Gaussian 09 GINC-KIMIK2019 CBGUSER 000145755 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.6081999999999 0 1 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2143.inp" -scrdir="/scratch/" chk=000145755.chk nprocshared=4 mem=7GB #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 000145755 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 14 14 15 15 16 17 16 6 8 7 9 12 23 24 13 25 26 7 10 11 9 14 15 12 18 13 19 13 16 20 17 21 17 22 1.7197 1.3425 1.3424 1.3424 1.3423 1.4116 1.0117 1.0095 1.4116 1.0096 1.0117 1.3986 1.3935 1.3935 1.3987 1.3934 1.3934 1.3936 1.0892 1.3935 1.0892 1.3868 1.3936 1.0891 1.3937 1.0881 1.3867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 12 23 13 13 25 2 2 7 3 3 6 2 2 9 3 3 8 6 6 12 7 7 13 4 4 10 5 5 11 8 8 16 9 9 17 1 1 14 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 23 24 24 25 26 26 7 10 10 6 11 11 9 14 14 8 15 15 12 18 18 13 19 19 10 13 13 11 12 12 16 20 20 17 21 21 14 17 17 16 22 22 119.3493 119.3492 119.6315 121.0784 119.29 121.0736 119.6253 119.2999 120.3217 120.4665 119.2118 120.3291 120.4696 119.2013 120.3212 120.466 119.2128 120.3296 120.47 119.2005 121.3091 119.0784 119.6124 121.3097 119.0713 119.6191 119.2861 121.2323 119.4816 119.3048 121.2088 119.4864 121.3084 119.0489 119.6428 121.3107 119.8624 118.827 120.2576 120.2585 119.4839 119.4838 119.3818 121.1344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 9 7 7 23 23 24 24 25 25 26 26 2 2 10 10 2 2 7 7 3 3 6 6 2 2 14 14 2 2 9 9 3 3 8 8 6 6 18 18 7 7 19 19 4 4 10 10 8 8 20 20 9 9 21 21 1 1 14 14 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 8 8 7 7 9 9 12 12 12 12 13 13 13 13 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 7 10 9 14 6 11 8 15 10 13 10 13 11 12 11 12 3 11 3 11 12 18 12 18 13 19 13 19 3 15 3 15 16 20 16 20 17 21 17 21 4 13 4 13 5 12 5 12 5 11 5 11 1 17 1 17 16 22 16 22 15 22 15 22 0.005 179.9998 -0.005 179.9902 0.005 -179.995 -0.005 -179.995 0.0558 -179.963 179.9625 -0.0563 -179.8102 0.2657 -0.2057 179.8701 -0.0051 179.9949 -179.9999 0.0001 -179.9997 0.0039 -0.0049 179.9987 -179.9953 0.0167 0.0047 -179.9833 0.0051 179.9952 -179.9902 -0.0001 180.0 0.006 -0.0047 -179.9987 179.995 -0.0086 0.0049 -179.9987 179.9864 0.0049 -0.0172 -179.9987 -179.9302 -0.0048 0.0577 179.9832 -0.0572 -179.9812 179.9239 -0.0001 180.0 0.0047 -0.0061 179.9987 -0.0049 179.995 179.9987 -0.0014 -179.9952 0.0049 0.0001 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 7750 NPrTT= 39723 LenC2= 6753 LenP2D= 22742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.80D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01482 0.01538 0.01538 0.01539 0.01998 0.02013 0.02171 0.02174 0.02174 0.02174 0.02174 0.02175 0.02175 0.02181 0.02199 0.02201 0.02211 0.02214 0.02220 0.02233 0.02239 0.02289 0.02454 0.13378 0.15888 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16044 0.18321 0.22580 0.23156 0.23947 0.24339 0.24683 0.24998 0.25000 0.25000 0.25004 0.25165 0.27711 0.31008 0.34894 0.34904 0.34935 0.35034 0.35227 0.38561 0.39623 0.42619 0.42676 0.43393 0.43752 0.44776 0.45480 0.45688 0.45700 0.46048 0.46156 0.46690 0.46690 0.46712 0.47136 0.49551 0.50315 0.52746 0.54697 0.55922 0.56748 RFO step: Lambda=-1.81829442D-06. 1 2 3 0.00128040 0.00000202 0.00000000 0.00000203 0.00000050 0.00000050 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 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 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 3.45060 2.58756 2.60006 2.58693 2.59896 2.63708 1.92090 1.91499 2.63784 1.91476 1.92078 2.77971 2.69693 2.69719 2.76251 2.71327 2.71240 2.64284 2.07000 2.64203 2.07004 2.77495 2.62195 2.06528 2.63280 2.06785 2.70667 2.06664 2.03380 2.03492 2.08114 2.16218 2.03986 2.16261 2.08091 2.03964 2.12465 2.08687 2.07167 2.12320 2.08776 2.07223 2.12475 2.07532 2.08311 2.12505 2.08106 2.07708 2.12687 2.04861 2.10771 2.12691 2.04886 2.10742 2.10399 2.09470 2.08450 2.10399 2.09500 2.08420 2.07548 2.06724 2.14047 2.10891 2.05585 2.11843 2.08660 2.05220 2.14438 2.07741 2.11648 2.08929 0.00009 3.14128 0.00002 3.14158 0.00009 3.14120 0.00001 3.14159 0.00051 -3.14113 -3.13591 0.00564 -3.13399 0.00776 0.00060 -3.14084 -0.00015 -3.14126 -3.14134 0.00073 -3.14135 -0.00039 -0.00014 3.14081 -3.14139 -0.00038 -0.00026 3.14074 -0.00007 3.14154 3.14155 -0.00002 -3.14155 