Gaussian 09 GINC-KIMIK2066 CBGUSER 000035163 EM64L-G09RevD.01 8-May-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 209.59079999999994 0 1 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23224.inp" -scrdir="/scratch/" chk=000035163.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035163 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 7 7 8 8 9 10 11 11 12 12 14 14 14 15 15 15 13 6 9 6 10 9 10 6 7 8 11 16 12 17 14 15 13 18 13 19 20 21 22 23 24 25 1.721 1.3395 1.3428 1.3393 1.3429 1.3428 1.3426 1.4469 1.3947 1.395 1.3949 1.0874 1.3949 1.0874 1.4908 1.4909 1.3948 1.0871 1.3949 1.087 1.0946 1.094 1.0944 1.094 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 6 7 2 2 3 5 5 11 5 5 12 2 2 4 3 3 4 7 7 13 8 8 13 1 1 11 9 9 9 20 20 21 10 10 10 23 23 24 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 10 7 8 8 3 5 5 11 16 16 12 17 17 4 14 14 4 15 15 13 18 18 13 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 113.0772 113.0782 113.3725 120.0 119.9984 120.0016 127.2097 116.3893 116.401 119.9967 121.7679 118.2328 120.0001 121.7607 118.2363 126.6279 116.7095 116.6626 126.6344 116.7168 116.6487 120.0063 119.21 120.7836 119.9945 119.2209 120.7844 120.0088 119.9904 120.0008 111.0092 109.7439 110.585 108.6191 108.059 108.7616 109.8415 111.2644 110.2307 108.4629 108.8093 108.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 10 10 6 6 10 10 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 2 2 2 4 4 4 3 3 3 4 4 4 7 7 18 18 8 8 19 19 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 9 9 6 6 10 10 9 9 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 3 5 4 14 2 5 4 15 2 14 3 15 2 3 2 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 20 21 22 20 21 22 23 24 25 23 24 25 1 12 1 12 1 11 1 11 0.0185 179.9607 -0.0293 -179.9763 -0.0111 -179.9534 0.0129 179.9503 0.0309 179.978 -0.0219 -179.9593 30.0071 -150.0442 -149.9519 29.9968 -179.9553 0.6459 0.0037 -179.3952 179.9596 0.5851 0.0007 -179.3738 -0.0044 -179.8792 179.4155 -0.4593 -0.0044 -179.8559 179.392 -0.4596 -22.4829 97.5975 -142.4139 157.5646 -82.355 37.6336 -109.8862 10.2264 130.2271 70.0576 -169.8298 -49.8291 179.9558 0.0007 -0.1714 179.8735 -179.9514 0.0037 -0.1022 179.8529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5858 LenP2D= 19666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.67D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00871 0.00888 0.01621 0.01943 0.02028 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02177 0.02203 0.02440 0.02451 0.02489 0.03608 0.07201 0.07378 0.07571 0.07578 0.13343 0.15998 0.16000 0.16000 0.16000 0.16000 0.16014 0.16049 0.16242 0.16509 0.18844 0.22000 0.23376 0.24996 0.25000 0.25000 0.25000 0.25006 0.25042 0.25205 0.27227 0.28934 0.33365 0.34284 0.34294 0.34320 0.34349 0.34376 0.34406 0.34552 0.35119 0.35143 0.35157 0.35482 0.40456 0.42295 0.42684 0.46484 0.46489 0.46775 0.47546 0.51907 0.52268 0.56589 0.56796 0.57234 0.59737 RFO step: Lambda=-4.92718635D-07. 