Gaussian 09 GINC-KIMIK2025 CBGUSER 000258596 EM64L-G09RevD.01 22-Feb-2018 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 223.5974999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13052.inp" -scrdir="/scratch/" chk=000258596.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 000258596 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 16 15 6 8 19 8 16 11 26 27 15 16 7 17 18 9 10 11 12 20 13 21 15 14 22 14 23 24 25 1.7232 1.4866 1.3648 1.0225 1.3915 1.355 1.4416 1.0213 1.0213 1.3586 1.3693 1.5067 1.1181 1.1181 1.4023 1.4023 1.4455 1.3976 1.0894 1.3976 1.0894 1.3988 1.3987 1.0892 1.3987 1.0892 1.089 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 11 11 26 15 2 2 2 7 7 17 6 6 9 2 2 3 7 7 12 7 7 13 4 4 8 9 9 14 10 10 14 12 12 13 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 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 8 19 19 16 26 27 27 16 7 17 18 17 18 18 9 10 10 3 11 11 12 20 20 13 21 21 8 15 15 14 22 22 14 23 23 13 24 24 5 11 11 5 25 25 121.9024 118.5366 119.561 117.7409 110.1135 110.1135 107.1436 115.895 109.2008 109.5544 109.5535 111.6709 111.6732 105.1077 120.0629 120.0636 119.8734 118.5643 121.3521 120.0836 119.9528 120.1214 119.9258 119.9527 120.122 119.9253 118.4642 125.4512 116.0847 120.1357 119.8704 119.994 120.1358 119.8702 119.994 119.9487 120.0256 120.0256 117.4419 118.1922 124.366 125.8299 117.3261 116.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 19 19 19 6 6 19 19 16 16 8 8 26 26 27 27 16 16 15 15 2 2 17 17 18 18 6 6 10 10 6 6 9 9 2 2 3 3 7 7 20 20 7 7 21 21 4 4 8 8 9 9 22 22 10 10 23 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 16 16 11 11 11 11 15 15 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 7 17 18 7 17 18 3 11 3 11 2 11 5 25 8 15 8 15 1 11 3 25 9 10 9 10 9 10 12 20 12 20 13 21 13 21 4 15 4 15 14 22 14 22 14 23 14 23 1 5 1 5 13 24 13 24 12 24 12 24 179.9805 57.3884 -57.425 -0.0193 -122.6114 122.5751 -0.0002 179.9997 179.9997 -0.0005 -179.9998 0.0004 -0.0001 179.9997 -121.0336 58.9662 121.035 -58.9652 -179.9995 0.0004 -0.0003 180.0 -89.9573 90.0209 31.3584 -148.6634 148.7266 -31.2952 -179.678 0.2992 0.3438 -179.679 179.6777 -0.2995 -0.3441 179.6788 -0.0002 179.9999 179.9996 -0.0003 -0.1395 179.854 179.8832 -0.1233 0.1401 -179.8536 -179.8827 0.1236 -0.0001 -180.0 179.9998 -0.0001 -0.0651 179.9289 179.9415 -0.0646 0.0648 -179.9292 -179.9415 0.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6565 LenP2D= 21599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00677 0.01141 0.01145 0.01500 0.01599 0.01644 0.01847 0.02069 0.02084 0.02086 0.02093 0.02104 0.02107 0.02110 0.02113 0.02115 0.02142 0.02157 0.02173 0.02205 0.03725 0.05091 0.06492 0.09734 0.13079 0.14475 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16374 0.18221 0.21950 0.22000 0.22007 0.22082 0.23455 0.23688 0.24997 0.25000 0.25024 0.25087 0.25338 0.27012 0.31753 0.31793 0.32082 0.33362 0.33876 0.34881 0.34897 0.34902 0.34919 0.34952 0.37781 0.39247 0.41656 0.41683 0.43943 0.44131 0.44133 0.44752 0.45380 0.45778 0.45877 0.46167 0.48160 0.49666 0.51653 0.52179 0.53724 RFO step: Lambda=-5.22368473D-06. 1 2 3 0.00174714 0.00000184 0.00000000 0.00000245 0.00000214 0.00000214 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 3.46999 2.79194 2.57569 1.93990 2.61024 2.56406 2.71854 1.93954 1.93954 2.55268 2.58129 2.87416 2.09074 2.09079 2.68030 2.68029 2.73699 2.67092 2.07321 2.67098 2.07321 2.65232 2.67308 2.07061 2.67307 2.07061 2.07083 2.06742 2.15279 2.11977 2.01062 2.02659 1.99270 1.99308 1.94184 2.01166 1.92656 1.90164 1.90162 1.93767 1.93800 1.85657 2.10433 2.10487 2.07387 2.08134 2.07611 2.12574 2.10635 2.08373 2.09308 2.10632 2.08372 2.09312 2.05995 2.22180 2.00144 2.09506 2.09303 2.09509 2.09506 2.09298 2.09514 2.08971 2.09674 2.09672 2.03881 2.06135 2.18302 2.21792 2.03704 2.02822 3.13827 1.00625 -1.01250 -0.00368 -2.13571 2.12873 -0.00045 3.14069 3.14148 -0.00055 3.14150 0.00036 0.00010 -3.14149 -2.01031 1.13113 2.01098 -1.13078 3.14155 0.00012 -0.00034 3.14125 -1.56460 1.56093 0.54608 -2.61158 2.60773 -0.54993 3.12429 -0.02427 -0.00151 3.13311 -3.12426 0.02441 0.00154 -3.13298 -0.00022 3.14151 3.14091 -0.00054 0.00005 3.13643 -3.13453 0.00185 -0.00011 -3.13635 3.13437 -0.00187 0.00061 -3.14115 -3.14114 0.00029 0.00140 3.13728 -3.13498 0.00090 -0.00137 -3.13725 3.13486 -0.00102 0.00015 0.00021 0.00007 -0.00018 0.00003 -0.00025 -0.00063 -0.00006 -0.00006 -0.00055 0.00019 -0.00008 0.00012 0.00014 -0.00015 -0.00014 0.00009 -0.00007 -0.00011 -0.00007 -0.00010 0.00044 -0.00009 -0.00004 -0.00009 -0.00004 -0.00007 0.00004 -0.00007 -0.00037 0.00044 0.00040 0.00011 0.00010 -0.00015 0.00024 -0.00010 0.00006 0.00008 0.00006 0.00004 -0.00014 -0.00008 -0.00011 0.00018 0.00008 -0.00001 -0.00007 -0.00012 0.00011 0.00001 -0.00012 0.00011 0.00001 0.00013 0.00018 -0.00032 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00017 -0.00035 0.00018 -0.00043 0.00021 0.00022 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00008 -0.00005 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00154 -0.00024 0.00006 0.00015 -0.00010 0.00006 -0.00061 -0.00030 -0.00030 -0.00048 0.00006 0.00005 0.00005 0.00006 -0.00008 -0.00008 0.00045 -0.00010 -0.00003 -0.00010 -0.00003 -0.00022 -0.00009 -0.00004 -0.00009 -0.00004 -0.00004 0.00002 0.00008 0.00047 -0.00055 0.00003 0.00051 0.00051 0.00064 -0.00005 0.00001 0.00002 0.00002 -0.00009 -0.00009 0.00015 0.00001 0.00002 -0.00004 0.00011 -0.00021 0.00009 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00022 0.00022 -0.00044 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00044 0.00051 -0.00014 -0.00001 0.00015 -0.00011 -0.00001 -0.00020 -0.00013 -0.00003 -0.00022 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00092 0.00094 -0.00093 -0.00091 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00015 -0.00004 -0.00018 0.00002 -0.00012 -0.00010 -0.00016 0.00004 -0.00003 0.00010 0.00016 -0.00004 0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00008 0.00005 -0.00001 -0.00001 -0.00008 0.00000 -0.00001 0.00002 0.00000 0.00007 0.00014 0.00000 0.00007 -0.00007 -0.00014 0.00000 -0.00007 0.00034 0.00069 0.00011 -0.00047 0.00012 -0.00049 -0.00143 0.00000 0.00000 -0.00089 0.00032 -0.00026 0.00031 0.00037 -0.00024 -0.00023 0.00005 -0.00006 -0.00026 -0.00006 -0.00025 0.00109 -0.00010 -0.00008 -0.00011 -0.00007 -0.00016 0.00008 -0.00029 -0.00249 0.00278 0.00165 0.00076 0.00067 -0.00095 0.00096 -0.00004 0.00054 0.00072 0.00041 0.00027 -0.00194 -0.00031 -0.00043 0.00077 0.00029 -0.00013 -0.00016 -0.00051 0.00054 -0.00003 -0.00050 0.00056 -0.00006 0.00039 0.00070 -0.00110 0.00006 -0.00003 -0.00004 0.00005 -0.00002 -0.00004 0.00013 -0.00006 -0.00007 0.00068 -0.00128 0.00060 -0.00195 0.00099 0.00097 -0.00080 -0.00163 -0.00002 -0.00055 -0.00139 0.00023 -0.00047 0.00036 -0.00069 0.00013 0.00070 -0.00015 0.00000 -0.00008 -0.00004 -0.00021 -0.00002 -0.00019 0.00019 -0.00026 0.00020 0.00028 -0.00132 0.00057 -0.00039 0.00150 -0.00237 -0.00048 0.00167 0.00266 -0.00018 0.00081 -0.00164 -0.00254 0.00020 -0.00069 -0.00090 -0.00075 -0.00005 0.00010 0.00044 0.00009 -0.00055 -0.00090 -0.00049 -0.00009 0.00041 0.00081 -0.00016 0.00029 -0.00033 0.00012 -0.00073 -0.00065 -0.00038 -0.00030 0.00075 0.00068 0.00035 0.00027 0.00187 0.00045 0.00017 -0.00032 0.00001 -0.00043 -0.00204 -0.00030 -0.00030 -0.00137 0.00039 -0.00021 0.00036 0.00043 -0.00032 -0.00031 0.00051 -0.00015 -0.00029 -0.00016 -0.00028 0.00086 -0.00020 -0.00012 -0.00020 -0.00012 -0.00020 0.00010 -0.00021 -0.00202 0.00222 0.00168 0.00125 0.00118 -0.00033 0.00090 -0.00003 0.00056 0.00074 0.00032 0.00018 -0.00179 -0.00030 -0.00041 0.00073 0.00040 -0.00034 -0.00007 -0.00049 0.00053 -0.00003 -0.00048 0.00055 -0.00006 0.00061 0.00093 -0.00154 0.00007 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00011 -0.00005 -0.00006 0.00062 -0.00173 0.00111 -0.00209 0.00098 0.00111 -0.00090 -0.00164 -0.00022 -0.00068 -0.00142 0.00000 -0.00044 0.00035 -0.00065 0.00014 0.00067 -0.00014 0.00000 -0.00008 0.00089 0.00073 -0.00095 -0.00111 0.00018 -0.00025 0.00019 0.00027 -0.00132 0.00043 -0.00043 0.00132 -0.00235 -0.00060 0.00157 0.00249 -0.00014 0.00078 -0.00154 -0.00237 0.00017 -0.00066 -0.00086 -0.00072 -0.00005 0.00009 0.00039 0.00011 -0.00054 -0.00083 -0.00044 -0.00010 0.00040 0.00073 -0.00016 0.00028 -0.00031 0.00012 -0.00066 -0.00052 -0.00038 -0.00023 0.00068 0.00054 0.00035 0.00020 3.47186 2.79239 2.57586 1.93957 2.61025 2.56363 2.71650 1.93925 1.93924 2.55131 2.58167 2.87395 2.09110 2.09121 2.67997 2.67998 2.73750 2.67077 2.07292 2.67082 2.07293 2.65318 2.67288 2.07050 2.67287 2.07050 2.07064 2.06752 2.15258 2.11775 2.01285 2.02827 1.99396 1.99425 1.94150 2.01257 1.92652 1.90220 1.90236 1.93799 1.93817 1.85478 2.10403 2.10446 2.07460 2.08174 2.07578 2.12567 2.10586 2.08426 2.09305 2.10584 2.08426 2.09306 2.06056 2.22272 1.99990 2.09512 2.09299 2.09505 2.09512 2.09295 2.09510 2.08982 2.09669 2.09666 2.03943 2.05962 2.18413 2.21582 2.03802 2.02934 3.13737 1.00461 -1.01272 -0.00436 -2.13713 2.12873 -0.00090 3.14104 3.14083 -0.00042 -3.14102 0.00022 0.00010 -3.14156 -2.00942 1.13186 2.01002 -1.13189 -3.14146 -0.00014 -0.00015 3.14152 -1.56592 1.56135 0.54565 -2.61027 2.60538 -0.55053 3.12586 -0.02178 -0.00165 3.13390 -3.12580 0.02204 0.00171 -3.13364 -0.00108 3.14079 3.14086 -0.00045 0.00044 3.13654 -3.13508 0.00102 -0.00055 -3.13645 3.13477 -0.00114 0.00045 -3.14087 -3.14145 0.00041 0.00074 3.13676 -3.13535 0.00067 -0.00069 -3.13671 3.13521 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000629 0.000142 0.006465 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.611280e-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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 16 15 6 8 19 8 16 11 26 27 15 16 7 17 18 9 10 