0.00003 0.00002 3.14159 -3.14156 0.00003 0.00001 -3.14159 3.14066 -0.00089 -0.00027 3.14137 3.14099 -0.00077 0.00000 3.14143 0.00123 -3.14020 -3.14041 0.00134 3.14158 -0.00001 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 0.00012 -0.00021 -0.00019 -0.00026 -0.00001 0.00009 -0.00005 -0.00004 0.00008 -0.00005 -0.00005 -0.00041 -0.00002 0.00001 -0.00049 -0.00003 -0.00011 0.00002 -0.00001 0.00001 -0.00001 -0.00025 0.00005 0.00000 0.00010 -0.00002 -0.00020 0.00001 0.00006 0.00004 -0.00001 -0.00006 0.00007 -0.00007 -0.00001 0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00005 -0.00008 0.00013 -0.00006 0.00008 -0.00001 -0.00006 0.00007 -0.00001 -0.00016 0.00015 0.00001 -0.00015 0.00014 0.00001 -0.00007 0.00010 -0.00002 -0.00007 0.00007 -0.00001 -0.00008 0.00004 0.00004 -0.00006 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00012 -0.00002 -0.00015 0.00001 -0.00004 -0.00001 0.00006 -0.00002 0.00007 -0.00001 -0.00040 -0.00004 -0.00003 -0.00059 0.00006 -0.00008 -0.00009 -0.00001 -0.00009 -0.00001 -0.00001 -0.00017 -0.00006 0.00000 0.00000 -0.00016 -0.00012 0.00002 0.00004 0.00015 -0.00019 0.00004 -0.00018 0.00014 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00019 0.00021 0.00006 -0.00011 0.00006 0.00006 -0.00011 0.00005 0.00037 -0.00032 -0.00006 0.00038 -0.00031 -0.00007 -0.00028 -0.00002 0.00031 -0.00002 -0.00022 0.00023 -0.00012 -0.00030 0.00041 -0.00033 0.00033 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00037 0.00039 0.00031 0.00030 0.00007 0.00006 0.00000 0.00002 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00000 -0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00007 0.00006 0.00009 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00038 -0.00037 -0.00045 -0.00003 0.00024 -0.00013 -0.00014 0.00022 -0.00015 -0.00013 -0.00087 -0.00005 0.00002 -0.00102 -0.00010 -0.00027 0.00007 -0.00004 0.00004 -0.00003 -0.00056 0.00019 0.00001 0.00025 -0.00006 -0.00038 0.00006 0.00020 0.00016 -0.00012 -0.00035 0.00045 -0.00038 -0.00012 0.00047 -0.00010 -0.00013 0.00023 -0.00006 -0.00010 0.00016 -0.00003 -0.00003 0.00006 -0.00017 -0.00026 0.00043 -0.00033 0.00051 -0.00018 -0.00031 0.00046 -0.00015 -0.00090 0.00079 0.00011 -0.00087 0.00075 0.00013 -0.00025 0.00058 -0.00033 -0.00030 0.00048 -0.00019 -0.00036 0.00023 0.00013 -0.00008 -0.00039 0.00047 0.00005 -0.00020 -0.00001 -0.00002 0.00003 -0.00023 0.00001 -0.00001 0.00037 0.00036 0.00428 0.00427 0.00399 0.00398 0.00030 0.00029 -0.00007 0.00019 0.00018 0.00044 0.00011 -0.00027 -0.00013 -0.00051 0.00015 -0.00025 -0.00011 -0.00050 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00050 -0.00049 -0.00011 -0.00010 -0.00052 -0.00051 -0.00012 -0.00011 0.00084 0.00083 0.00082 0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00096 -0.00050 -0.00039 -0.00060 -0.00002 0.00021 -0.00013 -0.00008 0.00020 -0.00009 -0.00013 -0.00127 -0.00009 -0.00001 -0.00161 -0.00004 -0.00034 -0.00001 -0.00005 -0.00005 -0.00004 -0.00057 0.00003 -0.00005 0.00025 -0.00006 -0.00054 -0.00006 0.00022 0.00020 0.00002 -0.00054 0.00049 -0.00056 0.00002 0.00050 -0.00012 -0.00012 0.00024 -0.00009 -0.00009 0.00017 -0.00002 -0.00005 0.00007 -0.00019 -0.00045 0.00064 -0.00027 0.00040 -0.00012 -0.00025 0.00035 -0.00009 -0.00053 0.00047 0.00006 -0.00049 0.00044 0.00006 -0.00053 0.00055 -0.00002 -0.00032 0.00027 0.00005 -0.00048 -0.00007 0.00055 -0.00041 -0.00007 0.00048 0.00005 -0.00022 0.00000 -0.00002 0.00004 -0.00025 0.00001 -0.00001 0.00039 0.00040 0.00465 0.00466 0.00429 0.00428 0.00036 0.00035 -0.00007 0.00021 0.00020 0.00048 0.00012 -0.00029 -0.00015 -0.00056 0.00016 -0.00028 -0.00012 -0.00056 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00053 -0.00054 -0.00010 -0.00011 -0.00058 -0.00056 -0.00013 -0.00012 0.00090 0.00089 0.00091 0.00090 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.45155 2.58706 2.59966 2.58633 2.59894 2.63729 1.92077 1.91492 2.63804 1.91467 1.92065 2.77844 2.69684 2.69719 2.76090 2.71322 2.71206 2.64283 2.06995 2.64198 2.07000 2.77438 2.62198 2.06523 2.63305 2.06779 2.70613 2.06658 2.03402 2.03513 2.08116 2.16164 2.04035 2.16206 2.08093 2.04014 2.12453 2.08674 2.07191 2.12311 2.08767 2.07241 2.12473 2.07527 2.08318 2.12486 2.08062 2.07771 2.12659 2.04900 2.10759 2.12665 2.04920 2.10733 2.10346 2.09517 2.08455 2.10350 2.09544 2.08425 