1 2 3 0.00112945 0.00000105 0.00000000 0.00000069 0.00000037 0.00000037 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 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 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 3.44457 2.59836 2.58655 2.60117 2.58417 2.59313 2.59599 2.79834 2.68509 2.68504 2.66251 2.06679 2.66257 2.06675 2.84190 2.84183 2.66482 2.06636 2.66475 2.06635 2.07943 2.09145 2.08210 2.08966 2.07817 2.08508 2.02470 2.02422 2.02086 2.09879 2.09887 2.08552 2.16044 2.06194 2.06080 2.10374 2.07041 2.10904 2.10374 2.07039 2.10905 2.16793 2.06158 2.05358 2.16822 2.06552 2.04944 2.07069 2.11110 2.10140 2.07068 2.11106 2.10144 2.07558 2.07560 2.13200 1.92828 1.91582 1.92640 1.88804 1.93270 1.87131 1.91854 1.92742 1.92453 1.90366 1.86376 1.92480 -0.00400 3.14139 0.00313 -3.12365 0.00419 -3.14119 -0.00353 3.13242 -0.00252 3.12432 0.00274 -3.13326 -0.00234 -3.14036 3.13973 0.00171 -3.14110 0.00072 0.00002 -3.14134 3.14139 0.00000 0.00027 -3.14112 -0.00028 3.14126 3.14108 -0.00056 -0.00030 3.14116 3.14108 -0.00064 -0.37511 1.70559 -2.51862 2.78031 -1.42217 0.63681 -1.94272 0.15854 2.29021 1.19362 -2.98830 -0.85664 -3.14138 0.00025 0.00026 -3.14129 -3.14152 0.00003 0.00020 -3.14143 -0.00033 0.00010 0.00007 0.00010 0.00006 0.00009 0.00010 0.00000 0.00003 0.00003 -0.00005 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00009 -0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00084 -0.00005 -0.00003 -0.00006 -0.00002 -0.00002 -0.00003 0.00009 -0.00006 -0.00006 0.00005 0.00001 0.00005 0.00001 0.00004 0.00004 0.00010 0.00004 0.00010 0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00004 0.00000 0.00007 0.00007 0.00013 0.00004 0.00004 -0.00009 -0.00003 0.00002 0.00002 0.00001 0.00031 -0.00032 0.00001 0.00031 -0.00032 -0.00012 0.00007 0.00006 -0.00012 0.00009 0.00003 0.00024 -0.00024 0.00000 0.00024 -0.00024 0.00000 0.00021 0.00021 -0.00042 -0.00001 0.00005 0.00001 0.00007 -0.00028 0.00017 0.00004 0.00000 0.00001 -0.00005 0.00021 -0.00021 -0.00009 -0.00007 0.00014 0.00013 -0.00003 -0.00005 0.00012 0.00018 -0.00006 -0.00004 -0.00008 -0.00014 0.00148 0.00150 0.00148 0.00149 0.00006 0.00021 0.00007 0.00022 0.00007 0.00023 0.00006 0.00022 -0.00013 -0.00025 -0.00029 -0.00041 -0.00013 -0.00024 -0.00029 -0.00040 -0.00015 -0.00004 0.00021 -0.00016 -0.00005 0.00020 -0.00003 -0.00006 -0.00032 0.00002 -0.00001 -0.00027 0.00006 0.00006 0.00018 0.00018 0.00007 0.00007 0.00018 0.00018 -0.00103 0.00016 0.00014 0.00016 0.00011 0.00013 0.00017 -0.00006 0.00004 0.00004 -0.00014 -0.00006 -0.00014 -0.00006 -0.00005 -0.00005 0.00009 0.00004 0.00009 0.00004 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00001 -0.00014 -0.00014 -0.00020 0.00009 0.00009 -0.00018 0.00011 -0.00006 -0.00005 0.00007 -0.00019 0.00012 0.00007 -0.00019 0.00012 0.00019 -0.00016 -0.00004 0.00019 -0.00016 -0.00003 0.00018 -0.00007 -0.00011 0.00018 -0.00007 -0.00011 0.00016 0.00016 -0.00033 -0.00001 0.00004 -0.00015 -0.00008 0.00037 -0.00017 0.00017 -0.00003 -0.00027 0.00019 -0.00026 0.00021 0.00054 -0.00086 -0.00059 0.00077 -0.00078 0.00061 0.00111 -0.00123 0.00087 -0.00048 -0.00115 0.00117 -0.00023 -0.00154 -0.00017 -0.00148 -0.00025 -0.00030 -0.00031 -0.00036 -0.00015 -0.00039 -0.00009 -0.00033 0.00046 0.00051 