.17132 2.05318 2.12793 2.10208 2.11046 2.04829 2.12443 1.94280 1.90916 1.94291 1.88065 1.90553 1.88070 2.11329 2.06005 2.10985 2.15090 2.03751 2.09477 1.94326 1.94333 1.90724 1.86965 1.89956 1.89967 0.00001 -3.14153 -3.14149 0.00015 -0.00007 -3.14154 3.14144 -0.00003 2.07746 0.00112 -2.07535 -1.06403 -3.14037 1.06634 -0.00008 3.14156 0.00009 3.14156 3.14156 0.00004 0.00001 3.14155 0.00001 -3.14156 0.00004 -3.14148 3.14151 0.00005 -0.00096 3.14077 0.00004 3.14159 -3.14159 -0.00005 3.14158 0.00002 0.00005 -3.14152 0.00003 3.14156 -3.14151 0.00002 -0.00005 3.14153 -3.14158 0.00000 3.14158 -0.00003 0.00001 3.14157 -0.00003 3.14159 3.14154 -0.00003 -0.00005 3.14146 3.14159 -0.00008 2.09784 -2.10009 -0.00103 -1.04380 1.04145 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001215 0.000230 0.006231 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.033585e-05 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 11 11 12 13 13 13 14 14 15 16 16 16 6 10 13 7 10 8 14 9 15 10 23 24 7 11 8 9 12 12 17 18 19 20 21 15 16 22 25 26 27 1.4128 1.4076 1.462 1.4065 1.3484 1.3852 1.3545 1.3895 1.3471 1.3787 1.0159 1.0144 1.4305 1.418 1.4316 1.4601 1.4344 1.3988 1.0958 1.0937 1.1068 1.1009 1.1068 1.4411 1.5121 1.097 1.1066 1.1066 1.1009 -DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 10 7 8 9 10 10 23 1 1 7 2 2 6 3 3 7 4 4 8 1 1 2 6 6 12 9 9 11 1 1 1 19 19 20 3 3 15 4 4 14 14 14 14 25 25 26 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 13 13 10 14 15 23 24 24 7 11 11 6 8 8 7 9 9 8 12 12 2 5 5 12 17 17 11 18 18 19 20 21 20 21 21 15 16 16 14 22 22 25 26 27 26 27 27 106.0403 127.5471 126.4126 104.3952 117.2958 116.8796 117.1329 122.9284 119.9386 105.2021 131.1678 123.6301 110.9341 129.911 119.1549 121.5104 121.302 117.1876 120.2058 118.4322 121.362 113.4284 122.0618 124.5098 117.7109 121.9324 120.3567 120.9544 117.4243 121.6213 111.3308 109.2958 111.337 107.7844 109.1762 107.7872 121.0859 117.9498 120.9643 123.231 116.6835 120.0856 111.3704 111.3711 109.2062 107.1095 108.8516 108.8581 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 13 13 6 6 13 13 6 6 6 10 10 10 10 10 7 7 14 14 8 8 15 15 9 9 23 23 24 24 1 1 11 11 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 6 6 17 17 3 3 16 16 3 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 10 10 10 10 13 13 13 13 13 13 7 7 10 10 8 8 14 14 9 9 15 15 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 7 11 7 11 2 5 2 5 19 20 21 19 20 21 6 8 1 5 7 9 15 16 8 12 14 22 1 2 1 2 2 8 2 8 12 17 12 17 3 9 3 9 4 12 4 12 11 18 11 18 9 18 9 18 4 22 4 22 25 26 27 25 26 0.0039 -179.9964 -179.9887 0.0109 0.0006 -179.996 179.9934 -0.0032 119.0154 0.0597 -118.9033 -60.9758 -179.9315 61.1054 0.0074 180.0049 -0.0049 179.9916 180.0035 -0.002 0.0028 180.0121 0.0019 -180.0007 -0.0011 -180.0085 180.0028 0.0066 -0.0494 179.9544 -0.0072 179.9951 -180.0068 -0.0046 180.0027 0.0022 0.0023 -179.9983 0.0022 180.0074 -180.0006 0.0047 -0.0003 180.0023 -180.0056 -0.0029 180.0033 0.0021 0.0007 179.9995 -0.0003 180.0009 180.0002 0.0015 -0.0013 180.0063 179.9891 -0.0033 120.1808 -120.3229 -0.0668 -59.8099 