2.07495 2.06779 2.14044 2.10859 2.05612 2.11847 2.08613 2.05214 2.14492 2.07700 2.11641 2.08977 0.00014 3.14105 0.00001 3.14156 0.00013 3.14095 0.00002 3.14158 0.00090 -3.14073 -3.13126 0.01030 -3.12970 0.01204 0.00096 -3.14049 -0.00022 -3.14105 -3.14114 0.00121 -3.14122 -0.00068 -0.00029 3.14025 -3.14123 -0.00066 -0.00038 3.14019 -0.00010 3.14153 3.14154 -0.00002 -3.14153 0.00004 0.00002 3.14159 -3.14154 0.00004 0.00001 -3.14159 3.14013 -0.00142 -0.00037 3.14125 3.14041 -0.00133 -0.00013 3.14132 0.00213 -3.13932 -3.13949 0.00224 3.14158 -0.00001 0.00001 -3.14159 -0.00001 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000084 0.009315 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.149286e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 14 14 15 15 16 17 16 6 8 7 9 12 23 24 13 25 26 7 10 11 9 14 15 12 18 13 19 13 16 20 17 21 17 22 1.826 1.3693 1.3759 1.3689 1.3753 1.3955 1.0165 1.0134 1.3959 1.0132 1.0164 1.471 1.4272 1.4273 1.4619 1.4358 1.4353 1.3985 1.0954 1.3981 1.0954 1.4684 1.3875 1.0929 1.3932 1.0943 1.4323 1.0936 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 6 7 12 12 23 13 13 25 2 2 7 3 3 6 2 2 9 3 3 8 6 6 12 7 7 13 4 4 10 5 5 11 8 8 16 9 9 17 1 1 14 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 23 24 24 25 26 26 7 10 10 6 11 11 9 14 14 8 15 15 12 18 18 13 19 19 10 13 13 11 12 12 16 20 20 17 21 21 14 17 17 16 22 22 116.5284 116.5926 119.2403 123.8838 116.8753 123.9087 119.2273 116.8629 121.7335 119.5686 118.698 121.6502 119.6196 118.7302 121.7393 118.9072 119.3535 121.7562 119.2361 119.0077 121.8604 117.3764 120.7631 121.8629 117.3908 120.7463 120.5499 120.0172 119.4329 120.5497 120.0347 119.4156 118.9162 118.4441 122.6397 120.8317 117.7914 121.3769 119.5535 117.5826 122.8639 119.027 121.2653 119.7077 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 8 8 6 6 9 9 7 7 23 23 24 24 25 25 26 26 2 2 10 10 2 2 7 7 3 3 6 6 2 2 14 14 2 2 9 9 3 3 8 8 6 6 18 18 7 7 19 19 4 4 10 10 8 8 20 20 9 9 21 21 1 1 14 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 8 8 7 7 9 9 12 12 12 12 13 13 13 13 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 7 10 9 14 6 11 8 15 10 13 10 13 11 12 11 12 3 11 3 11 12 18 12 18 13 19 13 19 3 15 3 15 16 20 16 20 17 21 17 21 4 13 4 13 5 12 5 12 5 11 5 11 1 17 1 17 16 22 16 22 15 22 15 0.0049 179.9819 0.0009 179.9991 0.005 179.9776 0.0008 179.9997 0.0294 -179.9733 -179.6744 0.3229 -179.5644 0.4448 0.0341 -179.9566 -0.0083 -179.9812 -179.9855 0.0416 -179.9858 -0.0226 -0.0081 179.9552 -179.9883 -0.022 -0.0149 179.9514 -0.004 179.9971 179.9978 -0.0012 -179.9973 0.0017 0.001 180.0 -179.9982 0.0014 0.0008 -179.9996 179.9466 -0.0507 -0.0155 179.9872 179.9653 -0.0439 0.0001 179.9909 0.0705 -179.9203 -179.9321 0.077 179.9992 -0.0005 0.0003 -179.9994 -0.0003 179.9998 -179.9998 0.0002 -179.9996 0.0003 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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6081999999999 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076763 0.000000 5.862289 2.754232 0.000000 9.869575 4.795429 5.554045 0.000000 10.310459 5.554081 4.795740 2.850152 0.000000 6.291420 1.342491 2.377868 3.708154 4.211590 0.000000 6.629061 2.377861 1.342397 4.211648 3.708448 1.398605 0.000000 4.008236 1.342397 2.377861 5.998003 6.321773 2.317521 2.706790 0.000000 4.520039 2.377872 1.342268 6.321557 5.998144 2.706789 2.317327 1.398718 0.000000 7.450742 2.375083 3.638499 2.420543 3.704251 1.393454 2.408337 3.598620 4.099735 0.000000 8.007513 3.638516 2.375105 3.704388 2.420828 2.408274 1.393531 4.099811 3.598523 2.758542 0.000000 8.704887 3.652737 4.142723 1.411570 2.438166 2.429385 2.800361 4.746902 4.946914 1.393557 2.401584 0.000000 8.949927 4.142677 3.652723 2.438383 1.411645 2.800220 2.429447 4.946959 4.746771 2.401535 1.393545 1.386785 0.000000 2.704607 2.374905 3.638376 7.170239 7.699203 3.598536 4.099633 1.393351 2.408357 4.749986 5.492912 6.002397 6.312994 0.000000 3.990168 3.638378 2.374883 7.699067 7.170530 4.099678 3.598426 2.408247 1.393400 5.492883 4.749986 6.313019 6.002360 2.758542 0.000000 1.719715 3.652626 4.142587 8.415138 8.647015 4.746865 4.946861 2.429348 2.800354 6.002458 6.313090 7.176239 7.308972 1.393628 2.401591 0.000000 2.698820 4.142584 3.652650 8.646832 8.415432 4.946939 4.746796 2.800222 2.429472 6.313072 6.002502 7.309015 