0.00051 0.00056 0.00034 0.00038 0.00058 0.00062 -0.00032 -0.00040 -0.00067 0.00094 0.00086 0.00059 -0.00093 -0.00061 -0.00055 -0.00311 -0.00278 -0.00273 -0.00020 -0.00021 -0.00025 -0.00026 -0.00020 -0.00019 -0.00024 -0.00023 -0.00186 0.00011 0.00011 0.00010 0.00009 0.00011 0.00013 0.00003 -0.00002 -0.00002 -0.00009 -0.00005 -0.00009 -0.00005 0.00000 -0.00001 0.00019 0.00008 0.00019 0.00008 0.00004 0.00000 -0.00003 -0.00002 0.00004 -0.00001 -0.00007 -0.00007 -0.00007 0.00013 0.00014 -0.00027 0.00008 -0.00005 -0.00003 0.00009 0.00012 -0.00021 0.00009 0.00012 -0.00021 0.00006 -0.00009 0.00001 0.00007 -0.00008 0.00000 0.00042 -0.00031 -0.00011 0.00042 -0.00031 -0.00011 0.00038 0.00037 -0.00075 -0.00002 0.00009 -0.00013 -0.00001 0.00008 0.00000 0.00021 -0.00003 -0.00026 0.00014 -0.00005 -0.00001 0.00044 -0.00093 -0.00045 0.00089 -0.00081 0.00056 0.00123 -0.00105 0.00081 -0.00052 -0.00123 0.00103 0.00126 -0.00004 0.00131 0.00001 -0.00019 -0.00008 -0.00024 -0.00013 -0.00008 -0.00016 -0.00003 -0.00011 0.00033 0.00027 0.00022 0.00016 0.00021 0.00014 0.00029 0.00021 -0.00047 -0.00045 -0.00047 0.00078 0.00080 0.00078 -0.00096 -0.00067 -0.00087 -0.00308 -0.00280 -0.00300 -0.00014 -0.00015 -0.00008 -0.00008 -0.00013 -0.00012 -0.00006 -0.00005 3.44271 2.59846 2.58666 2.60127 2.58426 2.59324 2.59612 2.79837 2.68507 2.68503 2.66242 2.06674 2.66248 2.06669 2.84190 2.84182 2.66501 2.06643 2.66494 2.06643 2.07947 2.09145 2.08208 2.08964 2.07821 2.08507 2.02463 2.02415 2.02079 2.09892 2.09901 2.08525 2.16052 2.06190 2.06077 2.10383 2.07053 2.10883 2.10383 2.07051 2.10884 2.16799 2.06149 2.05360 2.16828 2.06544 2.04943 2.07111 2.11078 2.10129 2.07110 2.11075 2.10133 2.07595 2.07598 2.13126 1.92826 1.91591 1.92627 1.88802 1.93279 1.87132 1.91875 1.92739 1.92427 1.90380 1.86371 1.92480 -0.00356 3.14046 0.00268 -3.12276 0.00338 -3.14063 -0.00230 3.13137 -0.00171 3.12379 0.00151 -3.13223 -0.00108 -3.14040 3.14104 0.00172 -3.14129 0.00064 -0.00022 -3.14148 3.14130 -0.00016 0.00023 -3.14123 0.00005 3.14153 3.14130 -0.00040 -0.00008 3.14130 3.14138 -0.00043 -0.37559 1.70515 -2.51908 2.78109 -1.42136 0.63759 -1.94368 0.15787 2.28933 1.19054 -2.99110 -0.85963 -3.14152 0.00010 0.00019 -3.14138 3.14153 -0.00009 0.00015 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000042 0.003486 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.729345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 5 5 5 7 7 8 8 9 10 11 11 12 12 14 14 14 15 15 15 13 6 9 6 10 9 10 6 7 8 11 16 12 17 14 15 13 18 13 19 20 21 22 23 24 25 1.8228 1.375 1.3687 1.3765 1.3675 1.3722 1.3737 1.4808 1.4209 1.4209 1.4089 1.0937 1.409 1.0937 1.5039 1.5038 1.4102 1.0935 1.4101 1.0935 1.1004 1.1067 1.1018 1.1058 1.0997 1.1034 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 6 6 7 2 2 3 5 5 11 5 5 12 2 2 4 3 3 4 7 7 13 8 8 13 1 1 11 9 9 9 20 20 21 10 10 10 23 23 24 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 10 7 8 8 3 5 5 11 16 16 12 17 17 4 14 14 4 15 15 13 18 18 13 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 116.0066 115.9792 115.7865 120.252 120.2566 119.4914 123.7841 118.1406 118.0749 