59.6864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1511999999999 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221663 0.000000 4.525782 2.918922 0.000000 5.463337 4.898796 2.802041 0.000000 2.351007 2.403589 5.319679 7.129121 0.000000 1.370797 2.276829 3.617917 4.125109 3.490345 0.000000 2.184060 1.377464 2.350035 3.659485 3.469986 1.390510 0.000000 3.517720 2.531214 1.350949 2.374077 4.828935 2.407098 1.408007 0.000000 4.122933 3.764959 2.423303 1.344850 5.876905 2.780324 2.438004 1.405363 0.000000 1.366786 1.314096 4.164130 5.788855 1.354073 2.211231 2.137183 3.523603 4.525293 0.000000 2.528196 3.603258 4.176034 3.683889 4.818044 1.392552 2.446625 2.826559 2.452243 3.586427 0.000000 3.717243 4.145951 3.669367 2.394169 5.844109 2.379828 2.784278 2.410248 1.394577 4.520189 1.401876 0.000000 1.446729 3.615202 5.945064 6.586607 2.899823 2.505344 3.595065 4.861385 5.247364 2.515158 3.153614 4.530937 0.000000 5.744493 4.261065 1.344365 2.385761 6.663191 4.692426 3.564581 2.285448 2.706908 5.490177 4.954640 4.099664 7.126558 0.000000 6.129786 5.072758 2.375573 1.350035 7.445175 4.891451 4.068043 2.660039 2.305576 6.169041 4.757171 3.604783 7.396700 1.374943 0.000000 6.945179 5.175004 2.424495 3.743015 7.507603 6.020420 4.774241 3.648862 4.195242 6.475383 6.407074 5.588132 8.368963 1.488478 2.488234 0.000000 2.902826 4.453505 5.259870 4.556881 5.251459 2.177590 3.435514 3.910287 3.428635 4.170064 1.083837 2.164736 3.007210 6.012968 5.722674 7.475576 0.000000 4.641605 5.233221 4.563466 2.643908 6.854864 3.365179 3.873526 3.397607 2.148896 5.552885 2.143193 1.089266 5.260265 4.762654 3.984404 6.230308 2.467613 0.000000 2.069893 3.988904 6.451201 7.225531 2.892572 3.189556 4.147104 5.439903 5.895489 2.818565 3.879863 5.225112 1.093227 7.660078 7.990711 8.850095 3.721175 5.950928 0.000000 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1.25842 1.27731 1.29940 1.37330 1.41598 1.43992 1.50320 1.52630 1.56523 22.30568 22.41837 22.48502 22.53646 22.60449 22.61731 22.63457 22.68987 22.69179 22.74039 22.83447 31.45820 31.51088 31.55866 31.58542 31.59177 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 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0.23238 0.14189 0.21859 1.17414 0.81428 0.72650 0.71401 0.92517 0.90890 0.92610 0.20502 0.20239 0.20021 0.51982 0.24829 0.51501 0.23390 0.51519 0.24255 0.51414 0.23278 0.51520 0.24249 0.52170 0.21905 0.48697 0.17064 0.49410 0.17453 0.51166 0.26222 0.51165 0.26235 0.50913 0.22946 -6.4356 -0.4477 -0.0014 6.4511 -55.4670 -92.2766 -95.3579 3.5511 0.0159 -0.0040 25.5668 -11.2428 -14.3240 3.5511 0.0159 -0.0040 -100.8768 0.6370 0.0010 -41.5606 49.1432 -0.0346 5.7529 0.5315 -0.0144 0.0303 -2925.3914 -1117.9834 -110.5795 -93.1669 0.1849 -73.2223 -0.0618 0.0017 0.0047 -721.4128 -645.3188 -241.7690 -0.0997 0.0654 -2.1098 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 0 202.1511999999999 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304092 0.000000 4.712288 3.059725 0.000000 5.573653 5.026674 2.878915 0.000000 2.437678 2.413579 5.469187 7.265388 0.000000 1.412834 2.337220 3.747396 4.185014 