7.176232 2.401539 1.393691 1.386685 0.000000 7.501306 2.611589 4.518630 2.637632 4.585681 2.145564 3.392434 3.949717 4.743950 1.089229 3.847769 2.151396 3.387465 4.870868 6.110982 6.219381 6.747362 0.000000 8.465908 4.518588 2.611537 4.585922 2.638145 3.392331 2.145537 4.743933 3.949536 3.847746 1.089206 3.387521 2.151437 6.110936 4.870789 6.747312 6.219355 4.936972 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V -100.70283 -14.02869 -14.02828 -13.98803 -13.98699 -9.96521 -9.96467 -9.95472 -9.93226 -9.93164 -9.93068 -9.92858 -9.90986 -9.90203 -9.90043 -9.89715 -9.89692 -9.18400 -7.00927 -6.99598 -6.99524 -0.91015 -0.87890 -0.83693 -0.82977 -0.82582 -0.78353 -0.74918 -0.69494 -0.68522 -0.66226 -0.62633 -0.58407 -0.57579 -0.55378 -0.52117 -0.51629 -0.50827 -0.48120 -0.46538 -0.45333 -0.44644 -0.42204 -0.40284 -0.39793 -0.38713 -0.38606 -0.37409 -0.37115 -0.35143 -0.34176 -0.33431 -0.32764 -0.30838 -0.29467 -0.28422 -0.26748 -0.24361 -0.22239 -0.21962 -0.18853 -0.17819 -0.17720 -0.10459 -0.03154 -0.03000 -0.00618 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0.92327 0.92919 0.80237 -0.09151 0.09345 0.21228 1.17422 0.81384 0.77199 0.29343 0.91605 0.93693 0.80349 -0.05829 0.10831 0.21055 1.17422 0.81403 0.74087 0.57085 0.90826 0.94084 0.82571 0.15008 0.21067 0.24999 1.17422 0.81402 0.74102 0.57061 0.91172 0.93771 0.82487 0.18057 0.18142 0.24992 1.17434 0.81394 0.76643 0.29708 0.88432 0.90694 0.80849 -0.05135 -0.18269 0.19380 1.17433 0.81395 0.76617 0.29664 0.86679 0.92378 0.80991 -0.04328 -0.19049 0.19407 1.17431 0.81395 0.75024 0.54559 0.91114 0.95604 0.77914 -0.02368 0.20147 0.21287 1.17435 0.81397 0.75603 0.54262 0.92165 0.95715 0.75531 -0.00753 0.19622 0.22520 1.17435 0.81395 0.75279 0.61435 0.83716 0.93686 0.83584 -0.04549 -0.00160 0.25976 1.17434 0.81405 0.75364 0.50856 0.95190 0.91412 0.77228 0.12892 -0.04362 0.23412 0.51432 0.23334 0.51441 0.23402 0.51208 0.20947 0.51527 0.22138 0.51592 0.22561 0.49399 0.18205 0.50371 0.20517 0.50372 0.20541 0.49407 0.18250 7.6832 0.4181 -0.0113 7.6946 -68.0088 -96.7843 -109.9913 -6.6657 -0.0615 -0.0079 23.5860 -5.1895 -18.3965 -6.6657 -0.0615 -0.0079 359.1030 17.8669 0.0056 69.0382 27.0149 -0.3199 22.0800 7.0241 -0.0239 -0.0444 -5524.3827 -877.5544 -116.5976 -258.7566 -1.6150 -149.3942 -0.0085 0.0231 0.0023 -1031.3554 -1227.1748 -202.1726 -0.2306 -0.1253 -32.0653 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 0 235.6081999999999 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204646 0.000000 6.024030 2.909485 0.000000 10.046994 4.842825 5.637684 0.000000 10.488920 5.639089 4.843267 2.865219 0.000000 6.423865 1.369278 2.480120 3.743421 4.270038 0.000000 6.776753 2.481412 1.368944 4.268948 3.743622 1.470960 0.000000 4.121854 1.375890 2.478870 6.053441 6.390798 2.334720 2.757558 0.000000 4.649313 2.479168 1.375310 6.389545 6.053706 2.756543 2.334751 1.461859 0.000000 7.621236 2.416674 3.755806 2.426365 3.746349 1.427153 2.493313 3.652122 4.182023 0.000000 8.190407 3.757169 2.417137 3.745277 2.426336 2.493848 1.427294 4.183177 3.652407 2.842347 0.000000 8.878212 3.705429 4.242369 1.395483 2.481276 2.469769 2.873542 4.804485 5.022412 1.398532 2.475408 0.000000 9.136279 4.243377 3.705259 2.480713 1.395885 2.874230 2.469545 5.023244 4.804293 2.475996 1.398100 1.468439 0.000000 2.785410 2.421668 3.769610 7.264351 7.810349 3.653894 4.192232 1.435798 2.501266 4.838031 5.618543 6.096527 6.433048 0.000000 4.095317 3.766529 2.424863 7.809673 7.267934 4.190494 3.655840 2.496447 1.435340 5.616749 4.841627 6.433037 6.098845 2.861722 0.000000 1.825977 3.678873 4.199024 8.475541 8.711111 4.766361 4.979499 2.431690 2.823914 6.060408 6.382898 7.236090 7.377936 1.387476 2.434975 0.000000 2.794220 4.235189 3.701561 8.743132 8.502050 5.012415 4.794643 2.859466 2.459892 6.416262 6.086100 7.409529 7.264184 2.476567 1.393219 1.432308 0.000000 7.651269 2.615664 4.634631 2.680811 4.648660 2.162029 3.475043 3.983147 4.818564 1.095395 3.937530 2.173231 3.480484 4.932465 6.223994 6.260170 6.838465 0.000000 8.629843 4.636201 2.616886 4.647548 2.680333 3.475566 2.162336 4.819944 3.983861 3.937551 1.095418 3.479907 2.172683 6.227233 4.937987 6.803910 6.281280 5.032570 0.000000 2.954114 2.632727 4.651399 7.329576 8.259264 3.993905 4.836317 2.179623 3.484322 4.946276 6.232106 6.299749 