11 12 20 13 21 15 14 22 14 23 24 25 1.8362 1.4774 1.363 1.0265 1.3813 1.3568 1.4386 1.0264 1.0264 1.3508 1.366 1.5209 1.1064 1.1064 1.4184 1.4183 1.4484 1.4134 1.0971 1.4134 1.0971 1.4035 1.4145 1.0957 1.4145 1.0957 1.0958 1.094 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 6 6 8 8 11 11 26 15 2 2 2 7 7 17 6 6 9 2 2 3 7 7 12 7 7 13 4 4 8 9 9 14 10 10 14 12 12 13 1 1 5 3 3 5 2 2 2 3 4 4 4 5 6 6 6 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 8 19 19 16 26 27 27 16 7 17 18 17 18 18 9 10 10 3 11 11 12 20 20 13 21 21 8 15 15 14 22 22 14 23 23 13 24 24 5 11 11 5 25 25 123.3458 121.4539 115.2003 116.1151 114.1735 114.1948 111.2591 115.2599 110.3836 108.9561 108.9546 111.0203 111.039 106.3739 120.5695 120.6002 118.824 119.2518 118.9525 121.7957 120.6849 119.3891 119.9248 120.6835 119.3882 119.9271 118.0262 127.2996 114.6742 120.0378 119.9217 120.0398 120.0381 119.9188 120.0424 119.7316 120.1344 120.1333 116.8155 118.1066 125.0779 127.0772 116.7141 116.2087 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 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 8 8 8 19 19 19 6 6 19 19 16 16 8 8 26 26 27 27 16 16 15 15 2 2 17 17 18 18 6 6 10 10 6 6 9 9 2 2 3 3 7 7 20 20 7 7 21 21 4 4 8 8 9 9 22 22 10 10 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 16 16 11 11 11 11 15 15 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 7 17 18 7 17 18 3 11 3 11 2 11 5 25 8 15 8 15 1 11 3 25 9 10 9 10 9 10 12 20 12 20 13 21 13 21 4 15 4 15 14 22 14 22 14 23 14 23 1 5 1 5 13 24 13 24 12 24 12 179.8099 57.6539 -58.0118 -0.2111 -122.3671 121.9672 -0.026 179.9485 179.9938 -0.0317 -180.0056 0.0207 0.0059 -179.9939 -115.182 64.8088 115.2205 -64.7887 -180.0023 0.0068 -0.0196 179.9802 -89.6448 89.4344 31.288 -149.6328 149.4119 -31.5089 179.0088 -1.3906 -0.0866 179.514 -179.0067 1.3985 0.0884 -179.5064 -0.0126 179.9954 179.9611 -0.0308 0.003 179.7044 -179.5955 0.1059 -0.0065 -179.6998 179.5861 -0.1071 0.0347 -179.9745 -179.9742 0.0165 0.0801 179.7528 -179.621 0.0517 -0.0783 -179.751 179.6145 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5974999999999 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134250 0.000000 4.481546 2.369585 0.000000 3.068400 2.844543 3.757262 0.000000 2.640600 4.171293 2.425513 3.779102 0.000000 6.480656 1.486633 2.816065 4.330171 5.094923 0.000000 7.560956 2.440026 4.295542 4.994285 6.481961 1.506745 0.000000 4.006173 1.364819 1.391450 2.480762 2.806856 2.493461 3.738076 0.000000 8.200896 3.274388 5.136051 5.554074 7.247097 2.520669 1.402328 4.539851 0.000000 8.201944 3.274972 5.136615 5.555054 7.247934 2.520675 1.402325 4.540576 2.427350 0.000000 2.683906 2.450561 2.458077 1.441608 2.438813 3.828525 4.879193 1.445527 5.575895 5.576812 0.000000 9.349201 4.497720 6.493348 6.531783 8.570976 3.804719 2.424249 5.817541 1.397618 2.798632 6.755363 0.000000 9.350123 4.498147 6.493796 6.532619 8.571686 3.804724 2.424247 5.818108 2.798629 1.397621 6.756122 2.421979 0.000000 9.875202 4.999937 7.076482 6.971185 9.163095 4.306739 2.800001 6.362481 2.423330 2.423332 7.275468 1.398692 1.398691 0.000000 1.723161 3.679958 2.758554 2.524688 1.358582 4.904991 6.114547 2.413361 6.827823 6.828762 1.398794 8.064924 8.065722 8.618863 0.000000 3.897398 3.592283 1.355005 4.187805 1.369266 4.171071 5.647065 2.351043 6.454931 6.455596 2.747242 7.819046 7.819597 8.420129 2.312027 0.000000 6.705891 2.138471 2.762029 4.836004 5.084255 1.118146 2.182844 2.793613 2.697139 3.403354 4.164400 4.067948 4.565845 4.831479 5.078669 4.043522 0.000000 6.706074 2.138454 2.762505 4.835962 5.084643 1.118138 2.182867 2.793831 3.403579 2.696920 4.164534 4.566029 4.067824 4.831522 5.078917 4.044006 1.775442 0.000000 5.232693 1.022548 3.298907 2.475657 4.774654 2.169816 2.525746 2.070113 3.190680 3.191366 2.644003 4.216203 4.216725 4.646518 4.020122 4.416413 2.908083 2.907892 0.000000 7.978050 3.356191 4.948913 5.520802 6.973117 2.727935 2.164869 4.439165 1.089411 3.415774 5.447051 2.158546 3.888036 3.409690 6.610105 6.192525 2.498604 3.729484 3.385246 0.000000 7.979974 3.357215 4.949968 5.522561 6.974676 2.727957 2.164872 4.440494 3.415779 1.089411 5.448729 3.888038 2.158542 3.409688 6.611841 6.193771 3.729159 2.498159 3.386402 4.317758 0.000000 9.973956 5.307004 7.248632 7.175859 9.265264 4.676934 3.410957 6.574815 2.157799 3.887855 7.451659 1.089224 3.409189 2.160083 8.743281 8.541136 4.766397 5.510826 4.996571 2.483579 4.977261 0.000000 9.975494 5.307649 7.249345 7.177213 9.266431 4.676941 3.410955 6.575709 3.887854 2.157800 7.452883 3.409191 1.089225 2.160083 8.744590 8.542033 5.510573 4.766186 4.997354 4.977259 2.483571 4.308943 0.000000 10.838362 6.053740 8.161721 7.877240 10.223546 5.395684 3.888950 7.418430 3.409765 3.409767 8.277008 2.160195 2.160194 1.088951 9.637652 9.503102 5.899224 5.899269 5.634769 4.308093 4.308089 2.488102 2.488102 0.000000 4.751699 4.470711 2.103975 