120.5353 118.6258 120.8389 120.5356 118.6247 120.8397 124.2133 118.1198 117.6617 124.2297 118.3455 117.4241 118.6416 120.957 120.4013 118.6412 120.9551 120.4037 118.9218 118.9234 122.1549 110.4824 109.7683 110.3748 108.1765 110.7358 107.2183 109.9244 110.4331 110.2674 109.0719 106.7855 110.2831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 6 6 10 10 6 6 10 10 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 2 2 2 4 4 4 3 3 3 4 4 4 7 7 18 18 8 8 19 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 9 9 6 6 10 10 9 9 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 3 5 4 14 2 5 4 15 2 14 3 15 2 3 2 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 20 21 22 20 21 22 23 24 25 23 24 25 1 12 1 12 1 11 1 -0.2291 179.9881 0.1792 -178.9719 0.2399 -179.9772 -0.2022 179.4746 -0.1444 179.0102 0.1568 -179.5227 -0.1339 -179.9293 179.8934 0.098 -179.9716 0.0414 0.0013 -179.9857 179.9883 0.0002 0.0154 -179.9727 -0.0158 179.9812 179.9709 -0.0321 -0.0169 179.9755 179.9709 -0.0367 -21.4925 97.7232 -144.306 159.3002 -81.4842 36.4866 -111.3097 9.0839 131.2193 68.3893 -171.2172 -49.0818 -179.9878 0.0144 0.0152 -179.9827 180.0041 0.0019 0.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.59079999999994 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.661595 0.000000 6.662361 2.399564 0.000000 8.631100 2.399576 2.399496 0.000000 4.510702 2.368680 2.368691 4.120401 0.000000 5.957601 1.339500 1.339334 2.673501 1.446900 0.000000 4.000159 2.809635 3.593780 4.967069 1.394692 2.461030 0.000000 3.999957 3.593741 2.809862 4.966791 1.394975 2.461253 2.415942 0.000000 7.972691 1.342833 2.681105 1.342816 3.564174 2.237757 4.125502 4.659869 0.000000 7.973313 2.681068 1.342869 1.342614 3.564192 2.237661 4.660051 4.125504 2.244148 0.000000 2.703391 4.181101 4.743966 6.329129 2.415818 3.739551 1.394900 2.789594 5.508844 5.919967 0.000000 2.703202 4.743749 4.181608 6.328957 2.416104 3.739777 2.789807 1.394900 5.919679 5.509109 2.415903 0.000000 1.721001 4.978532 4.979015 6.910100 2.789701 4.236600 2.416012 2.415929 6.273618 6.273997 1.394782 1.394852 0.000000 8.969627 2.413543 4.171889 2.412923 4.782210 3.607677 5.052407 5.968241 1.490784 3.612719 6.397985 7.143385 7.326935 0.000000 8.971022 4.171931 2.413737 2.412643 4.782414 3.607691 5.968893 5.052393 3.612728 1.490864 7.144280 6.398458 7.327832 4.825535 0.000000 4.839529 2.567911 3.946198 4.818130 2.173565 2.710635 1.087365 3.412935 3.803897 4.781932 2.136150 3.876767 3.389131 4.481283 6.175838 0.000000 4.839375 3.946053 2.567848 4.817336 2.173749 2.710756 3.412848 1.087368 4.781483 3.803458 3.876559 2.136191 3.389123 6.174818 4.480497 4.331879 0.000000 2.866407 4.834593 5.686522 7.079970 3.395605 4.605820 2.146536 3.876632 6.147338 6.795076 1.087113 3.406303 2.163167 6.859310 8.067237 2.439836 4.963661 0.000000 2.866033 5.686187 4.835214 7.079623 3.395870 4.606063 3.876733 2.146562 6.794617 6.147617 3.406192 1.087001 2.163145 8.065979 6.859762 4.963757 2.440024 4.313432 0.000000 8.651173 2.530198 4.677630 3.306050 4.781146 3.847319 4.741230 6.075808 2.142552 4.366500 6.012864 7.112758 7.085875 