3.575151 0.000000 2.258866 1.406543 2.457900 3.746530 3.519729 1.430528 0.000000 3.615679 2.571308 1.385242 2.470636 4.891353 2.468044 1.431587 0.000000 4.184994 3.828843 2.480401 1.389522 5.955773 2.796059 2.468069 1.460084 0.000000 1.407589 1.348416 4.329130 5.909306 1.378662 2.253088 2.177064 3.585675 4.584796 0.000000 2.577657 3.689383 4.299216 3.713515 4.932559 1.417990 2.510770 2.914114 2.465360 3.652224 0.000000 3.780160 4.247841 3.789932 2.426120 5.959072 2.410806 2.861102 2.523721 1.434363 4.600167 1.398792 0.000000 1.462038 3.705623 6.149171 6.713453 3.007301 2.579009 3.691415 4.987309 5.336367 2.561648 3.238534 4.616518 0.000000 5.919026 4.408825 1.354466 2.453450 6.820802 4.806253 3.669372 2.339727 2.765313 5.655894 5.053447 4.199572 7.317889 0.000000 6.265570 5.220317 2.434582 1.347108 7.599739 4.965924 4.162779 2.733815 2.331962 6.316252 4.796945 3.640933 7.544838 1.441147 0.000000 7.168688 5.369209 2.457795 3.823446 7.714880 6.174139 4.915695 3.724162 4.277017 6.695211 6.537695 5.711365 8.606901 1.512068 2.570132 0.000000 2.930653 4.539329 5.395031 4.594090 5.368167 2.203459 3.504613 4.009916 3.459992 4.227545 1.095815 2.169503 3.071495 6.123019 5.768717 7.616332 0.000000 4.729995 5.341446 4.645853 2.611780 6.994704 3.421543 3.953757 3.492384 2.167647 5.651260 2.181069 1.093713 5.383770 4.810718 3.952124 6.293884 2.526073 0.000000 2.130673 4.127250 6.701961 7.386530 3.048832 3.296527 4.285240 5.603847 6.017338 2.916125 3.983918 5.333967 1.106791 7.897821 8.180888 9.140565 3.791937 6.090649 0.000000 2.100760 4.392669 6.432245 6.508464 4.071667 2.688042 4.036538 5.148160 5.188789 3.435049 2.823260 4.213875 1.100874 7.478482 7.493738 8.861906 2.316841 4.803471 1.783597 0.000000 2.130752 4.127826 6.701987 7.385757 3.050492 3.296001 4.285211 5.603620 6.016631 2.917015 3.982760 5.332872 1.106794 7.897668 8.180377 9.140658 3.790396 6.089322 1.804088 1.783632 0.000000 7.349293 6.300601 3.418607 2.084546 8.688898 6.030727 5.259757 3.830679 3.319228 7.411824 5.757106 4.508269 8.606613 2.205752 1.097000 2.790734 6.672854 4.618849 9.244741 8.507889 9.244192 0.000000 3.331800 2.614102 5.514072 7.637094 1.015852 4.300407 3.936373 5.185334 6.403269 2.051851 5.703988 6.602997 4.020520 6.861652 7.801152 7.576268 6.244047 7.671887 4.024111 5.076643 4.025760 8.866420 0.000000 2.698948 3.333047 6.388515 7.983182 1.014363 4.035504 4.278456 5.694518 6.631599 2.109508 5.276328 6.444768 2.734662 7.731240 8.425749 8.683589 5.517468 7.423359 2.594233 3.834879 2.595754 9.521315 1.757674 0.000000 7.834366 6.085489 3.199476 4.172535 8.417826 6.808851 5.597382 4.377849 4.784074 7.395691 7.092223 6.192900 9.256315 2.174967 2.892557 1.106634 8.150088 6.687986 9.713083 9.476003 9.877205 2.850689 8.279009 9.380107 0.000000 7.835500 6.086800 3.200296 4.172037 8.419365 6.809725 5.598388 4.378548 4.784219 7.397040 7.092740 6.193070 9.257477 2.174962 2.891740 1.106617 8.150570 6.687863 9.878181 9.477211 9.714405 2.849182 8.280637 9.381515 1.780394 0.000000 7.032635 5.007977 2.513971 4.595481 7.229853 6.217602 4.848889 3.896778 4.770679 6.356387 6.807386 6.177561 