Gaussian 09 GINC-KIMIK2021 CBGUSER 000215236 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1164 1 1 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8394.inp" -scrdir="/scratch/" chk=000215236.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215236 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 6 7 5 6 8 6 10 5 13 14 15 16 9 11 17 18 19 10 20 12 21 22 23 24 25 26 1.4963 1.436 1.3969 1.4983 1.3583 1.4706 1.3687 1.3595 1.5537 1.1134 1.1134 1.1145 1.1145 1.3839 1.4775 1.1073 1.112 1.1074 1.4284 1.0957 1.4777 1.1086 1.1055 1.1056 1.1061 1.106 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 6 5 5 6 6 1 1 1 5 5 13 2 2 2 4 4 15 1 1 2 1 1 9 2 2 2 17 17 18 7 7 10 3 3 9 7 7 7 21 21 22 10 10 10 24 24 25 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 6 8 8 10 5 13 14 13 14 14 4 15 16 15 16 16 2 3 3 9 11 11 17 18 19 18 19 19 10 20 20 9 12 12 21 22 23 22 23 23 24 25 26 25 26 26 110.5288 129.4028 120.0683 111.5546 122.4166 126.0288 117.7794 103.3049 110.674 110.677 112.1576 112.1596 107.8703 104.9532 110.1246 110.1348 112.1377 112.1393 107.3699 109.6584 122.2512 128.0904 116.6667 118.4458 124.8875 110.6787 110.9067 110.6903 107.75 108.9566 107.7535 122.0271 119.5181 118.4548 121.2073 117.2573 121.5354 112.3473 113.0625 113.0156 105.4041 105.4009 106.9885 112.0005 112.0182 113.1855 106.4614 106.3414 106.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 10 10 6 6 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 9 9 9 7 7 20 20 3 3 3 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 5 13 14 5 13 14 2 3 2 3 9 11 9 11 4 15 16 4 15 16 1 3 1 3 17 18 19 17 18 19 1 2 9 12 2 15 16 2 15 16 2 15 16 10 20 10 20 21 22 23 21 22 23 3 12 3 12 24 25 26 24 25 26 -0.0197 -120.2494 120.2139 -179.9703 59.7999 -59.7368 0.0061 -179.9706 179.962 -0.0147 179.9669 -0.0221 0.0204 -179.9686 -0.0234 -120.9052 120.8658 -179.9368 59.1814 -59.0476 0.0114 179.9864 179.921 -0.104 -60.3292 -179.8675 60.5821 119.7704 0.2321 -119.3183 0.0057 -179.9664 -0.0035 179.9943 0.0248 119.5705 -119.534 119.2352 -121.2191 -0.3236 -119.1901 0.3555 121.251 -0.0187 179.9782 179.9695 -0.0336 -179.6501 -60.4954 61.2325 0.3618 119.5166 -118.7555 0.0106 -179.9872 -179.9864 0.0158 120.0098 -120.4483 -0.2002 -59.9924 59.5496 179.7977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4833 LenP2D= 16748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.93D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00758 0.00961 0.01033 0.01061 0.01063 0.01239 0.01518 0.01621 0.01787 0.01959 0.01979 0.02135 0.03945 0.04123 0.05480 0.05801 0.07273 0.07361 0.07401 0.07415 0.07453 0.07575 0.08044 0.08101 0.08303 0.10518 0.13427 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16274 0.22703 0.23239 0.24047 0.24805 0.25000 0.25000 0.25067 0.25309 0.26511 0.31016 0.32125 0.32154 0.32242 0.32310 0.32335 0.32534 0.32748 0.32882 0.32899 0.32928 0.33024 0.33055 0.33077 0.33111 0.33517 0.34176 0.34848 0.36136 0.37028 0.40630 0.44467 0.47192 0.50656 0.51590 0.53261 RFO step: Lambda=-1.07237783D-05. 1 2 3 0.00180182 0.00000267 0.00000000 0.00000309 0.00000221 0.00000221 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.82245 2.64786 2.61619 2.81328 2.55697 2.77319 2.55414 2.58101 2.95674 2.08216 2.08218 2.08521 2.08525 2.64845 2.83603 2.08661 2.07908 2.08664 2.71268 2.06164 2.83559 2.07797 2.09079 2.09101 2.09065 2.09057 2.07689 1.93338 2.24407 2.10574 1.95086 2.14692 2.18540 2.04341 1.79888 1.92407 1.92408 1.95885 1.95910 1.89750 1.81472 1.92278 1.92260 1.95599 1.95587 1.89133 1.92694 2.15941 2.19684 2.03634 2.06992 2.17693 1.92730 1.89428 1.92773 1.90546 1.90346 1.90536 2.10329 2.08495 2.09494 2.11819 2.05008 2.11492 1.92876 1.94752 1.94745 1.88231 1.88189 1.87299 1.93517 1.93577 1.92992 1.85866 1.90104 1.90146 0.00159 -2.09235 2.09583 -3.14054 1.04870 -1.04630 -0.00094 3.14073 3.14114 -0.00038 -3.14103 0.00035 -0.00002 3.14136 0.00119 -2.09771 2.09986 -3.14009 1.04420 -1.04141 -0.00021 3.14130 3.14105 -0.00062 -1.05141 -3.13948 1.05549 2.09055 0.00247 -2.08574 0.00047 -3.14103 -0.00019 -3.14104 -0.00160 2.07473 -2.07766 2.06824 -2.13862 -0.00782 -2.07157 0.00476 2.13556 0.00028 3.14146 -3.14109 0.00009 -3.13390 -1.03960 1.05557 0.00746 2.10176 -2.08626 -0.00018 3.14064 -3.14135 -0.00054 2.10665 -2.11531 -0.00387 -1.03420 1.02703 3.13847 0.00035 0.00011 -0.00011 -0.00030 0.00081 0.00025 0.00113 -0.00036 0.00075 0.00019 0.00018 0.00023 0.00022 -0.00026 0.00051 0.00012 0.00017 0.00011 -0.00001 0.00009 0.00047 -0.00004 -0.00013 -0.00013 -0.00011 -0.00011 0.00002 -0.00008 -0.00013 0.00020 -0.00027 0.00055 -0.00027 -0.00018 -0.00015 -0.00006 -0.00005 0.00008 0.00007 0.00010 0.00027 -0.00012 -0.00012 -0.00008 -0.00007 0.00012 0.00023 -0.00030 0.00008 -0.00007 0.00045 -0.00038 -0.00005 -0.00009 -0.00008 0.00009 0.00005 0.00009 0.00017 -0.00022 0.00005 0.00017 -0.00037 0.00020 -0.00019 -0.00010 -0.00009 0.00016 0.00015 0.00010 -0.00020 -0.00020 -0.00002 0.00017 0.00013 0.00013 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00013 -0.00014 -0.00011 0.00011 0.00009 0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00057 -0.00167 -0.00043 0.00006 0.00056 0.00063 -0.00005 0.00014 0.00055 -0.00020 -0.00020 -0.00017 -0.00017 0.00058 0.00098 -0.00011 -0.00010 -0.00011 0.00002 -0.00013 0.00093 -0.00032 -0.00011 -0.00010 -0.00014 -0.00014 -0.00021 0.00018 -0.00045 0.00027 -0.00016 0.00055 -0.00039 0.00000 -0.00017 0.00018 0.00020 -0.00043 -0.00039 0.00058 -0.00022 0.00063 0.00063 -0.00073 -0.00075 0.00046 0.00037 0.00012 -0.00050 0.00025 0.00049 -0.00074 -0.00012 -0.00009 -0.00012 0.00041 -0.00047 0.00040 -0.00068 -0.00009 0.00077 0.00005 -0.00010 0.00006 -0.00083 -0.00106 -0.00101 0.00136 0.00134 0.00042 -0.00098 -0.00097 -0.00104 0.00026 0.00144 0.00144 0.00008 0.00059 -0.00037 -0.00004 0.00047 -0.00049 0.00000 -0.00009 0.00011 0.00002 0.00009 0.00003 -0.00004 -0.00010 0.00015 0.00081 -0.00054 0.00008 0.00074 -0.00061 -0.00010 -0.00001 -0.00003 0.00007 0.00034 -0.00004 -0.00040 0.00026 -0.00012 -0.00048 0.00001 -0.00010 -0.00002 0.00001 -0.00013 0.00012 -0.00037 -0.00023 0.00002 -0.00046 -0.00008 0.00017 -0.00031 0.00002 0.00001 0.00009 0.00008 0.00017 0.00063 -0.00028 0.00011 0.00056 -0.00035 0.00000 -0.00003 0.00002 -0.00001 0.00045 -0.00049 -0.00002 0.00048 -0.00046 0.00001 0.00076 0.00113 -0.00015 -0.00126 0.00116 0.00024 0.00225 -0.00075 0.00273 0.00062 0.00056 0.00074 0.00071 -0.00082 0.00125 0.00042 0.00046 0.00041 -0.00005 0.00031 0.00118 -0.00004 -0.00034 -0.00033 -0.00027 -0.00027 0.00008 -0.00017 -0.00064 0.00081 -0.00094 0.00202 -0.00108 -0.00053 -0.00108 -0.00187 -0.00176 0.00111 0.00107 0.00219 0.00130 -0.00140 -0.00134 0.00017 0.00026 0.00090 0.00089 -0.00092 0.00004 -0.00065 0.00172 -0.00107 -0.00034 -0.00086 -0.00053 0.00058 0.00060 0.00058 0.00071 -0.00110 0.00039 0.00058 -0.00143 0.00085 -0.00097 -0.00015 -0.00006 0.00045 0.00039 0.00042 -0.00088 -0.00086 0.00036 0.00076 0.00034 0.00033 0.00143 0.00164 0.00123 0.00072 0.00094 0.00053 -0.00094 -0.00018 -0.00030 0.00046 0.00044 0.00054 -0.00033 -0.00023 0.00091 0.00067 0.00129 0.00016 -0.00007 0.00054 -0.00003 -0.00081 0.00074 -0.00005 -0.00026 -0.00024 -0.00009 -0.00111 -0.00109 -0.00094 -0.00033 0.00056 0.00009 0.00006 -0.00135 -0.00215 -0.00067 -0.00367 -0.00448 -0.00299 0.00085 0.00004 0.00153 0.00011 0.00021 0.00000 0.00010 0.00140 0.00121 0.00160 0.00150 0.00131 0.00170 0.00001 0.00004 -0.00009 -0.00005 0.00010 -0.00007 0.00002 0.00006 -0.00011 -0.00002 0.00133 -0.00054 -0.00058 -0.00120 0.00172 0.00087 0.00220 -0.00061 0.00328 0.00042 0.00037 0.00057 0.00054 -0.00023 0.00223 0.00031 0.00036 0.00030 -0.00004 0.00018 0.00211 -0.00036 -0.00045 -0.00043 -0.00041 -0.00041 -0.00013 0.00001 -0.00108 0.00108 -0.00110 0.00257 -0.00147 -0.00054 -0.00125 -0.00169 -0.00156 0.00068 0.00068 0.00277 0.00108 -0.00077 -0.00071 -0.00056 -0.00049 0.00136 0.00126 -0.00080 -0.00046 -0.00040 0.00221 -0.00181 -0.00046 -0.00095 -0.00065 0.00099 0.00013 0.00098 0.00003 -0.00119 0.00116 0.00063 -0.00153 0.00091 -0.00180 -0.00121 -0.00108 0.00180 0.00172 0.00083 -0.00187 -0.00183 -0.00068 0.00101 0.00178 0.00177 0.00151 0.00223 0.00086 0.00069 0.00141 0.00004 -0.00094 -0.00027 -0.00019 0.00048 0.00053 0.00057 -0.00036 -0.00033 0.00106 0.00149 0.00074 0.00024 0.00067 -0.00008 -0.00013 -0.00082 0.00071 0.00002 0.00008 -0.00027 -0.00049 -0.00085 -0.00121 -0.00142 -0.00032 0.00046 0.00008 0.00007 -0.00148 -0.00203 -0.00103 -0.00390 -0.00445 -0.00345 0.00077 0.00022 0.00122 0.00013 0.00021 0.00010 0.00018 0.00157 0.00183 0.00132 0.00161 0.00187 0.00135 0.00001 0.00002 -0.00007 -0.00006 0.00054 -0.00055 0.00000 0.00054 -0.00056 0.00000 2.82378 2.64732 2.61561 2.81208 2.55870 2.77406 2.55634 2.58041 2.96002 2.08258 2.08254 2.08578 2.08579 2.64822 2.83826 2.08692 2.07944 2.08693 2.71264 2.06182 2.83770 2.07761 2.09034 2.09058 2.09024 2.09016 2.07676 1.93338 2.24298 2.10682 1.94976 2.14949 2.18394 2.04288 1.79763 1.92238 1.92252 1.95952 1.95978 1.90027 1.81580 1.92201 