6.863862 1.092900 3.954538 2.180652 3.477679 4.795395 6.960161 0.000000 4.968156 4.645068 2.627526 8.252439 7.325672 4.829109 3.988324 3.477477 2.173068 6.224893 4.942030 6.857459 6.294738 3.955777 1.094257 3.441808 2.173938 6.952467 4.792814 5.048492 0.000000 2.897931 5.328027 4.594289 9.806636 9.434761 6.087604 5.777926 3.952565 3.459477 7.498303 7.008769 8.460354 8.240647 3.451387 2.172239 2.190902 1.093621 7.932075 7.095203 4.364567 2.530553 0.000000 10.069370 4.929972 6.208829 1.016497 3.881647 4.044829 4.854023 6.239808 6.788890 2.622156 4.559990 2.089603 3.399714 7.320994 8.224013 8.608838 9.034927 2.438930 5.530966 7.233805 8.773294 10.119030 0.000000 10.972123 5.771929 6.249174 1.013372 2.584875 4.594957 4.900249 6.927512 7.132238 3.364610 4.114114 2.133330 2.729179 8.186718 8.526273 9.358594 9.537572 3.693612 4.854734 8.301641 8.876437 10.581798 1.729593 0.000000 11.253813 6.250682 5.772289 2.585740 1.013248 4.901585 4.595209 7.133613 6.927797 4.115638 3.364547 2.730275 2.133834 8.526416 8.189911 9.506815 9.386525 4.856430 3.693014 8.883111 8.297500 10.346532 3.558669 1.974417 0.000000 10.811707 6.210142 4.930492 3.881577 1.016433 4.854850 4.044883 6.789976 6.239981 4.560780 2.622051 3.400039 2.089781 8.225416 7.325419 9.001223 8.632021 5.531805 2.438337 8.780267 7.230581 9.494769 4.897954 3.557900 1.729318 0.000000 1.4414281 0.1826437 0.1621035 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= 187 187 187 187 187 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 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= 7750 NPrTT= 39723 LenC2= 6712 LenP2D= 22507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1140.49806074581 -1140.56662300986 -0.068562264047 -1140.67626071826 -0.109637708395 -1138.91438193372 1.761878784534 -1140.50690010093 -1.592518167213 -1140.73101815381 -0.224118052871 -1140.75153044910 -0.020512295293 -1140.75311967060 -0.001589221503 -1140.75446245909 -0.001342788486 -1140.75448129205 -0.000018832963 -1140.75448429823 -0.000003006184 -1140.75454202055 -0.000057722318 -1140.75454209598 -0.000000075424 -1140.75454213353 -0.000000037549 -1140.75454231780 -0.000000184275 -1140.75454233011 -0.000000012304 -1140.75454233202 -0.000000001910 -1140.75454233210 -0.000000000083 -1140.75454233214 -0.000000000037 -1140.75454233215 -0.000000000010 -1140.75454233 20 1.137578316457e+03 -5.046009968593e+03 1.584067541874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02279768e+00 1.64480043e-01 -4.42700341e-03 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.040944951 -0.019705425 0.000001860 -0.000062304 -0.041124761 -0.000003248 0.005522458 0.040398756 0.000005128 -0.010470605 0.013589620 -0.000024487 -0.011811109 -0.011985822 -0.000064946 -0.007686007 -0.028518741 0.000009965 -0.003449924 0.029345091 -0.000010427 0.001743193 -0.017369068 0.000001859 0.008425460 0.019463432 -0.000018893 0.018234750 -0.018214843 -0.000020928 0.020751320 0.015501764 -0.000023551 0.008916293 -0.065395522 0.000020994 0.017015012 0.063772600 0.000098730 -0.030673344 -0.023358619 0.000014674 -0.029156432 0.021277516 0.000008722 0.041142603 -0.015007053 -0.000003774 0.003522659 0.035648734 -0.000002189 -0.002311787 -0.003553086 0.000004283 -0.001763512 0.003859934 -0.000000757 0.001964133 -0.003772708 -0.000002640 0.003469557 0.003828063 -0.000001193 -0.005192445 0.002080924 -0.000001960 0.001110483 -0.002897325 0.000002080 0.004961566 -0.003915555 0.000015710 0.005240035 0.003340793 -0.000015740 0.001502898 0.002711302 0.000010729 0.065395522 0.017811020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.78246059535 -1140.78247651043 -0.000015915085 -1140.78247161671 0.000004893727 -1140.78247849763 -0.000006880924 -1140.78247905706 -0.000000559430 -1140.78247906813 -0.000000011075 -1140.78247907524 -0.000000007103 -1140.78247907597 -0.000000000735 -1140.78247907611 -0.000000000138 -1140.78247907611 -0.000000000003 -1140.78247907609 0.000000000023 -1140.78247908 11 1.136211927361e+03 -4.997075150240e+03 1.560473235496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -100.695340 -14.035174 -14.034768 -13.998307 -13.997574 -9.974751 -9.974349 -9.963003 -9.943622 -9.943137 -9.942813 -9.940236 -9.916987 -9.910016 -9.909782 -9.903732 -9.903608 -9.174374 -7.000062 -6.986501 -6.986059 -0.889770 -0.879701 -0.845517 -0.824068 -0.799703 -0.763731 -0.735270 -0.691127 -0.674618 -0.662709 -0.615162 -0.583519 -0.569354 -0.546391 -0.523562 -0.516353 -0.500121 -0.483178 -0.460202 -0.451064 -0.437260 -0.411983 -0.392535 -0.390022 -0.389487 -0.387007 -0.375684 -0.364191 -0.346934 -0.329042 -0.328660 -0.325561 -0.309041 -0.291065 -0.281213 -0.261563 -0.240881 -0.235415 -0.222076 -0.187139 -0.186151 -0.181478 -0.102940 -0.043235 -0.032512 -0.014324 -0.007211 0.000916 0.019356 0.064214 0.075440 0.095598 0.112129 0.121105 0.124410 0.139788 0.146234 0.153123 0.162463 0.166028 0.169320 0.183930 0.199344 0.210419 0.222627 0.231970 0.249850 0.257477 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10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97457 1.01039 1.08746 0.92800 1.78563 1.79959 1.80235 0.22865 0.22756 0.22797 0.70537 0.88300 0.91148 0.63914 0.90152 0.98307 1.15979 0.83022 0.88666 0.78849 0.92258 1.15296 0.83377 -0.11679 0.28013 0.28537 1.15979 0.83021 0.88701 0.78772 0.92456 1.15412 0.82996 -0.11915 0.27748 0.28439 1.15902 0.83142 0.80953 0.75929 0.95932 0.97364 1.22358 0.18560 0.22864 0.56584 1.15901 0.83143 0.80937 0.75919 0.95570 0.97660 1.22443 0.18335 0.23094 0.56668 1.17436 0.81390 0.76636 0.37946 0.89938 0.90486 0.78016 -0.07378 0.06006 0.21516 1.17436 0.81390 0.76605 0.37937 0.90711 0.89661 0.78218 -0.10119 0.07318 0.21568 1.17436 0.81392 0.76663 0.38023 0.89966 0.89826 0.78745 -0.07458 0.05032 0.22357 1.17435 0.81393 0.76647 0.37819 0.89549 0.90419 0.78879 -0.05854 0.07078 0.22117 1.17425 0.81408 0.73932 0.58081 0.89656 0.93226 0.82790 0.15888 0.19523 0.26083 1.17425 0.81408 0.73941 0.58038 0.89887 0.93026 0.82746 0.19055 0.16576 0.26089 1.17440 0.81401 0.76509 0.32805 0.87954 0.88521 0.79999 -0.05554 -0.17825 0.19802 1.17440 0.81401 0.76486 0.32760 0.86297 0.90115 0.80132 -0.04710 -0.18683 0.19830 1.17435 0.81399 0.75171 0.55359 0.89744 0.95435 0.77524 0.00738 0.18226 0.21953 1.17439 0.81401 0.75635 0.55093 0.91039 0.94878 0.75152 0.00043 0.18454 0.23208 1.17451 0.81396 0.75124 0.65314 0.79033 0.91204 0.82650 -0.04551 -0.04181 0.25828 1.17439 0.81410 0.75425 0.52698 0.94974 0.89431 0.76976 0.12957 -0.03631 0.23929 0.51076 0.23946 0.51085 0.24023 0.50799 0.21007 0.51148 0.22657 0.51148 0.23180 0.49235 0.18175 0.50032 0.20360 0.50040 0.20376 0.49245 0.18216 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 Cl N N N N C C C C C C C C C C C C H H H H H H H H H -0.063604 -0.023175 -0.016089 -0.695873 -0.696714 0.080076 0.092744 0.080168 0.045169 -0.580116 -0.581904 0.389480 0.389321 -0.329834 -0.323445 -0.092687 -0.216053 0.249783 0.248925 0.281940 0.261950 0.256719 0.325899 0.296086 0.295842 0.325391 0.00000 3.50909284e+00 1.97045245e-01 -9.16254775e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9192 0.5008 -0.0023 8.9333 -68.1214 -96.3230 -111.2222 -7.6940 -0.0231 -0.0253 23.7675 -4.4341 -19.3334 -7.6940 -0.0231 -0.0253 415.1397 17.8417 0.0595 74.0070 31.8434 -0.0872 25.2034 7.0999 0.0332 -0.1493 -5731.6156 -924.7794 -119.1947 -303.0122 -0.8335 -159.8320 -0.1174 0.0179 -0.0964 -1061.6954 -1273.4426 -212.5121 -0.7872 0.0497 -34.6723 0 -1140.7824791 2.925E-9 1.665E-4 17.6705511,-3.2966657,-14.3738854,-5.7203068,-0.0171504,-0.0188123 C01 [X(C12H9Cl1N4)] 3.5090928 0.1970452 -0.0009163 @ -0.000095731 -0.000090579 -0.000000047 0.000038326 0.000240026 -0.000003513 0.000191728 -0.000166609 0.000004070 0.000106213 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AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000145755 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6081999999999 0 1 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25096.inp" -scrdir="/scratch/" chk=000145755-Freq.chk nprocshared=8 mem=21GB #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 000145755 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000561 0.000169 0.011851 0.002465 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.359627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.6074942562 196 456 196 63 63 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 0 235.6081999999999 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204646 0.000000 6.024029 2.909486 0.000000 10.046994 4.842825 5.637684 0.000000 10.488920 5.639089 4.843267 2.865219 0.000000 6.423865 1.369278 2.480120 3.743422 