8.493488 2.143281 3.466915 1.100931 7.902738 6.895151 8.972689 8.881439 8.972813 3.848826 6.962417 8.228585 1.795554 1.795613 0.000000 1.1478106 0.3512015 0.2698487 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 36415 LenC2= 6370 LenP2D= 21615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-04 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -698.370794154405 -698.417916562619 -0.047122408215 -698.553037650084 -0.135121087464 -698.558713126589 -0.005675476505 -698.598011594127 -0.039298467538 -698.600346104077 -0.002334509950 -698.600773048726 -0.000426944649 -698.600808056651 -0.000035007924 -698.600814398517 -0.000006341866 -698.600838241525 -0.000023843008 -698.600838294075 -0.000000052551 -698.600838423491 -0.000000129416 -698.600838487596 -0.000000064105 -698.600838494237 -0.000000006640 -698.600838494454 -0.000000000217 -698.600838494506 -0.000000000052 -698.600838494517 -0.000000000012 -698.600838495 17 6.967385277962e+02 -3.718265980727e+03 1.277409904061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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. -2.53194408e+00 -1.76153933e-01 -5.66602746e-04 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025280355 -0.031075018 0.000041860 0.023408931 0.036416540 0.000053892 0.012164828 0.017376627 0.000040199 0.035018621 -0.016438619 -0.000012162 -0.024072855 0.024823764 -0.000014233 0.000593829 -0.010441183 0.000035328 0.011611439 0.001238110 -0.000086469 -0.018597143 0.033468009 -0.000024644 -0.005949870 -0.000938567 0.000004758 -0.011641637 0.001158486 -0.000041684 0.015007960 -0.011419674 -0.000003320 -0.024163395 -0.036307937 0.000011383 -0.000176885 0.007484701 -0.000016608 -0.006826993 0.042438297 0.000046661 0.007329859 -0.047867573 0.000015328 0.002682253 0.008553654 -0.000110349 -0.003886418 -0.006513078 -0.000001291 0.004622391 -0.002389421 -0.000001603 -0.009664268 -0.002326373 0.005453527 0.000456865 -0.004681737 0.000012331 -0.009684911 -0.002334603 -0.005472309 0.008343088 0.000463162 -0.000010484 0.006838006 -0.000099793 0.000012404 0.001351268 -0.003983082 0.000001502 0.007254895 0.000669034 0.004231301 0.007258027 0.000680248 -0.004165808 -0.003997531 0.002046027 0.000000491 0.047867573 0.013945750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.623942972811 -698.624002085535 -0.000059112724 -698.623976921204 0.000025164331 -698.624008594256 -0.000031673052 -698.624009627607 -0.000001033351 -698.624009698314 -0.000000070707 -698.624009717366 -0.000000019053 -698.624009717770 -0.000000000403 -698.624009717877 -0.000000000107 -698.624009717905 -0.000000000028 -698.624009717888 0.000000000017 -698.624009718 11 6.953510374817e+02 -3.671481425744e+03 1.254897021119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.063263 -14.030399 -14.000155 -13.993169 -13.978536 -10.004255 -9.961786 -9.945195 -9.940905 -9.937855 -9.934895 -9.928639 -9.926982 -9.917230 -9.901489 -9.884394 -0.950606 -0.884857 -0.847965 -0.824980 -0.815780 -0.759864 -0.703112 -0.677173 -0.661296 -0.640053 -0.597640 -0.567630 -0.551737 -0.537557 -0.506275 -0.493353 -0.473733 -0.464123 -0.440738 -0.439952 -0.421675 -0.402500 -0.388839 -0.388235 -0.380701 -0.374377 -0.367451 -0.347415 -0.341274 -0.335782 -0.323204 -0.305775 -0.288742 -0.258860 -0.242502 -0.228125 -0.214806 -0.205577 -0.178759 -0.173346 -0.081052 -0.044514 -0.013288 0.025195 0.030840 0.046516 0.062211 0.087140 0.093224 0.102294 0.109209 0.117291 0.131036 0.138820 0.139854 0.153452 0.157958 0.165219 0.176655 0.177595 0.193359 0.197515 0.198128 0.207159 0.220126 0.232620 0.244831 0.258691 0.261764 0.264122 0.267272 0.273079 0.279148 0.283100 0.296457 0.308720 0.315133 0.323286 0.324543 0.339828 0.342542 0.354086 0.355993 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0.18512 1.17434 0.81412 0.74738 0.53153 0.93243 0.90923 0.78831 0.14266 0.06644 0.26096 1.17437 0.81405 0.75093 0.56375 0.90958 0.93420 0.77261 0.02077 0.16057 0.24094 1.17421 0.81441 0.73139 0.72424 0.82297 0.91969 0.95916 0.12239 0.19292 0.20144 1.17445 0.81413 0.77318 0.35616 0.87894 0.91958 0.74732 -0.12638 0.00770 0.22094 1.17439 0.81414 0.76680 0.51365 0.94298 0.88471 0.76465 0.20826 0.13623 0.22620 1.17419 0.81431 0.72474 0.72869 0.91599 0.90111 0.92013 0.20135 0.20257 0.20479 0.51448 0.25940 0.51156 0.23406 0.50942 0.24818 0.51031 0.23845 0.50942 0.24815 0.51608 0.24068 0.48546 0.16959 0.49327 0.17801 0.50661 0.26687 0.50663 0.26691 0.50619 0.23509 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.231953 -0.048431 0.014665 -0.001785 -0.627804 0.350794 -0.068104 -0.054369 0.057520 0.122187 -0.367393 -0.341757 -0.662824 0.233987 -0.432021 -0.787861 0.226113 0.254378 0.242398 0.251240 0.242430 0.243231 0.344953 0.328713 0.226513 0.226461 0.258720 0.00000 -2.45717617e+00 -2.42759391e-01 -3.10770021e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2455 -0.6170 -0.0008 6.2759 -53.4814 -92.0798 -96.5393 4.2174 0.0100 -0.0019 27.2188 -11.3797 -15.8391 4.2174 0.0100 -0.0019 -100.6945 -3.4683 0.0099 -40.2909 46.8461 -0.0232 6.3533 -0.4141 -0.0029 0.0190 -3004.3310 -1158.7642 -113.1473 -80.4293 0.0415 -83.1763 -0.0434 -0.1258 -0.0116 -752.8833 -681.8118 -251.3376 -0.0558 -0.0152 -4.5928 0 -698.6240097 3.807E-9 4.255E-4 20.2365059,-8.4605127,-11.7759932,3.1355071,0.0074287,-0.0013913 C01 [X(C11H11N5)] -2.4571762 -0.2427594 -0.0003108 @ 0.000288691 0.000976397 0.000003843 -0.000191959 0.000173567 0.000010753 0.000811058 -0.000162688 0.000001298 0.001055473 0.000557049 0.000003841 0.000025750 -0.000106023 -0.000001360 0.000616115 0.000309334 0.000003837 -0.000463290 -0.000169871 -0.000005468 0.000330339 -0.001477159 -0.000013237 -0.001478097 0.000886591 -0.000003857 0.000063893 -0.001271934 -0.000006498 -0.000442591 -0.000167520 0.000003461 0.000502616 0.000465454 0.000000361 0.000209090 -0.000059444 -0.000001471 -0.001151275 0.000684798 0.000013146 -0.000304920 -0.000986606 0.000006536 0.000083887 -0.000174710 -0.000004152 0.000071179 0.000181424 -0.000001291 0.000066344 0.000009803 0.000000025 0.000091029 -0.000003618 -0.000056867 -0.000142006 0.000121111 0.000000397 0.000091088 -0.000004217 0.000056503 -0.000105334 0.000063085 -0.000006519 0.000012414 0.000057225 0.000001859 