1.92189 1.95543 1.95539 1.89269 1.92820 2.15861 2.19638 2.03594 2.07213 2.17512 1.92684 1.89333 1.92708 1.90645 1.90358 1.90634 2.10332 2.08377 2.09610 2.11882 2.04854 2.11582 1.92696 1.94631 1.94637 1.88411 1.88361 1.87382 1.93329 1.93394 1.92924 1.85967 1.90282 1.90323 0.00311 -2.09012 2.09669 -3.13985 1.05011 -1.04626 -0.00188 3.14046 3.14095 0.00011 -3.14049 0.00092 -0.00038 3.14103 0.00225 -2.09623 2.10060 -3.13985 1.04487 -1.04149 -0.00034 3.14048 -3.14142 -0.00060 -1.05133 -3.13976 1.05500 2.08969 0.00127 -2.08716 0.00015 -3.14058 -0.00012 -3.14097 -0.00308 2.07269 -2.07870 2.06434 -2.14307 -0.01127 -2.07080 0.00498 2.13678 0.00041 -3.14152 -3.14099 0.00027 -3.13233 -1.03777 1.05688 0.00907 2.10363 -2.08490 -0.00017 3.14065 -3.14142 -0.00060 2.10719 -2.11586 -0.00387 -1.03366 1.02648 3.13847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001126 0.000202 0.006746 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151943e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 6 7 5 6 8 6 10 5 13 14 15 16 9 11 17 18 19 10 20 12 21 22 23 24 25 26 1.4936 1.4012 1.3844 1.4887 1.3531 1.4675 1.3516 1.3658 1.5646 1.1018 1.1018 1.1034 1.1035 1.4015 1.5008 1.1042 1.1002 1.1042 1.4355 1.091 1.5005 1.0996 1.1064 1.1065 1.1063 1.1063 1.099 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 6 5 5 6 6 1 1 1 5 5 13 2 2 2 4 4 15 1 1 2 1 1 9 2 2 2 17 17 18 7 7 10 3 3 9 7 7 7 21 21 22 10 10 10 24 24 25 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 6 8 8 10 5 13 14 13 14 14 4 15 16 15 16 16 2 3 3 9 11 11 17 18 19 18 19 19 10 20 20 9 12 12 21 22 23 22 23 23 24 25 26 25 26 26 110.7742 128.5757 120.6501 111.7763 123.0093 125.2145 117.0788 103.0683 110.2411 110.2414 112.2337 112.248 108.7186 103.9755 110.1673 110.1571 112.07 112.0633 108.3654 110.4056 123.7249 125.8695 116.6734 118.5976 124.7289 110.4264 108.5343 110.4506 109.1746 109.06 109.1692 120.5095 119.4591 120.0314 121.3633 117.4609 121.1759 110.5097 111.5847 111.5805 107.8484 107.8244 107.3147 110.8769 110.9115 110.5764 106.4935 108.9218 108.9456 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 10 10 6 6 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 9 9 9 7 7 20 20 3 3 3 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 5 13 14 5 13 14 2 3 2 3 9 11 9 11 4 15 16 4 15 16 1 3 1 3 17 18 19 17 18 19 1 2 9 12 2 15 16 2 15 16 2 15 16 10 20 10 20 21 22 23 21 22 23 3 12 3 12 24 25 26 24 25 0.0914 -119.8827 120.0822 -179.9396 60.0863 -59.9488 -0.054 179.9503 179.9742 -0.0215 -179.9675 0.0203 -0.0012 179.9866 0.068 -120.1901 120.3132 -179.9137 59.8282 -59.6685 -0.0121 179.9834 -180.0309 -0.0353 -60.2413 -179.8792 60.475 119.7795 0.1416 -119.5042 0.0271 -179.9679 -0.0112 -179.9683 -0.0918 118.8732 -119.0412 118.5013 -122.5337 -0.4482 -118.6922 0.2728 122.3584 0.016 -180.0078 -179.971 0.0052 -179.5592 -59.5649 60.4796 0.4275 120.4218 -119.5337 -0.0102 179.9453 -179.9863 -0.0307 120.7019 -121.1981 -0.2215 -59.2553 58.8447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1164 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284633 0.000000 2.456228 2.451926 0.000000 1.496251 2.420761 3.713368 0.000000 2.392206 1.498288 3.699169 1.553674 0.000000 1.436028 1.358303 1.368663 2.409963 2.363306 0.000000 1.396929 3.593546 2.866759 2.616048 3.771707 2.454335 0.000000 3.712735 1.470590 3.069673 3.839799 2.601889 2.521400 4.945270 0.000000 2.366820 4.080491 2.429200 3.812291 4.685970 2.737527 1.383899 5.197081 0.000000 2.768616 3.637055 1.359497 4.243717 4.657724 2.335784 2.460132 4.419485 1.428426 0.000000 2.469944 4.748392 4.343206 3.053820 4.521900 3.796670 1.477490 6.182426 2.537154 3.845768 0.000000 4.246277 4.872782 2.423189 5.718051 6.038738 3.677527 3.812278 5.368463 2.536112 1.477673 5.073244 0.000000 2.157487 3.191762 4.399880 1.113405 2.226754 3.167220 2.970790 4.548794 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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 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 -14.23575 -14.20816 -14.15869 -10.18266 -10.13775 -10.11936 -10.11625 -10.10678 -10.06744 -10.06215 -10.05021 -10.01935 -1.11693 -1.02657 -1.01187 -0.90141 -0.87378 -0.82740 -0.80827 -0.79332 -0.75489 -0.71221 -0.70610 -0.64437 -0.62338 -0.61997 -0.60367 -0.56762 -0.55485 -0.54962 -0.54493 -0.53261 -0.52023 -0.51882 -0.50696 -0.50275 -0.49027 -0.48539 -0.48213 -0.46291 -0.43124 -0.42019 -0.37374 -0.34988 -0.24007 -0.19783 -0.11220 -0.09397 -0.07733 -0.06568 -0.05075 -0.03830 -0.02897 -0.02609 -0.02215 -0.01502 -0.00933 0.00225 0.00612 0.02174 0.03300 0.03446 0.03708 0.03797 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0.00911 -0.93728 -0.77168 0.00634 -0.00109 -0.16168 0.00368 -0.75751 1.53943 -1.35399 -0.00117 -0.77133 -0.58631 0.30625 0.23442 -0.46110 -0.18941 -0.13198 -0.06081 -0.04226 -0.03012 -0.00626 0.03511 -0.00348 -0.00408 -0.04577 -0.14217 0.01259 -0.01212 -0.01372 -0.00794 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15923 0.83100 0.83005 0.72656 0.98194 0.96255 1.12293 0.12600 0.10944 0.41177 1.15914 0.83114 0.81912 0.70996 0.94594 0.96694 1.17115 0.06179 0.08804 0.39473 1.15971 0.83032 0.88788 0.73476 0.92146 1.12795 0.89347 -0.10967 0.26372 0.28994 1.17432 0.81424 0.73556 0.65388 0.74766 0.90003 0.98595 0.02126 0.09359 0.23589 1.17433 0.81421 0.73268 0.66385 0.89912 0.74306 0.98652 0.09942 0.02861 0.24419 1.17444 0.81432 0.78582 0.20680 0.89121 0.82651 0.80683 -0.05045 0.15747 0.15855 1.17449 0.81399 0.78283 0.25172 0.83033 0.96624 0.73878 -0.07946 -0.12199 0.16725 1.17423 0.81440 0.73315 0.72681 0.93269 0.78857 0.97103 0.17330 0.09825 0.20297 1.17425 0.81407 0.74645 0.55597 0.94942 0.89895 0.81606 0.21241 0.02282 0.23388 1.17455 0.81396 0.78798 0.33964 0.88768 0.94745 0.68302 -0.09776 0.01563 0.18940 1.17411 0.81434 0.72149 0.73941 0.96230 0.86231 0.94389 0.24256 0.10919 0.20368 1.17412 0.81432 0.72377 0.73943 0.91177 0.91519 0.93643 0.17485 0.19516 0.20044 0.50531 0.21377 0.50531 0.21377 0.50596 0.21944 0.50597 0.21947 0.50560 0.23590 0.49770 0.21577 0.50560 0.23581 0.50569 0.22353 0.50070 0.22117 0.50074 0.23542 0.50061 0.23505 0.49976 0.23798 0.49982 0.23809 0.50026 0.22282 -1.6101 3.1312 0.2985 3.5335 -36.3303 -49.3791 -69.1932 0.1463 -1.4209 0.0237 15.3039 2.2551 -17.5590 0.1463 -1.4209 0.0237 -7.6727 20.4608 -10.4296 2.9332 -16.0384 -1.9892 -5.9091 2.3110 -2.8611 0.6966 -1288.6441 -1001.4247 -102.5614 -10.0010 20.1165 21.5221 3.2011 26.8644 5.0702 -342.7714 -260.5761 -197.8177 -0.4851 5.7872 -7.7168 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 0 150.1164 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261918 0.000000 2.427564 2.408492 0.000000 1.493578 2.406136 3.680098 0.000000 2.394928 1.488725 3.662637 1.564640 0.000000 1.401187 1.353093 1.351592 2.382995 2.354095 0.000000 1.384429 3.563362 2.858155 2.593474 3.760453 2.420291 0.000000 3.679104 1.467510 2.993065 3.829440 2.598124 2.504892 4.900327 0.000000 2.371254 4.069578 2.442727 3.811667 4.693927 2.728288 1.401500 5.158978 0.000000 2.751747 3.605508 1.365814 4.224487 4.639780 2.317958 2.463244 4.352266 1.435487 0.000000 2.481518 4.735044 4.357190 3.037801 4.521899 3.781811 1.500761 6.160496 2.571572 3.874703 0.000000 4.252209 4.857858 2.450960 5.721045 6.037597 3.683857 3.841218 5.304847 2.557794 1.500529 5.129270 0.000000 2.140916 3.164513 4.351879 1.101832 2.228628 3.124077 2.936158 4.528635 4.214976 4.778454 3.042019 6.258385 0.000000 2.140926 3.166012 4.353445 1.101840 2.228812 3.125394 2.935375 4.530805 4.214882 4.779370 3.040007 6.259770 1.790896 0.000000 3.157140 2.136959 4.335413 2.227803 1.103445 3.095637 4.471651 2.903019 5.412658 5.341094 5.141785 6.704413 2.991538 2.396427 0.000000 3.158306 2.136848 4.336134 2.227738 1.103468 3.096330 4.473255 2.901813 5.414334 5.342368 5.143368 6.705399 2.396069 2.990740 1.789557 0.000000 4.277959 2.122232 3.744547 4.245684 2.905724 3.219066 5.525961 1.104186 5.845992 5.074002 6.718351 6.003280 5.056913 4.730321 2.777764 3.304707 0.000000 3.963180 2.095346 2.541805 4.476975 3.486968 2.598228 4.984823 1.100202 4.936258 3.880551 6.379632 4.577783 5.191798 5.193412 3.863822 3.864066 1.796576 0.000000 4.277270 2.122545 3.742291 4.245761 2.907683 3.217870 5.524865 1.104200 5.844279 5.071765 6.717535 6.000317 4.727610 5.059239 3.309494 2.778609 1.798553 1.796528 0.000000 3.366629 5.160344 3.421117 4.732194 5.736194 3.818879 2.158324 6.233227 1.090975 2.195090 2.807370 2.779059 5.033481 5.033111 6.440017 6.441819 6.914310 5.953865 6.912459 0.000000 3.396733 5.653001 4.888512 4.122755 5.575182 4.567744 2.148914 7.031813 2.687236 4.116092 1.099615 5.136972 4.103669 4.105266 6.200505 6.199989 7.619510 7.130087 7.616565 2.469939 0.000000 2.806455 4.922937 4.855448 3.006532 4.509708 4.136113 2.167504 6.361185 3.302850 4.512580 1.106399 5.799933 2.609643 3.158114 5.223371 4.911513 6.985269 6.683472 6.752437 3.579651 1.782990 0.000000 2.812601 4.930140 4.856302 3.018984 4.520157 4.140568 2.167542 6.367902 3.298070 4.509642 1.106515 