4.270038 0.000000 6.776753 2.481412 1.368944 4.268948 3.743622 1.470959 0.000000 4.121854 1.375891 2.478870 6.053441 6.390798 2.334720 2.757558 0.000000 4.649313 2.479168 1.375310 6.389546 6.053706 2.756543 2.334751 1.461859 0.000000 7.621236 2.416674 3.755807 2.426364 3.746349 1.427153 2.493313 3.652122 4.182024 0.000000 8.190408 3.757170 2.417138 3.745278 2.426336 2.493849 1.427295 4.183178 3.652407 2.842348 0.000000 8.878213 3.705429 4.242369 1.395483 2.481275 2.469769 2.873542 4.804486 5.022413 1.398532 2.475408 0.000000 9.136279 4.243378 3.705260 2.480713 1.395885 2.874230 2.469546 5.023245 4.804293 2.475996 1.398100 1.468439 0.000000 2.785409 2.421668 3.769610 7.264351 7.810349 3.653895 4.192233 1.435798 2.501266 4.838032 5.618544 6.096528 6.433049 0.000000 4.095316 3.766529 2.424863 7.809674 7.267934 4.190494 3.655840 2.496447 1.435340 5.616750 4.841627 6.433037 6.098845 2.861721 0.000000 1.825977 3.678873 4.199023 8.475541 8.711110 4.766361 4.979498 2.431690 2.823913 6.060408 6.382898 7.236089 7.377936 1.387475 2.434975 0.000000 2.794220 4.235189 3.701561 8.743132 8.502050 5.012414 4.794642 2.859465 2.459891 6.416262 6.086100 7.409529 7.264184 2.476566 1.393218 1.432308 0.000000 7.651268 2.615664 4.634631 2.680811 4.648661 2.162030 3.475043 3.983147 4.818565 1.095396 3.937531 2.173232 3.480485 4.932465 6.223994 6.260170 6.838465 0.000000 8.629843 4.636202 2.616887 4.647549 2.680333 3.475565 2.162336 4.819945 3.983861 3.937551 1.095418 3.479907 2.172683 6.227233 4.937987 6.803909 6.281280 5.032570 0.000000 2.954114 2.632727 4.651398 7.329576 8.259264 3.993905 4.836317 2.179622 3.484321 4.946276 6.232107 6.299749 6.863863 1.092900 3.954537 2.180651 3.477678 4.795395 6.960161 0.000000 4.968156 4.645068 2.627525 8.252439 7.325672 4.829108 3.988323 3.477477 2.173068 6.224893 4.942030 6.857459 6.294737 3.955777 1.094257 3.441808 2.173939 6.952467 4.792814 5.048492 0.000000 2.897930 5.328027 4.594289 9.806637 9.434761 6.087604 5.777926 3.952565 3.459476 7.498304 7.008769 8.460354 8.240647 3.451387 2.172239 2.190902 1.093621 7.932075 7.095203 4.364567 2.530553 0.000000 10.069370 4.929972 6.208829 1.016497 3.881647 4.044829 4.854023 6.239808 6.788890 2.622156 4.559990 2.089604 3.399715 7.320994 8.224013 8.608837 9.034927 2.438930 5.530966 7.233805 8.773294 10.119030 0.000000 10.972123 5.771929 6.249175 1.013372 2.584876 4.594958 4.900249 6.927512 7.132238 3.364610 4.114115 2.133330 2.729179 8.186718 8.526273 9.358594 9.537572 3.693612 4.854734 8.301641 8.876437 10.581799 1.729593 0.000000 11.253813 6.250682 5.772289 2.585740 1.013248 4.901585 4.595209 7.133613 6.927797 4.115638 3.364547 2.730275 2.133833 8.526417 8.189911 9.506814 9.386525 4.856431 3.693014 8.883111 8.297500 10.346533 3.558670 1.974418 0.000000 10.811707 6.210142 4.930493 3.881577 1.016434 4.854850 4.044884 6.789976 6.239981 4.560780 2.622051 3.400038 2.089781 8.225417 7.325420 9.001223 8.632020 5.531806 2.438336 8.780267 7.230581 9.494769 4.897955 3.557901 1.729318 0.000000 C12H9ClN4 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 0 235.6081999999999 AuxInfo=1/0/N:17,15,14,11,10,16,13,12,9,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s3s6;s2;s3s8;s6;s7;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s10;s11;s14;s15;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4414280 0.1826437 0.1621035 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= 7750 NPrTT= 39723 LenC2= 6712 LenP2D= 22507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1140.54777962648 -1140.60385274352 -0.056073117036 -1140.71259257153 -0.108739828014 -1140.24244374635 0.470148825179 -1140.72460749428 -0.482163747924 -1140.77983952460 -0.055232030326 -1140.78192452006 -0.002084995459 -1140.78227845790 -0.000353937842 -1140.78230181449 -0.000023356588 -1140.78230810088 -0.000006286389 -1140.78245465365 -0.000146552775 -1140.78245466664 -0.000000012984 -1140.78245477132 -0.000000104683 -1140.78245504301 -0.000000271684 -1140.78245505778 -0.000000014777 -1140.78245506084 -0.000000003060 -1140.78245506094 -0.000000000098 -1140.78245506097 -0.000000000030 -1140.78245506097 -0.000000000002 -1140.78245506 19 1.136212199404e+03 -4.997075747230e+03 1.560473598508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 2818572288 MDV= 2632064904 LenX= 2632064904 LenY= 2632026047 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= 19306 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200956. 