0.000077631 0.000093621 -0.000001347 -0.000140612 -0.000002641 -0.000048998 -0.000135382 0.000001817 0.000045377 0.000158868 0.000005156 -0.000000173 202.1511999999999 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000062275 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1511999999999 0 1 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26670.inp" -scrdir="/scratch/" chk=000062275-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 000062275 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001551 0.000431 0.005211 0.001973 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.420781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.6093668839 182 428 182 56 56 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 27 27 27 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 0 202.1511999999999 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304092 0.000000 4.712287 3.059725 0.000000 5.573653 5.026674 2.878915 0.000000 2.437679 2.413578 5.469187 7.265389 0.000000 1.412833 2.337219 3.747396 4.185014 3.575150 0.000000 2.258865 1.406543 2.457900 3.746530 3.519729 1.430528 0.000000 3.615679 2.571309 1.385241 2.470636 4.891353 2.468044 1.431586 0.000000 4.184994 3.828843 2.480400 1.389523 5.955772 2.796059 2.468069 1.460084 0.000000 1.407589 1.348415 4.329129 5.909307 1.378661 2.253089 2.177065 3.585676 4.584796 0.000000 2.577657 3.689383 4.299215 3.713515 4.932559 1.417990 2.510770 2.914113 2.465359 3.652225 0.000000 3.780160 4.247841 3.789932 2.426120 5.959072 2.410807 2.861102 2.523720 1.434363 4.600167 1.398792 0.000000 1.462039 3.705622 6.149171 6.713454 3.007300 2.579009 3.691415 4.987309 5.336368 2.561648 3.238535 4.616520 0.000000 5.919026 4.408826 1.354467 2.453449 6.820803 4.806253 3.669372 2.339727 2.765313 5.655894 5.053447 4.199572 7.317890 0.000000 6.265569 5.220317 2.434582 1.347107 7.599739 4.965924 4.162778 2.733814 2.331962 6.316252 4.796944 3.640933 7.544838 1.441146 0.000000 7.168687 5.369209 2.457795 3.823445 7.714880 6.174138 4.915695 3.724162 4.277016 6.695211 6.537694 5.711365 8.606900 1.512068 2.570132 0.000000 2.930652 4.539329 5.395030 4.594090 5.368167 2.203459 3.504613 4.009915 3.459992 4.227545 1.095815 2.169504 3.071496 6.123019 5.768717 7.616331 0.000000 4.729994 5.341446 4.645852 2.611780 6.994704 3.421543 3.953756 3.492384 2.167647 5.651260 2.181069 1.093713 5.383771 4.810718 3.952124 6.293883 2.526073 0.000000 2.130673 4.127250 6.701960 7.386531 3.048832 3.296527 4.285240 5.603847 6.017337 2.916125 3.983919 5.333968 1.106791 7.897821 8.180888 9.140564 3.791937 6.090649 0.000000 2.100760 4.392669 6.432244 6.508464 4.071666 2.688041 4.036538 5.148159 5.188788 3.435049 2.823260 4.213875 1.100875 7.478483 7.493737 8.861905 2.316841 4.803471 1.783597 0.000000 2.130753 4.127825 6.701987 7.385757 3.050491 3.296001 4.285211 5.603620 6.016631 2.917015 3.982761 5.332872 1.106794 7.897668 8.180377 9.140658 3.790397 6.089322 1.804088 1.783632 0.000000 7.349292 6.300602 3.418607 2.084546 8.688899 6.030727 5.259757 3.830679 3.319228 7.411824 5.757105 4.508268 8.606613 2.205751 1.097001 