5.795122 3.175641 2.619902 4.919673 5.236609 6.759728 6.687577 6.993340 3.571425 1.782812 1.782474 0.000000 4.763276 5.533565 3.192207 6.231164 6.649577 4.336911 4.191678 6.022038 2.870076 2.158403 5.340017 1.106322 6.603628 6.841587 7.424946 7.208681 6.826795 5.311940 6.585506 2.827419 5.208999 5.895482 6.152387 0.000000 4.764567 5.537205 3.195459 6.233166 6.652478 4.339751 4.190891 6.026891 2.867879 2.158807 5.338317 1.106282 6.841608 6.607367 7.211129 7.428366 6.594457 5.316459 6.828428 2.822655 5.208546 6.155193 5.887425 1.772782 0.000000 4.744204 4.836718 2.523278 6.133018 6.174706 3.872106 4.612227 4.971198 3.465674 2.149114 6.001347 1.099045 6.730126 6.731054 6.794174 6.795716 5.638989 4.083814 5.636839 3.841004 6.123149 6.627452 6.623045 1.794553 1.794787 0.000000 1.2433178 0.9036415 0.5321707 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4838 LenP2D= 16781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.508057945405 -514.504894148751 0.003163796654 -514.660341714813 -0.155447566062 -514.679742994684 -0.019401279870 -514.713926608144 -0.034183613460 -514.716044687149 -0.002118079005 -514.716218851531 -0.000174164383 -514.716261280520 -0.000042428989 -514.716263758327 -0.000002477807 -514.716243535703 0.000020222624 -514.716243447895 0.000000087808 -514.716243727766 -0.000000279871 -514.716243785314 -0.000000057548 -514.716243794996 -0.000000009683 -514.716243795787 -0.000000000791 -514.716243795822 -0.000000000034 -514.716243795822 0.000000000000 -514.716243795824 -0.000000000003 -514.716243796 18 5.121131915376e+02 -2.611180509960e+03 8.693843792535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33462001e-01 1.23189092e+00 1.17427932e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000756279 -0.017228745 0.000158423 0.005135061 0.000138805 -0.000246389 -0.021844860 0.003632722 0.000835069 0.004359433 0.010150783 -0.000289767 -0.010867061 -0.005474051 0.000532508 0.013196241 0.014840785 -0.000675890 -0.020734959 -0.004831771 0.000833854 0.001022808 -0.007953998 0.000046371 0.018641225 -0.004957292 -0.000712144 -0.010443163 0.004906009 0.000424197 0.010611092 0.020646607 -0.000601109 0.012344872 -0.019883307 -0.000337694 0.001650352 -0.004526169 0.004682249 0.001275708 -0.004584827 -0.004740851 0.004395957 -0.001354036 -0.004581420 0.004742505 -0.001305702 0.004209679 0.000547388 0.001803722 -0.001437214 -0.000923527 0.008548116 -0.000039078 0.000641105 0.001815821 0.001357297 -0.003029991 0.000841072 0.000131859 -0.003565501 -0.005386115 0.000210241 -0.003027077 -0.001536026 -0.000488901 -0.002947988 -0.001503794 0.000782856 0.000653882 0.003129162 -0.000070425 0.000667571 0.003127940 -0.000048121 -0.003257354 0.006944288 0.000064399 0.021844860 0.007165861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.720201430709 -514.720290694469 -0.000089263760 -514.720260633791 0.000030060678 -514.720326445437 -0.000065811646 -514.720328534650 -0.000002089213 -514.720315263015 0.000013271635 -514.720315227637 0.000000035378 -514.720315434260 -0.000000206623 -514.720315491561 -0.000000057300 -514.720315500294 -0.000000008733 -514.720315500617 -0.000000000323 -514.720315500653 -0.000000000036 -514.720315500649 0.000000000005 -514.720315501 13 5.122604234755e+02 -2.616038444847e+03 8.716722604202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -14.238155 -14.203511 -14.158764 -10.179241 -10.140442 -10.121181 -10.115896 -10.104469 -10.065259 -10.063527 -10.053028 -10.020408 -1.127733 -1.029373 -1.016802 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1.963327 1.779103 1.797314 2.186947 1.216380 1.882300 1.744994 1.316663 2.401412 2.563397 2.143633 2.128042 1.352320 2.824286 2.282621 1.396317 2.898406 3.538945 2.080865 2.142660 2.169549 2.217134 2.187952 2.237313 2.142391 2.148138 2.561027 3.019094 2.800343 2.974280 2.820452 3.038185 2.966857 2.838593 2.894746 2.952630 2.482534 2.879618 2.577520 2.516345 2.513953 2.664368 2.542480 2.651475 2.666367 2.620061 2.651792 2.811838 3.046663 2.867029 2.673145 2.902298 3.623680 4.058778 3.877606 57.405796 57.403646 57.408534 57.409809 57.392014 57.383573 57.392840 57.388513 57.387544 80.071964 80.073902 80.070354 5.122604234755D+02 PT428.500S 2017-11-24T04:14:05.000+01:00 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 N N N C C C C C C C C C H H H H H H H H H H H H H H -0.261475 -0.147953 0.000458 -0.362363 -0.385997 0.228515 0.475821 -0.615416 -0.424286 0.258449 -0.773282 -0.785482 0.280919 0.280919 0.274602 