5.291341 2.111249 4.779393 6.285644 3.345004 7.092318 7.092880 3.850736 8.472225 8.472697 9.085313 3.305459 1.103546 4.505165 4.505725 5.370627 6.797720 6.798778 9.185554 9.186328 10.174209 0.000000 2.974849 3.545723 4.350745 1.021292 4.093888 5.001890 5.619933 3.154410 6.297279 5.973170 2.033190 7.198689 6.917589 7.479481 2.805853 4.652802 5.626168 5.360535 3.143315 6.379671 5.798799 7.895380 7.434878 8.347026 5.737816 0.000000 2.974837 3.545735 4.350756 1.021294 4.093886 5.001907 5.619808 3.154419 5.971958 6.298085 2.033192 6.916431 7.199293 7.479186 2.805849 4.652808 5.360660 5.626190 3.143323 5.796770 6.381270 7.433114 7.896504 8.346692 5.737821 1.643468 0.000000 1.2939503 0.1854032 0.1723718 -9.99528 -9.99348 -9.96966 -9.95849 -9.94197 -9.92253 -9.91321 -9.91314 -9.91288 -9.91276 -9.91259 -9.19751 -7.02263 -7.00985 -7.00859 -0.92308 -0.87607 -0.85155 -0.82064 -0.79451 -0.77910 -0.71714 -0.68939 -0.68792 -0.63254 -0.59983 -0.56867 -0.55939 -0.54242 -0.50691 -0.49161 -0.47151 -0.46672 -0.44939 -0.43025 -0.42762 -0.41248 -0.41030 -0.39549 -0.38666 -0.37932 -0.37141 -0.36905 -0.33640 -0.32897 -0.31083 -0.31014 -0.28981 -0.28527 -0.25169 -0.24830 -0.24104 -0.23953 -0.23450 -0.20134 -0.19665 -0.06551 -0.05384 -0.04860 -0.04261 0.01688 0.05464 0.06829 0.08245 0.08729 0.09124 0.09933 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97450 1.00980 1.09217 0.90490 1.79375 1.79346 1.80154 0.22751 0.22750 0.22762 0.81495 0.81123 0.90580 0.74405 0.72508 0.95397 1.15913 0.83114 0.82343 0.71818 0.95025 0.98723 1.17589 0.10598 0.15486 0.46571 1.15971 0.83037 0.88259 0.73995 1.03175 1.02991 0.87913 0.05152 0.14310 0.31772 1.15934 0.83100 0.83982 0.78737 1.21267 0.90648 0.96062 0.54564 0.16873 0.18812 1.15974 0.83035 0.88638 0.72710 1.13842 0.91547 0.88110 0.25278 -0.11056 0.29786 1.17429 0.81419 0.72934 0.70722 0.82796 0.84581 0.96996 0.05189 0.08880 0.25398 1.17435 0.81392 0.75272 0.39997 0.88930 0.79045 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-0.2880 0.0980 -10.4925 3.6263 6.8662 2.7498 -0.2880 0.0980 -243.6080 -25.0694 -6.9775 3.0743 25.0386 -4.1126 -43.9324 -8.1519 -1.8607 0.1748 -7091.7405 -820.1699 -333.2074 -283.8914 -45.3353 -149.0107 -1.1732 -35.6240 -0.9673 -1248.6700 -1117.1237 -203.1521 -0.7557 -11.4587 -54.6563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5974999999999 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209603 0.000000 4.599861 2.367620 0.000000 3.176156 2.785188 3.755933 0.000000 2.726614 4.155426 2.437551 3.791320 0.000000 6.575994 1.477430 2.850233 4.257357 5.119140 0.000000 7.645539 2.461990 4.343491 4.910278 6.511587 1.520940 0.000000 4.107863 1.362996 1.381278 2.474940 2.792430 2.500883 3.764760 0.000000 8.287759 3.314937 5.199895 5.477704 7.288876 2.553280 1.418351 4.582931 0.000000 8.287198 3.313466 5.203799 5.473142 7.291810 2.553669 1.418350 4.583770 2.441970 0.000000 2.787484 2.422137 2.472617 1.438592 2.444138 3.811890 4.864482 1.448353 5.572365 5.571321 0.000000 9.423477 4.552759 6.571552 6.448910 8.618090 3.855107 2.460782 5.872261 1.413392 2.823575 6.752820 0.000000 9.422980 4.551689 6.574664 6.445018 8.620587 3.855380 2.460787 5.872924 2.823558 1.413420 6.751957 2.446718 0.000000 9.945013 5.061803 7.164177 6.883637 9.215239 4.366110 2.845279 6.423837 2.449522 2.449544 7.273778 1.414533 1.414527 0.000000 1.836239 3.653673 2.763920 2.546882 1.350820 4.901836 6.114011 2.401023 6.837927 6.838594 1.403547 8.075841 8.076411 8.631474 0.000000 3.986179 3.576281 1.356843 4.177937 1.365959 4.206164 5.692046 2.323551 6.514519 6.518807 2.741684 7.890131 7.893694 8.499683 2.294627 0.000000 6.813896 2.113961 2.800453 4.767772 5.123452 1.106374 2.178190 2.793583 2.714305 3.420701 4.152644 4.104770 4.603421 4.878078 5.085090 4.095015 0.000000 6.815266 2.113959 2.805452 4.766493 5.127136 1.106396 2.178441 2.795824 3.419915 2.716160 4.153512 4.603089 4.106326 4.878705 5.087196 4.099835 1.771532 0.000000 5.200097 1.026548 3.267986 2.309775 4.685042 2.195317 2.601648 2.025601 3.282766 3.277649 2.524010 4.323031 4.319132 4.759374 3.907844 4.348600 2.910596 2.908735 0.000000 8.078091 3.395974 5.006451 5.467035 7.016875 2.753204 2.177746 4.482420 1.097094 3.435981 5.454637 2.179080 3.920635 3.443045 6.628341 6.248174 2.508312 3.739579 3.471440 0.000000 8.077135 3.393458 5.013659 5.458991 7.022321 2.753831 2.177736 4.483979 3.435976 1.097096 5.452802 3.920652 2.179132 3.443080 6.629615 6.256126 3.741204 2.511274 3.462901 4.341712 0.000000 10.045556 5.366259 7.327871 7.100340 9.312827 4.729947 3.450943 6.632647 2.177913 3.919281 7.452825 1.095722 3.440726 2.180208 8.755933 8.612760 4.807120 5.551266 5.106037 2.507257 5.016348 0.000000 10.044749 5.364644 7.332803 7.094091 9.316923 4.730313 3.450929 6.633684 3.919263 2.177905 7.451449 3.440743 1.095721 2.180230 8.756873 8.618536 5.551977 4.809136 5.100190 5.016328 2.507275 4.347885 0.000000 10.901477 