2.790734 6.672854 4.618849 9.244741 8.507889 9.244192 0.000000 3.331800 2.614102 5.514072 7.637095 1.015853 4.300407 3.936374 5.185334 6.403269 2.051851 5.703989 6.602998 4.020519 6.861653 7.801152 7.576268 6.244048 7.671887 4.024111 5.076643 4.025760 8.866420 0.000000 2.698949 3.333047 6.388515 7.983183 1.014363 4.035504 4.278457 5.694519 6.631599 2.109508 5.276329 6.444769 2.734661 7.731241 8.425749 8.683589 5.517468 7.423359 2.594233 3.834880 2.595754 9.521315 1.757674 0.000000 7.834366 6.085490 3.199476 4.172535 8.417826 6.808851 5.597382 4.377849 4.784074 7.395691 7.092223 6.192900 9.256316 2.174967 2.892558 1.106634 8.150088 6.687986 9.713083 9.476003 9.877205 2.850689 8.279009 9.380107 0.000000 7.835499 6.086800 3.200296 4.172037 8.419365 6.809725 5.598388 4.378548 4.784219 7.397040 7.092739 6.193070 9.257477 2.174962 2.891740 1.106617 8.150569 6.687862 9.878180 9.477210 9.714405 2.849182 8.280637 9.381515 1.780394 0.000000 7.032634 5.007978 2.513972 4.595481 7.229854 6.217603 4.848889 3.896779 4.770679 6.356387 6.807386 6.177561 8.493488 2.143281 3.466915 1.100931 7.902738 6.895151 8.972689 8.881439 8.972813 3.848826 6.962417 8.228585 1.795553 1.795613 0.000000 C11H11N5 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 0 202.1511999999999 AuxInfo=1/0/N:16,13,12,11,15,14,9,6,8,7,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:27NN2N2N2NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s2s5;s6;s9s11;s1;s3;s4s14;s14;s11;s12;s13;s13;s13;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1478107 0.3512015 0.2698487 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= 36415 LenC2= 6370 LenP2D= 21615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.99D-04 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -698.405083110394 -698.430552217948 -0.025469107554 -698.573270054236 -0.142717836288 -698.578032768537 -0.004762714301 -698.620461745936 -0.042428977399 -698.623543181808 -0.003081435871 -698.624004645325 -0.000461463517 -698.624050200271 -0.000045554946 -698.624058702563 -0.000008502292 -698.624027404762 0.000031297801 -698.624027389197 0.000000015565 -698.624027560021 -0.000000170824 -698.624027605792 -0.000000045771 -698.624027613337 -0.000000007545 -698.624027613529 -0.000000000192 -698.624027613560 -0.000000000031 -698.624027613573 -0.000000000014 -698.624027614 17 6.953509028178e+02 -3.671481152805e+03 1.254896855490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 7.70D+02 1.70D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.85D+02 2.41D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.07D+00 1.13D-01. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 6.53D-04 2.94D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 1.36D-07 5.68D-05. 14 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 1.25D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 2.81D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.856 -2.810 165.639 -0.020 -0.006 69.673 527.888 -16.338 371.887 -0.036 -0.011 109.