0.274569 0.258505 0.286527 0.258599 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0.79622 0.81893 0.82743 0.83247 0.84959 0.89334 0.92368 0.93394 0.94251 0.95049 0.97133 0.98961 1.01269 1.02800 1.02867 1.08689 1.14038 1.15374 1.16573 1.19131 1.22406 1.29864 1.40335 22.18796 22.27329 22.35078 22.35765 22.42056 22.45035 22.47876 22.50311 22.55229 31.29697 31.35880 31.39015 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 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0.00889 0.05949 2.19441 -0.18013 0.00239 -0.95677 -0.59666 0.20748 0.07435 -0.37078 -0.18554 -0.07475 -0.06056 -0.03499 -0.02868 0.02329 -0.03482 -0.00673 -0.00437 -0.03475 -0.14364 0.00412 -0.00913 -0.01333 -0.00459 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15918 0.83100 0.83171 0.70450 0.99092 0.97587 1.12439 0.12194 0.09135 0.40614 1.15912 0.83114 0.81906 0.70352 0.94862 0.96980 1.17456 0.06424 0.08843 0.39598 1.15970 0.83032 0.88778 0.73187 0.92801 1.12599 0.89572 -0.09853 0.25677 0.28871 1.17431 0.81422 0.73710 0.65072 0.74716 0.90096 0.99192 0.02335 0.09483 0.23628 1.17431 0.81421 0.73375 0.65871 0.89932 0.74651 0.99199 0.09950 0.03067 0.24365 1.17437 0.81431 0.78588 0.17579 0.89759 0.84430 0.81520 -0.05270 0.15808 0.15477 1.17451 0.81401 0.78109 0.27402 0.83226 0.96005 0.73245 -0.06783 -0.11267 0.17129 1.17423 0.81438 0.73473 0.72336 0.94492 0.78264 0.97165 0.17181 0.09210 0.20301 1.17427 0.81410 0.74689 0.56175 0.94698 0.89300 0.81319 0.21011 0.01717 0.23738 1.17457 0.81397 0.78625 0.36019 0.88349 0.94259 0.67714 -0.08606 0.01859 0.19213 1.17413 0.81433 0.72322 0.73872 0.96501 0.84991 0.94250 0.23347 0.10760 0.19774 1.17415 0.81431 0.72549 0.73750 0.90881 0.90893 0.93581 0.17232 0.18578 0.19783 0.50989 0.20543 0.50987 0.20551 0.51046 0.21276 0.51045 0.21285 0.50711 0.23592 0.50258 0.20937 0.50710 0.23582 0.50716 0.21911 0.50450 0.22055 0.50103 0.23875 0.50086 0.23818 0.50013 0.24054 0.50018 0.24064 0.50419 0.22297 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 N N N C C C C C C C C C H H H H H H H H H H H H H H -0.237006 -0.154456 -0.006335 -0.370839 -0.392610 0.232422 0.440836 -0.612828 -0.414835 0.237136 -0.746647 -0.760934 0.284689 0.284622 0.276774 0.276707 0.256978 0.288050 0.257080 0.273733 0.274950 0.260215 0.260953 0.259332 0.259178 0.272836 1.00000 -5.91980814e-01 1.28304657e+00 1.15453988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5047 3.2612 0.2935 3.6035 -37.2440 -49.9136 -69.0944 -0.1241 -1.3685 0.0469 14.8400 2.1704 -17.0104 -0.1241 -1.3685 0.0469 -6.2172 20.4324 -10.4345 2.8175 -14.3261 -2.1342 -6.0265 2.2307 -2.8860 0.6198 -1270.8038 -1016.1849 -102.1169 -4.6019 19.8460 20.8147 3.3767 26.2716 4.8873 -348.5178 -256.8454 -198.4478 -0.4638 6.0025 -6.6364 0 -514.7203155 5.289E-9 3.901E-4 11.0331902,1.6136212,-12.6468114,-0.0922683,-1.0174638,0.0348573 C01 [X(C9H14N3)] -0.5475378 1.2555919 0.0127109 @ 0.000792633 -0.000461172 -0.000005242 -0.001469364 0.000203269 0.000025802 0.001277312 -0.000902485 -0.000031007 -0.000212047 0.001056501 0.000014447 0.000247791 -0.000678044 -0.000015712 -0.000373704 0.000878921 -0.000024026 -0.000349633 -0.000343563 0.000001020 0.000107595 -0.000407346 0.000019527 -0.000309038 0.000002471 0.000028495 -0.000513003 0.000689951 0.000012659 0.000355763 0.000930369 -0.000019114 0.000527281 -0.000797924 -0.000014580 0.000142801 -0.000058842 -0.000292801 0.000154768 -0.000047107 0.000257700 -0.000020890 -0.000035149 0.000269924 -0.000051121 -0.000035766 -0.000248072 -0.000065526 0.000050748 0.000104248 0.000184823 -0.000060402 -0.000012748 -0.000074195 0.000065476 -0.000097258 0.000049832 0.000153910 0.000002419 -0.000006002 -0.000174032 -0.000009402 -0.000017301 -0.000152090 0.000091791 0.000006877 -0.000146783 -0.000070622 -0.000151461 0.000131430 0.000046424 -0.000154543 0.000127914 -0.000037396 -0.000079646 0.000009744 0.000003525 150.1164 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000215236 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1164 1 1 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10522.inp" -scrdir="/scratch/" chk=000215236-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 000215236 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001460 0.000389 0.018468 0.004338 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.284966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.3853800223 148 344 148 44 44 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 26 26 26 