6.122554 8.255401 7.791046 10.277895 5.461947 3.941112 7.485517 3.443121 3.443137 8.277406 2.181320 2.181303 1.095838 9.651188 9.587418 5.953801 5.954473 5.753750 4.348843 4.348876 2.513195 2.513215 0.000000 4.820107 4.452853 2.091064 5.271933 2.093499 4.824127 6.343613 3.309468 7.166386 7.172068 3.835628 8.561983 8.566769 9.186134 3.276810 1.094033 4.571760 4.577382 5.309162 6.863447 6.873979 9.275638 9.283451 10.281443 0.000000 3.194373 3.449277 4.380654 1.026362 4.199682 4.882609 5.455037 3.158930 6.138692 5.786499 2.081402 7.013121 6.706382 7.270224 2.928187 4.708349 5.529939 5.249886 2.917240 6.262850 5.635336 7.720017 7.219487 8.130768 5.785488 0.000000 3.193818 3.449640 4.381398 1.026362 4.200124 4.883424 5.454129 3.159368 5.790243 6.132032 2.081643 6.708275 7.005969 7.267019 2.928372 4.709088 5.253132 5.529877 2.917118 5.644032 6.253092 7.224105 7.709947 8.127038 5.786376 1.694329 0.000000 1.2476365 0.1835181 0.1700808 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6556 LenP2D= 21525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.66085092671 -1103.68192660516 -0.021075678455 -1103.85232419368 -0.170397588517 -1103.86776422749 -0.015440033808 -1103.88730004943 -0.019535821946 -1103.89002911270 -0.002729063268 -1103.89022600112 -0.000196888417 -1103.89025312210 -0.000027120984 -1103.89026174777 -0.000008625665 -1103.89019289078 0.000068856988 -1103.89019301468 -0.000000123899 -1103.89019316640 -0.000000151726 -1103.89019336028 -0.000000193872 -1103.89019336922 -0.000000008940 -1103.89019337146 -0.000000002238 -1103.89019337154 -0.000000000088 -1103.89019337156 -0.000000000018 -1103.89019337157 -0.000000000007 -1103.89019337 18 1.099889578090e+03 -4.760204184135e+03 1.472032747342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56500317e+00 9.41566193e-01 -2.23843578e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.034039219 0.032073864 0.000224137 -0.001608867 -0.009020529 0.000021964 -0.008237835 0.000423670 -0.000093072 0.001796252 -0.003174263 0.000042369 0.001576269 -0.006183070 0.000044129 0.010090774 -0.007748945 0.000154259 0.010014277 -0.007746322 0.000127385 0.010829427 -0.004832197 0.000157892 0.001577246 -0.000452402 0.005663274 0.001683497 -0.000488433 -0.005613590 -0.013595439 -0.005147087 -0.000126913 -0.005076375 0.002887598 0.009882393 -0.004886033 0.002805324 -0.010027880 -0.009910491 0.004215076 -0.000129876 -0.024625605 -0.035337356 -0.000094660 0.001188828 0.007233896 -0.000031259 -0.000315157 0.005395500 -0.004664405 -0.000411617 0.005436350 0.004603739 0.005464405 0.002200087 0.000062393 0.002638687 -0.001712683 0.003617061 0.002719158 -0.001753040 -0.003536684 -0.002313290 0.000880462 0.003736652 -0.002229443 0.000838397 -0.003794633 -0.004343805 0.001633086 -0.000054281 -0.001897176 0.006219991 -0.000054555 -0.001987435 0.005632961 -0.008875289 -0.002179470 0.005720065 0.008759451 0.035337356 0.008564343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.89896930270 -1103.89916029049 -0.000190987791 -1103.89914563993 0.000014650566 -1103.89919831829 -0.000052678361 -1103.89920112606 -0.000002807770 -1103.89924282226 -0.000041696200 -1103.89924250613 0.000000316123 -1103.89924311364 -0.000000607504 -1103.89924329475 -0.000000181114 -1103.89924333971 -0.000000044961 -1103.89924334071 -0.000000000993 -1103.89924334081 -0.000000000107 -1103.89924334083 -0.000000000016 -1103.89924334081 0.000000000021 -1103.89924334 14 1.099467190342e+03 -4.741985932717e+03 1.463218875622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.704011 -14.031117 -14.012341 -14.008766 -14.006474 -10.000471 -9.994206 -9.972541 -9.964021 -9.944485 -9.928248 -9.918317 -9.918188 -9.917966 -9.917820 -9.917765 -9.182903 -7.008462 -6.995443 -6.994422 -0.927264 -0.878082 -0.842089 -0.815136 -0.787084 -0.763466 -0.716633 -0.688446 -0.685648 -0.635736 -0.603265 -0.568364 -0.557741 -0.542786 -0.504117 -0.490949 -0.471023 -0.469372 -0.456596 -0.430591 -0.426070 -0.412591 -0.409421 -0.397145 -0.384688 -0.371456 -0.370716 -0.370331 -0.333020 -0.323056 -0.312952 -0.309065 -0.290027 -0.272875 -0.256378 -0.249481 -0.242437 -0.238229 -0.234694 -0.203175 -0.201277 -0.070110 -0.055473 -0.052917 -0.045753 -0.019627 0.049430 0.064071 0.076804 0.084196 0.094633 0.099163 0.119712 0.128938 0.132725 0.134165 0.143603 0.150419 0.156905 0.159831 0.165229 0.179147 0.183877 0.211485 0.213755 0.226005 0.239661 0.242824 0.258662 0.262985 0.263337 0.279115 0.282404 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15.956504 15.954250 15.956102 15.955745 15.955875 21.398225 20.479393 20.497048 20.498015 1.802725 1.923021 1.902963 2.067907 1.556542 2.744035 1.687920 1.883532 1.606041 1.682234 1.732714 1.911683 1.433904 1.479343 1.442781 1.559306 1.252803 1.179436 1.622320 1.193328 1.612236 1.389089 1.480690 1.252414 1.189517 1.605229 1.673367 1.282701 0.992258 1.484730 1.455649 