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= 19306 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= 1.03D-14 1.23D-09 XBig12= 2.18D+03 3.89D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 4.36D+02 3.81D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 2.45D+00 2.31D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.17D-03 6.59D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 6.89D-07 8.04D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 9.52D-11 8.44D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 1.06D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.06D-15 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.291 -12.473 160.575 -0.007 0.032 63.094 981.813 -52.473 370.071 -0.014 0.131 94.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.700S 2017-07-21T13:18:03.000+02:00 -100.69533 -14.03517 -14.03476 -13.99830 -13.99757 -9.97474 -9.97434 -9.96300 -9.94362 -9.94313 -9.94281 -9.94023 -9.91699 -9.91001 -9.90978 -9.90373 -9.90360 -9.17436 -7.00005 -6.98649 -6.98605 -0.88977 -0.87970 -0.84551 -0.82407 -0.79970 -0.76373 -0.73527 -0.69113 -0.67462 -0.66271 -0.61516 -0.58352 -0.56935 -0.54639 -0.52356 -0.51635 -0.50012 -0.48318 -0.46020 -0.45106 -0.43726 -0.41198 -0.39253 -0.39002 -0.38948 -0.38700 -0.37568 -0.36419 -0.34693 -0.32904 -0.32866 -0.32556 -0.30904 -0.29106 -0.28121 -0.26157 -0.24088 -0.23541 -0.22207 -0.18714 -0.18615 -0.18148 -0.10294 -0.04323 -0.03251 -0.01433 -0.00721 0.00092 0.01936 0.06422 0.07544 0.09560 0.11214 0.12111 0.12441 0.13979 0.14624 0.15313 0.16246 0.16603 0.16932 0.18393 0.19935 0.21043 0.22263 0.23198 0.24986 0.25748 0.25939 0.27760 0.28074 0.28950 0.29291 0.30649 0.31516 0.31950 0.32133 0.32845 0.33764 0.34091 0.34880 0.35553 0.36307 0.36670 0.37533 0.37693 0.38342 0.38430 0.39937 0.40289 0.40779 0.41467 0.42144 0.43520 0.44118 0.44326 0.44744 0.45080 0.45953 0.47605 0.48178 0.49115 0.49513 0.51654 0.52794 0.54408 0.55443 0.57698 0.59882 0.60633 0.60667 0.61508 0.63150 0.63883 0.66251 0.67270 0.69689 0.69953 0.70090 0.72845 0.74470 0.74599 0.75923 0.77306 0.80500 0.83155 0.87626 0.89759 0.90729 0.92262 0.95482 0.96131 0.96721 0.98990 1.00013 1.00161 1.01617 1.03676 1.05853 1.08564 1.09179 1.12303 1.14891 1.16922 1.19936 1.23572 1.30938 1.31792 1.38299 1.39687 1.43711 1.46714 1.53064 1.53180 5.88231 5.91631 5.91844 8.81708 22.25360 22.34568 22.53096 22.55473 22.57656 22.59492 22.64438 22.66193 22.69001 22.70986 22.77032 22.77185 31.45756 31.47767 31.57412 31.58313 217.71925 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 Cl N N N N C C C C C C C C C C C C H H H H H H H H H -0.063581 -0.023178 -0.016092 -0.695914 -0.696745 0.080023 0.092780 0.080239 0.045130 -0.580102 -0.581914 0.389570 0.389323 -0.329870 -0.323441 -0.092684 -0.216056 0.249777 0.248927 0.281936 0.261949 0.256711 0.325900 0.296085 0.295838 0.325391 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 17 Cl N N N N C C C C C C C C C C C C -0.063581 -0.023178 -0.016092 -0.073929 -0.075516 0.080023 0.092780 0.080239 0.045130 -0.330325 -0.332987 0.389570 0.389323 -0.047933 -0.061492 -0.092684 0.040655 0.00000 3.51421619e+00 4.75886696e-02 -9.13511632e-04 4.10290595e+02 -1.24732063e+01 1.60574588e+02 -7.16113735e-03 3.20078423e-02 6.30935268e+01 -404.6143 -10.7858 -6.8760 0.0025 0.0028 0.0030 3.5045 49.4496 77.0603 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 -404.6139 49.4462 77.0598 130.4058 134.6890 179.2909 232.8184 241.4481 277.8485 295.5370 341.2754 350.4103 360.5985 382.9032 417.5112 425.8293 440.6223 463.9630 479.3111 481.6655 503.6954 532.8248 584.1234 597.3981 607.2885 662.7903 703.8192 716.5658 735.8950 750.9205 782.7771 800.0170 826.0954 864.3620 868.6220 872.0142 885.0521 901.3409 963.3954 1023.8415 1045.2711 1055.0666 1125.1597 1190.8332 1214.0528 1223.1940 1241.9756 1253.9714 1287.4316 1316.1186 1348.1060 1375.9963 1408.5543 1438.7631 1460.2265 1503.4763 1514.6160 1530.4507 1545.7950 1590.8474 1624.4077 1658.8616 1680.7283 3141.8606 3144.4322 3153.9881 3175.6502 3178.2227 3573.5927 3578.8996 3708.5584 3715.5464 1.0313 8.2040 4.6826 7.4882 8.4498 5.1784 4.5554 7.0105 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