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 0 150.1164 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261919 0.000000 2.427564 2.408492 0.000000 1.493578 2.406137 3.680099 0.000000 2.394928 1.488725 3.662637 1.564639 0.000000 1.401187 1.353093 1.351593 2.382995 2.354095 0.000000 1.384429 3.563363 2.858155 2.593474 3.760453 2.420291 0.000000 3.679105 1.467510 2.993065 3.829441 2.598124 2.504892 4.900328 0.000000 2.371255 4.069579 2.442728 3.811667 4.693927 2.728288 1.401501 5.158978 0.000000 2.751749 3.605508 1.365814 4.224488 4.639780 2.317958 2.463245 4.352267 1.435488 0.000000 2.481518 4.735045 4.357191 3.037801 4.521899 3.781811 1.500761 6.160496 2.571573 3.874704 0.000000 4.252210 4.857859 2.450961 5.721046 6.037597 3.683857 3.841219 5.304848 2.557794 1.500529 5.129271 0.000000 2.140915 3.164513 4.351879 1.101832 2.228628 3.124077 2.936159 4.528636 4.214976 4.778454 3.042019 6.258385 0.000000 2.140925 3.166013 4.353446 1.101840 2.228813 3.125395 2.935375 4.530806 4.214883 4.779371 3.040007 6.259771 1.790896 0.000000 3.157139 2.136958 4.335412 2.227803 1.103445 3.095636 4.471651 2.903019 5.412658 5.341094 5.141785 6.704413 2.991538 2.396428 0.000000 3.158307 2.136847 4.336134 2.227738 1.103468 3.096330 4.473255 2.901813 5.414335 5.342369 5.143369 6.705399 2.396070 2.990741 1.789556 0.000000 4.277960 2.122231 3.744547 4.245684 2.905724 3.219066 5.525961 1.104186 5.845993 5.074002 6.718352 6.003280 5.056913 4.730322 2.777764 3.304707 0.000000 3.963180 2.095346 2.541804 4.476975 3.486967 2.598229 4.984824 1.100201 4.936259 3.880551 6.379632 4.577784 5.191798 5.193412 3.863821 3.864066 1.796575 0.000000 4.277271 2.122545 3.742291 4.245761 2.907683 3.217871 5.524866 1.104200 5.844280 5.071766 6.717535 6.000317 4.727610 5.059239 3.309494 2.778608 1.798553 1.796528 0.000000 3.366630 5.160344 3.421117 4.732195 5.736194 3.818878 2.158325 6.233227 1.090975 2.195089 2.807371 2.779058 5.033481 5.033111 6.440017 6.441819 6.914310 5.953865 6.912459 0.000000 3.396733 5.653002 4.888512 4.122755 5.575182 4.567744 2.148913 7.031813 2.687236 4.116092 1.099615 5.136971 4.103670 4.105265 6.200504 6.199990 7.619510 7.130086 7.616565 2.469939 0.000000 2.806455 4.922938 4.855448 3.006532 4.509708 4.136113 2.167504 6.361186 3.302851 4.512580 1.106398 5.799933 2.609643 3.158113 5.223371 4.911514 6.985269 6.683473 6.752438 3.579652 1.782990 0.000000 2.812601 4.930141 4.856302 3.018984 4.520157 4.140568 2.167541 6.367902 3.298070 4.509642 1.106515 5.795122 3.175641 2.619901 4.919673 5.236610 6.759728 6.687576 6.993341 3.571425 1.782812 1.782473 0.000000 4.763277 5.533566 3.192207 6.231165 6.649577 4.336911 4.191679 6.022039 2.870076 2.158403 5.340017 1.106322 6.603628 6.841587 7.424946 7.208682 6.826795 5.311940 6.585507 2.827418 5.208999 5.895482 6.152387 0.000000 4.764568 5.537205 3.195459 6.233167 6.652477 4.339751 4.190891 6.026891 2.867880 2.158806 5.338318 1.106282 6.841609 6.607367 7.211129 7.428366 6.594457 5.316459 6.828429 2.822655 5.208546 6.155194 5.887426 1.772783 0.000000 4.744204 4.836718 2.523278 6.133018 6.174706 3.872106 4.612227 4.971197 3.465674 2.149114 6.001348 1.099045 6.730126 6.731054 6.794173 6.795716 5.638988 4.083814 5.636840 3.841004 6.123149 6.627453 6.623045 1.794554 1.794787 0.000000 C9H14N3(1+) 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 0 150.1164 AuxInfo=1/0/N:12,11,8,5,4,9,10,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2/rA:26NNN2CCC3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2s3;s1;s2;s7;s3s9;s7;s10;s4;s4;s5;s5;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2433175 0.9036414 0.5321706 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= 5050 NPrTT= 25494 LenC2= 4838 LenP2D= 16781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.516033447401 -514.521657016375 -0.005623568975 -514.666417729302 -0.144760712927 -514.685546696300 -0.019128966998 -514.718688521314 -0.033141825013 -514.720137835412 -0.001449314098 -514.720293626750 -0.000155791338 -514.720328932692 -0.000035305942 -514.720330766913 -0.000001834221 -514.720313093475 0.000017673438 -514.720313010342 0.000000083133 -514.720313280970 -0.000000270628 -514.720313335932 -0.000000054962 -514.720313342300 -0.000000006368 -514.720313342553 -0.000000000253 -514.720313342602 -0.000000000049 -514.720313342617 -0.000000000015 -514.720313343 17 5.122604204237e+02 -2.616038277112e+03 8.716721633233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 3.05D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 8.93D+01 2.08D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.98D-01 7.76D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 6.53D-05 9.17D-04. 