1.416308 1.549855 2.374236 1.973360 1.993230 1.644506 1.132429 1.349375 1.683816 1.944765 1.706086 1.653677 1.482568 1.641857 2.807624 1.402143 1.998009 1.563866 1.276725 1.401435 1.309840 1.124093 1.174883 1.354190 1.403069 1.336437 1.573142 1.326951 1.846350 1.343697 1.456734 2.330200 0.923653 1.630412 1.102617 1.148031 1.339542 1.195087 2.050600 1.534442 1.706661 1.270496 1.650981 1.294202 1.785815 1.339069 1.317226 1.859980 1.196129 1.875641 1.839676 1.808104 1.705384 1.746899 1.600821 2.056154 1.627548 2.012412 2.429306 2.224991 1.937621 2.208714 1.988485 2.175085 2.620691 1.853188 2.064503 2.335398 2.619498 1.928768 2.327177 1.973041 2.615456 3.344943 2.141540 2.470266 2.128897 2.046527 3.001815 2.364239 1.880285 2.230591 2.213801 2.452462 2.940991 2.558706 2.626153 2.607392 2.426121 2.354053 2.750384 2.685140 2.785913 2.828238 2.949823 2.738073 2.972983 2.863675 2.913834 2.674598 2.942463 3.003412 3.063979 2.868226 3.012086 2.973196 2.626997 2.654980 3.233236 2.556605 2.751138 2.706252 2.654550 3.321774 3.557878 3.903262 3.246838 3.483232 4.054666 16.519029 16.516483 16.578848 34.855339 57.407075 57.408382 57.398285 57.409767 57.406705 57.403030 57.401569 57.385449 57.394956 57.390221 57.381293 80.072061 80.071036 80.071102 80.071320 561.913870 1.099467190342D+03 PT756.900S 2018-02-22T00:27:33.000+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 27 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H 0.024314 -0.371803 -0.065743 -0.599790 0.021364 -0.463437 0.404631 0.217093 -0.399098 -0.399166 0.090094 -0.226422 -0.226418 -0.236890 -0.280668 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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 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 -100.70401 -14.03112 -14.01234 -14.00877 -14.00647 -10.00047 -9.99421 -9.97254 -9.96402 -9.94448 -9.92825 -9.91832 -9.91819 -9.91797 -9.91782 -9.91776 -9.18290 -7.00846 -6.99544 -6.99442 -0.92726 -0.87808 -0.84209 -0.81514 -0.78708 -0.76347 -0.71663 -0.68845 -0.68565 -0.63574 -0.60327 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97478 1.01022 1.09136 0.91373 1.79315 1.79242 1.80166 0.22813 0.22816 0.22801 0.80035 0.79084 0.90267 0.78380 0.75838 0.97595 1.15912 0.83114 0.82310 0.71720 0.95001 0.99382 1.17302 0.09972 0.15978 0.46487 1.15973 0.83033 0.88547 0.74185 1.02073 1.03610 0.88143 0.03998 0.14639 0.31385 1.15922 0.83119 0.82548 0.77138 1.22513 0.91608 0.96122 0.56577 0.18569 0.20941 1.15973 0.83035 0.88720 0.72836 1.13312 0.91948 0.88689 0.24596 -0.12211 0.29901 1.17427 0.81420 0.73058 0.69853 0.82386 0.85195 0.97690 0.05412 0.09344 0.24998 1.17439 0.81396 0.75183 0.41757 0.87941 0.78715 0.91753 -0.10112 0.16421 -0.19930 1.17443 0.81409 0.77988 0.26035 0.87759 0.89885 0.77374 -0.00978 0.02697 0.19422 1.17441 0.81405 0.75368 0.54961 0.89269 0.78423 0.92883 0.10183 0.21809 0.16987 1.17441 0.81405 0.75366 0.54957 0.89316 0.78436 0.92826 0.10529 0.21839 0.16586 1.17427 0.81415 0.74754 0.32584 0.89226 0.83450 0.86802 -0.08597 0.04634 0.24285 1.17442 0.81415 0.75626 0.51836 0.88968 0.77924 0.93310 0.06091 0.20681 0.09077 1.17442 0.81415 0.75625 0.51835 0.88913 0.77920 0.93367 0.05720 0.20647 0.09484 1.17443 0.81417 0.75633 0.53433 0.90769 0.78235 0.90951 0.15993 0.22610 -0.03201 1.17448 0.81399 0.75408 0.63193 0.85881 0.85018 0.80885 0.12171 -0.00028 0.23897 1.17447 0.81423 0.78534 0.47243 0.85833 0.95435 0.74359 0.19825 0.15614 0.20434 0.51101 0.24847 0.51104 0.24858 0.47731 0.16206 0.51533 0.24599 0.51533 0.24595 0.51563 0.25491 0.51564 0.25492 0.51547 0.25256 0.51488 0.23583 0.49222 0.19732 0.49221 0.19730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.041456 -0.371781 -0.055857 -0.650575 0.031996 -0.467839 0.394359 0.209665 -0.387293 -0.387018 0.140177 -0.223701 -0.223690 -0.232822 -0.252720 -0.361474 0.240520 0.240376 0.360632 0.238681 0.238713 0.229451 0.229442 0.231970 0.249294 0.310458 0.310490 0.00000 -1.83599754e+00 8.81559872e-01 -2.94614846e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6666 2.2407 -0.0749 5.1772 -115.3982 -96.5549 -93.3917 -0.2334 -0.3835 0.0264 -13.6166 5.2267 8.3899 -0.2334 -0.3835 0.0264 -269.3692 -23.1354 -7.2431 -3.5203 11.5172 -4.4808 -46.3783 -8.2604 -2.0105 0.0139 -7272.4791 -845.1137 -337.0970 -360.4788 -48.6591 -154.2627 -0.4501 -36.9400 -0.3710 -1287.9193 -1133.0107 -207.0221 -1.9409 -12.0503 -55.2384 0 -1103.8992433 3.154E-9 3.148E-4 -10.123599,3.8859415,6.2376575,-0.1734988,-0.285125,0.0196193 C01 [X(C11H11Cl1N4)] -1.8359975 0.8815599 -0.0294615 @ -0.000002357 0.000208305 -0.000004461 0.000522236 0.000620663 0.000023356 0.000507960 0.000403346 0.000007448 0.000272572 -0.000724475 -0.000002147 -0.000383380 0.000860885 -0.000024880 -0.000367334 0.000294528 -0.000001030 -0.000287618 0.000316360 0.000009928 -0.000125684 -0.000434808 -0.000037323 0.000190211 -0.000198981 0.000091826 0.000202743 -0.000186678 -0.000087180 -0.000628601 0.001223819 0.000001214 0.000005022 0.000021388 -0.000095283 0.000006035 0.000024983 0.000092897 0.000028794 -0.000017545 0.000000064 0.000598550 -0.001193959 0.000038801 -0.000198754 -0.000709222 0.000005587 0.000041618 -0.000221078 -0.000019145 0.000017091 -0.000237047 0.000001333 -0.000357076 -0.000279299 -0.000001668 -0.000058531 0.000091712 -0.000070787 -0.000063397 0.000091311 0.000063412 0.000018796 -0.000007019 -0.000036604 0.000017188 -0.000002535 0.000037828 0.000057524 -0.000041588 0.000000968 0.000005408 -0.000043154 0.000002072 -0.000011086 0.000075651 0.000121156 -0.000007929 0.000064438 -0.000117382 223.5974999999999 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000258596 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5974999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13450.inp" -scrdir="/scratch/" chk=000258596-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258596 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001150 0.000304 0.025061 0.008709 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.828713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.4006009067 190 440 190 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5974999999999 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209603 0.000000 4.599862 2.367620 0.000000 3.176156 2.785188 3.755932 0.000000 2.726614 4.155427 2.437551 3.791320 0.000000 6.575995 1.477429 2.850233 4.257357 5.119141 0.000000 7.645539 2.461990 4.343492 4.910278 6.511588 1.520940 0.000000 4.107864 1.362996 1.381278 2.474941 2.792431 2.500882 3.764760 0.000000 8.287758 3.314937 5.199894 5.477704 7.288876 2.553280 1.418351 4.582930 0.000000 8.287197 3.313466 5.203798 5.473142 7.291810 2.553668 1.418349 4.583769 2.441971 0.000000 2.787485 2.422137 2.472617 1.438592 2.444138 3.811890 4.864482 1.448354 5.572364 5.571321 0.000000 9.423476 4.552758 6.571552 6.448910 8.618090 3.855107 2.460781 5.872260 1.413393 2.823575 6.752819 0.000000 9.422981 4.551690 6.574665 6.445019 8.620588 3.855380 2.460787 5.872924 2.823559 1.413421 6.751958 2.446718 0.000000 9.945013 5.061802 7.164177 6.883637 9.215239 4.366109 2.845278 6.423837 2.449522 2.449544 7.273778 1.414533 1.414527 0.000000 1.836239 3.653673 2.763920 2.546882 1.350820 4.901836 6.114012 2.401024 6.837926 6.838594 1.403547 8.075841 8.076411 8.631474 0.000000 3.986180 3.576282 1.356844 4.177937 1.365960 4.206164 5.692047 2.323552 6.514519 6.518807 2.741684 7.890131 7.893695 8.499683 2.294627 0.000000 6.813896 2.113960 2.800452 4.767772 5.123453 1.106374 2.178190 2.793582 2.714305 3.420701 4.152643 4.104770 4.603421 4.878078 5.085090 4.095015 0.000000 6.815267 2.113960 2.805452 4.766494 5.127137 1.106396 2.178441 2.795824 3.419915 2.716159 4.153512 4.603088 4.106326 4.878704 5.087196 4.099835 1.771531 0.000000 5.200098 1.026548 3.267986 2.309775 4.685042 2.195317 2.601648 2.025601 3.282766 3.277648 2.524010 4.323031 4.319132 4.759374 3.907844 4.348600 2.910596 2.908735 0.000000 8.078091 3.395973 5.006451 5.467035 7.016876 2.753204 2.177746 4.482420 1.097093 3.435981 5.454638 2.179080 3.920635 3.443044 6.628341 6.248175 2.508312 3.739579 3.471440 0.000000 8.077135 3.393458 5.013659 5.458991 7.022321 2.753830 2.177736 4.483978 3.435977 1.097096 5.452801 3.920653 2.179132 3.443081 6.629615 6.256126 3.741203 2.511273 3.462901 4.341712 0.000000 10.045556 5.366258 7.327871 7.100340 9.312827 4.729947 3.450942 6.632646 2.177913 3.919282 7.452826 1.095723 3.440726 2.180208 8.755933 8.612761 4.807121 5.551266 5.106038 2.507257 5.016348 0.000000 10.044749 5.364644 7.332803 7.094092 9.316923 4.730312 3.450929 6.633684 3.919264 2.177906 7.451449 3.440743 1.095721 2.180230 8.756873 8.618537 5.551977 4.809136 5.100190 5.016328 2.507275 4.347885 0.000000 10.901477 6.122554 8.255401 7.791046 10.277896 5.461947 3.941112 7.485517 3.443122 3.443138 8.277407 2.181320 2.181303 1.095839 9.651188 9.587418 5.953802 5.954473 5.753751 4.348844 4.348877 2.513196 2.513215 0.000000 4.820108 4.452854 2.091064 5.271933 2.093499 4.824127 6.343614 3.309468 7.166386 7.172067 3.835628 8.561983 8.566769 9.186134 3.276810 1.094033 4.571760 4.577383 5.309161 6.863447 6.873979 9.275638 9.283451 10.281444 0.000000 3.194373 3.449277 4.380654 1.026363 4.199682 4.882609 5.455037 3.158930 6.138692 5.786499 2.081402 7.013121 6.706382 7.270224 2.928188 4.708349 5.529938 5.249886 2.917240 6.262850 5.635336 7.720017 7.219487 8.130769 5.785488 0.000000 3.193818 3.449640 4.381398 1.026362 4.200125 4.883424 5.454129 3.159368 5.790243 6.132032 2.081644 6.708275 7.005970 7.267019 2.928372 4.709088 5.253132 5.529877 2.917118 5.644032 6.253092 7.224105 7.709947 8.127039 5.786376 1.694329 0.000000 C11H11ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5974999999999 