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.800S Sat Jun 3 04:19:16 2017 -14.06327 -14.03040 -14.00016 -13.99317 -13.97854 -10.00426 -9.96179 -9.94520 -9.94091 -9.93786 -9.93490 -9.92864 -9.92699 -9.91724 -9.90149 -9.88439 -0.95061 -0.88486 -0.84796 -0.82498 -0.81578 -0.75987 -0.70311 -0.67717 -0.66130 -0.64005 -0.59764 -0.56763 -0.55174 -0.53756 -0.50628 -0.49335 -0.47373 -0.46412 -0.44074 -0.43995 -0.42168 -0.40250 -0.38884 -0.38824 -0.38070 -0.37438 -0.36745 -0.34742 -0.34128 -0.33578 -0.32321 -0.30578 -0.28874 -0.25886 -0.24250 -0.22813 -0.21481 -0.20558 -0.17876 -0.17335 -0.08105 -0.04452 -0.01329 0.02519 0.03084 0.04652 0.06221 0.08713 0.09322 0.10229 0.10920 0.11728 0.13103 0.13882 0.13984 0.15345 0.15795 0.16522 0.17665 0.17759 0.19335 0.19751 0.19812 0.20715 0.22012 0.23261 0.24483 0.25868 0.26175 0.26412 0.26727 0.27307 0.27914 0.28305 0.29645 0.30872 0.31513 0.32325 0.32454 0.33983 0.34253 0.35408 0.35600 0.36894 0.37657 0.38290 0.38955 0.39271 0.40104 0.41123 0.41888 0.42145 0.44411 0.44714 0.45241 0.45905 0.45919 0.46883 0.49795 0.51863 0.51932 0.52149 0.55737 0.57020 0.57988 0.58836 0.59411 0.62319 0.63300 0.65032 0.65289 0.67406 0.68884 0.70532 0.71959 0.73454 0.74644 0.77667 0.78649 0.83283 0.86537 0.87469 0.89151 0.91071 0.92090 0.93653 0.94571 0.95292 0.98004 0.99432 1.03171 1.03271 1.05175 1.07070 1.08987 1.10110 1.11629 1.14871 1.17017 1.18276 1.22564 1.23982 1.26492 1.28486 1.37184 1.41367 1.42468 1.49826 1.51303 1.55009 22.29955 22.41744 22.46531 22.51996 22.58985 22.60508 22.62492 22.65287 22.65770 22.72945 22.78903 31.45316 31.50127 31.54747 31.57224 31.57785 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.231994 -0.048438 0.014690 -0.001758 -0.627799 0.350860 -0.068117 -0.054344 0.057465 0.122225 -0.367448 -0.341764 -0.662844 0.233964 -0.432023 -0.787874 0.226131 0.254384 0.242406 0.251250 0.242439 0.243231 0.344947 0.328712 0.226515 0.226462 0.258722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N C C C C C C C C C C C -0.231994 -0.048438 0.014690 -0.001758 0.045860 0.350860 -0.068117 -0.054344 0.057465 0.122225 -0.141317 -0.087381 0.073250 0.233964 -0.188792 -0.076174 0.00000 2.46351299e+00 1.66681764e-01 -3.11488344e-04 2.65855940e+02 -2.81042664e+00 1.65639239e+02 -1.96246769e-02 -5.72672097e-03 6.96727370e+01 -73.6493 -2.6863 0.0001 0.0004 0.0007 8.3326 13.9084 58.2922 71.3870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.5592 58.2487 71.3825 84.4902 119.1348 151.8237 158.1653 212.3755 247.9594 260.6367 290.4077 311.5809 357.2072 358.0866 434.5707 451.1719 454.8649 465.9651 549.7931 559.0247 586.6015 587.6782 637.0166 656.0794 687.9818 718.2395 732.8810 779.8280 795.3203 831.1929 845.4830 903.8151 914.9354 945.1289 967.8885 1006.9476 1032.1689 1045.6017 1072.1737 1119.9769 1131.5217 1171.9261 1208.8003 1226.1840 1258.6475 1280.2015 1300.9915 1331.4132 1378.9826 1384.9512 1392.0496 1402.6371 1442.0061 1455.7596 1463.0973 1466.8411 1475.6588 1481.3586 1483.3055 1525.1269 1556.0676 1581.5033 1598.2717 1640.3856 2971.4570 2978.8252 3046.7193 3055.4639 3109.6811 3114.6799 3116.1387 3131.2126 3171.0452 3577.2190 3724.2495 1.0593 1.1816 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