43 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 1.34D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 2.04D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 6.48D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.406 1.747 129.627 0.004 -0.027 66.585 286.307 3.160 235.664 0.010 -0.059 107.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.400S 2017-11-24T04:19:03.000+01:00 -14.23815 -14.20351 -14.15877 -10.17924 -10.14044 -10.12118 -10.11589 -10.10447 -10.06526 -10.06353 -10.05303 -10.02041 -1.12773 -1.02937 -1.01680 -0.90098 -0.87466 -0.82880 -0.80851 -0.79280 -0.75848 -0.71867 -0.70622 -0.64212 -0.62562 -0.62332 -0.60455 -0.56794 -0.55684 -0.54819 -0.54723 -0.53187 -0.52033 -0.51820 -0.50766 -0.50487 -0.49186 -0.48742 -0.48340 -0.46805 -0.43412 -0.42067 -0.37667 -0.34933 -0.24021 -0.19759 -0.10964 -0.09344 -0.07766 -0.06573 -0.04410 -0.03663 -0.02758 -0.02209 -0.01969 -0.01588 -0.00638 0.00442 0.00797 0.02157 0.03174 0.03433 0.03850 0.03922 0.05156 0.06014 0.06295 0.06760 0.08236 0.08412 0.09936 0.10526 0.12045 0.12195 0.12975 0.13013 0.13917 0.14373 0.15572 0.16384 0.16676 0.17783 0.19435 0.19598 0.20670 0.21254 0.23923 0.25202 0.26814 0.27663 0.28434 0.28485 0.31048 0.31556 0.32192 0.32942 0.34093 0.38231 0.41621 0.44114 0.47081 0.47262 0.53126 0.54177 0.57054 0.58889 0.60882 0.68005 0.69843 0.71504 0.73805 0.74589 0.76943 0.79622 0.81892 0.82742 0.83245 0.84958 0.89334 0.92367 0.93394 0.94250 0.95048 0.97133 0.98961 1.01268 1.02799 1.02867 1.08689 1.14036 1.15373 1.16573 1.19129 1.22407 1.29863 1.40335 22.18796 22.27329 22.35078 22.35765 22.42056 22.45035 22.47876 22.50311 22.55229 31.29697 31.35880 31.39015 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 N N N C C C C C C C C C H H H H H H H H H H H H H H -0.236933 -0.154469 -0.006277 -0.370833 -0.392647 0.232359 0.440816 -0.612805 -0.414810 0.237091 -0.746669 -0.760930 0.284683 0.284620 0.276782 0.276710 0.256973 0.288041 0.257074 0.273742 0.274952 0.260223 0.260957 0.259334 0.259180 0.272837 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.236933 -0.154469 -0.006277 0.198469 0.160844 0.232359 0.440816 0.189283 -0.141068 0.237091 0.049463 0.030421 1.00000 5.36821507e-01 1.26026773e+00 3.31037897e-04 1.55405778e+02 1.74716888e+00 1.29626514e+02 3.52592346e-03 -2.67880727e-02 6.65846965e+01 -16.7823 -9.3629 -7.0141 0.0004 0.0008 0.0008 31.9822 47.9303 95.5653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6937 46.6757 95.5493 108.0726 127.9528 150.2315 191.2955 212.5537 234.2638 269.1662 289.6501 340.9523 460.2508 500.6930 545.5879 560.6993 574.0310 612.7143 639.6320 752.5785 761.8589 848.0012 859.0839 916.0886 948.6611 965.9771 993.5999 1023.8620 1041.4212 1046.1384 1056.6278 1085.5159 1132.2206 1133.6603 1177.8271 1205.1464 1208.7776 1229.9970 1240.0437 1292.4412 1325.3594 1351.6123 1371.4693 1397.7617 1403.1277 1408.2170 1434.0871 1446.3154 1454.8515 1461.9995 1468.6332 1474.2889 1476.0924 1483.3068 1499.1700 1520.1030 1583.0075 1651.8716 2987.8697 2990.6496 2997.3547 3020.4368 3038.8094 3062.7967 3064.7967 3073.5931 3084.4338 3105.3080 3127.1429 3131.7663 3137.2120 3196.9659 1.0395 1.7654 2.5678 1.1118 1.4771 1.7165 3.0440 2.8870 4.3246 2.5138 4.2712 2.7799 4.7635 4.5460 3.5450 4.2321 3.9652 3.3576 5.2513 5.4976 5.9831 1.2011 1.2354 4.0367 4.6120 1.9534 2.6976 1.5146 1.6686 1.5726 2.0692 1.4656 1.3799 6.5854 2.6619 1.1399 2.0896 1.0786 2.6060 3.9069 1.7965 1.5822 3.6052 1.3274 2.2448 1.2274 1.1930 1.2753 1.0451 1.0431 1.2291 1.0938 1.0410 1.1095 1.1426 3.4935 4.9724 6.4921 1.0406 1.0402 1.0347 1.0590 1.0597 1.0970 1.0957 1.1089 1.1031 1.1083 1.0973 1.1003 1.0985 1.0944 0.0006 0.0023 0.0138 0.0077 0.0142 0.0228 0.0656 0.0768 0.1398 0.1073 0.2111 0.1904 0.5945 0.6715 0.6217 0.7839 0.7698 0.7427 1.2658 1.8345 2.0461 0.5089 0.5372 1.9959 2.4455 1.0739 1.5691 0.9355 1.0662 1.0140 1.3611 1.0175 1.0422 4.9865 2.1758 0.9755 1.7989 0.9614 2.3610 3.8451 1.8593 1.7030 3.9953 1.5279 2.6039 1.4341 1.4456 1.5718 1.3033 1.3136 1.5620 1.4007 1.3363 1.4382 1.5130 4.7562 7.3415 10.4373 5.4733 5.4813 5.4772 5.6921 5.7655 6.0633 6.0636 6.1723 6.1832 6.2969 6.3220 6.3585 6.3697 6.5904 1.8235 0.1252 0.0307 0.8710 5.7260 6.0774 2.0357 0.8255 0.6209 0.1024 0.6610 3.7809 0.1416 0.0438 0.1613 1.2274 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