AuxInfo=1/0/N:14,12,13,9,10,6,16,7,11,15,8,1,4,2,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2NN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s7;s4s8;s9;s10;s12s13;s1s5s11;s3s5;s6;s6;s2;s9;s10;s12;s13;s14;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2476364 0.1835181 0.1700808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6556 LenP2D= 21525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.68567632750 -1103.67329057039 0.012385757111 -1103.84928592560 -0.175995355210 -1103.87292634492 -0.023640419320 -1103.89568014664 -0.022753801718 -1103.89891331973 -0.003233173089 -1103.89917823271 -0.000264912977 -1103.89920753093 -0.000029298223 -1103.89922356858 -0.000016037648 -1103.89928379345 -0.000060224877 -1103.89928381919 -0.000000025737 -1103.89928409461 -0.000000275415 -1103.89928430111 -0.000000206505 -1103.89928432039 -0.000000019280 -1103.89928432257 -0.000000002178 -1103.89928432263 -0.000000000057 -1103.89928432263 -0.000000000003 -1103.89928432268 -0.000000000046 -1103.89928432 18 1.099467166675e+03 -4.741985950628e+03 1.463218898724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 4.45D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.59D+02 2.90D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 8.29D-01 2.12D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 2.43D-03 6.34D-03. 65 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 6.44D-07 7.69D-05. 13 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 6.27D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.02D-14 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.888 -14.069 134.504 0.017 0.107 109.432 392.233 -38.608 261.686 0.004 0.329 211.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.200S 2018-02-22T00:33:29.000+01:00 -100.70401 -14.03112 -14.01234 -14.00877 -14.00648 -10.00047 -9.99420 -9.97255 -9.96402 -9.94448 -9.92825 -9.91831 -9.91819 -9.91797 -9.91782 -9.91776 -9.18290 -7.00846 -6.99544 -6.99442 -0.92727 -0.87808 -0.84209 -0.81513 -0.78708 -0.76346 -0.71663 -0.68844 -0.68565 -0.63573 -0.60327 -0.56836 -0.55774 -0.54279 -0.50412 -0.49095 -0.47102 -0.46937 -0.45660 -0.43059 -0.42607 -0.41259 -0.40942 -0.39715 -0.38469 -0.37146 -0.37071 -0.37033 -0.33301 -0.32305 -0.31295 -0.30906 -0.29002 -0.27288 -0.25638 -0.24948 -0.24244 -0.23823 -0.23470 -0.20317 -0.20128 -0.07011 -0.05547 -0.05292 -0.04575 -0.01963 0.04943 0.06407 0.07681 0.08421 0.09462 0.09917 0.11971 0.12894 0.13273 0.13417 0.14360 0.15041 0.15690 0.15983 0.16523 0.17914 0.18388 0.21148 0.21376 0.22601 0.23963 0.24282 0.25865 0.26298 0.26337 0.27914 0.28245 0.28754 0.29223 0.30288 0.32080 0.32688 0.33104 0.33148 0.33580 0.34529 0.35050 0.35394 0.35911 0.37468 0.38207 0.38807 0.39003 0.39660 0.40871 0.41121 0.42211 0.42392 0.42576 0.46085 0.46890 0.47219 0.50948 0.51512 0.52760 0.52949 0.53298 0.55710 0.56275 0.58270 0.58624 0.60143 0.61114 0.61268 0.63194 0.64912 0.65741 0.66581 0.67392 0.69610 0.72015 0.72326 0.74206 0.74283 0.76401 0.78106 0.81855 0.84385 0.89153 0.89205 0.90375 0.90722 0.92322 0.92449 0.93706 0.96162 0.97867 1.01807 1.05403 1.07857 1.09663 1.10282 1.10366 1.13762 1.15279 1.19581 1.22374 1.29081 1.29947 1.40517 1.41561 1.46484 1.50539 1.55959 5.87651 5.90571 5.91104 8.80200 22.30373 22.32789 22.46489 22.52031 22.54076 22.54685 22.60687 22.65163 22.65467 22.68042 22.76569 31.47538 31.49209 31.51938 31.55888 217.70265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.041421 -0.371770 -0.055824 -0.650601 0.032030 -0.467877 0.394418 0.209665 -0.387300 -0.387056 0.140298 -0.223699 -0.223685 -0.232812 -0.252828 -0.361567 0.240522 0.240382 0.360611 0.238667 0.238710 0.229452 0.229441 0.231968 0.249313 0.310467 0.310495 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 Cl N N N N C C C C C C C C C C C -0.041421 -0.011160 -0.055824 -0.029639 0.032030 0.013027 0.394418 0.209665 -0.148633 -0.148346 0.140298 0.005753 0.005756 -0.000844 -0.252828 -0.112254 0.00000 1.77354203e+00 -1.00203448e+00 -1.26213058e-03 2.27888376e+02 -1.40687805e+01 1.34503622e+02 1.72120587e-02 1.07095936e-01 1.09432110e+02 -248.8591 -24.4091 -5.0453 -0.0017 0.0012 0.0017 5.2327 10.1886 22.1388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -248.8582 -24.1852 21.2661 49.2045 68.4735 137.3795 144.8723 201.3912 208.9554 233.6034 296.1277 315.0472 331.4885 364.0259 403.8290 482.2150 503.8956 518.2863 546.4040 594.4799 614.7797 617.6835 654.0622 676.1401 704.1756 721.5290 758.3782 761.3053 783.9687 828.2859 855.9959 903.4126 935.4905 936.3681 943.8731 978.5756 990.3920 997.7674 1026.6343 1069.7854 1087.0658 1117.4182 1155.6516 1157.5184 1173.4565 1187.5511 1206.7557 1218.9835 1277.3182 1317.4899 1324.9846 1333.7814 1377.4408 1383.4313 1387.7124 1439.0325 1451.5296 1483.3329 1488.2573 1538.5774 1559.5533 1594.3911 1615.9089 1635.2880 2989.5233 3036.2070 3120.3561 3121.3756 3134.8082 3147.7786 3164.3220 3165.9759 3443.6775 3487.6850 3553.7619 1.0464 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