1.094562 5.685546 3.994016 6.464017 6.317125 8.103678 0.000000 9.385134 2.982699 4.656380 2.870090 5.270580 4.129231 5.618209 6.343681 2.126275 4.059287 6.914663 7.516079 7.763723 1.093959 5.187086 5.137127 6.469856 7.403259 8.383493 1.777476 0.000000 9.837837 3.253097 4.670432 2.585283 5.577741 4.320236 5.866543 6.761216 2.137184 3.882066 7.233550 7.976370 8.180853 1.094442 4.876663 5.249822 6.912996 7.675669 8.892772 1.771603 1.778964 0.000000 9.529560 4.657765 3.068939 2.780255 5.367262 4.187935 6.611913 5.537971 4.001074 2.127628 7.777582 6.887905 7.896448 5.087942 1.094032 6.849283 4.850918 8.729748 7.274328 6.043643 5.225731 5.166870 0.000000 8.613016 4.681781 2.505772 3.330170 4.755761 3.834109 5.999286 4.773448 4.385378 2.145753 7.038181 6.027507 7.050248 5.714051 1.094521 6.357150 4.099261 8.005111 6.365520 6.487807 6.121267 5.830808 1.775759 0.000000 9.739809 4.664930 3.193719 2.648177 5.509715 4.276647 6.574618 5.918839 3.919371 2.132742 7.795622 7.251148 8.090019 4.944500 1.094332 6.647009 5.437306 8.652779 7.762666 5.815373 5.404091 4.753656 1.779465 1.772706 0.000000 1.4496757 0.2395896 0.2091049 -9.98958 -9.98693 -9.96849 -9.92079 -9.91950 -9.91948 -9.91785 -9.91779 -9.89350 -9.89340 -9.19471 -7.01997 -7.00675 -7.00593 -0.97780 -0.85997 -0.85755 -0.83732 -0.78361 -0.70386 -0.70323 -0.69554 -0.67539 -0.60938 -0.58077 -0.56208 -0.54329 -0.52267 -0.48743 -0.44572 -0.43994 -0.42880 -0.41416 -0.39290 -0.39245 -0.39134 -0.37753 -0.36572 -0.36001 -0.35562 -0.34374 -0.33118 -0.32722 -0.31553 -0.31319 -0.28964 -0.28889 -0.27712 -0.24553 -0.22734 -0.22288 -0.22059 -0.09828 -0.08053 -0.04933 -0.02832 0.01979 0.05478 0.09705 0.09735 0.10263 0.10327 0.12157 0.14287 0.15201 0.15347 0.15514 0.15957 0.17103 0.17341 0.17934 0.18292 0.18604 0.20712 0.21369 0.22279 0.23765 0.23922 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97436 1.00987 1.08840 0.92258 1.78311 1.80350 1.80236 0.22823 0.22692 0.22747 0.68121 0.93682 0.91730 0.51970 0.95059 0.95691 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0.93609 0.89100 0.93510 0.19775 0.17007 0.21431 1.17414 0.81426 0.72882 0.69063 0.93727 0.89101 0.93396 0.20099 0.17189 0.21192 0.51459 0.21602 0.51458 0.21577 0.51589 0.22746 0.51593 0.22729 0.50995 0.24425 0.50846 0.24408 0.50907 0.24598 0.50846 0.24610 0.51029 0.23906 0.50866 0.24672 -1.3454 -0.0034 0.0602 1.3467 -98.5160 -86.6258 -93.3146 -0.0044 -0.1795 3.7416 -5.6972 6.1930 -0.4958 -0.0044 -0.1795 3.7416 -114.8619 -0.0116 1.1768 -36.8400 0.0895 -0.3788 -38.1245 -0.0507 -0.0918 10.1875 -5604.9398 -975.9323 -162.5287 0.2276 7.6777 -0.1211 17.6769 -4.4782 -4.9117 -941.5754 -900.4199 -188.9145 14.0710 -2.7621 -0.0230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.866767 0.000000 6.866522 2.426965 0.000000 8.855487 2.422522 2.422930 0.000000 4.629602 2.450311 2.450728 4.225885 0.000000 6.110418 1.374991 1.376478 2.745070 1.480816 0.000000 4.101640 2.845201 3.748851 5.092170 1.420888 2.516310 0.000000 4.101656 3.748051 2.844586 5.091649 1.420863 2.516347 2.454698 0.000000 8.209261 1.368742 2.741918 1.372224 3.684943 2.326903 4.213470 4.843146 0.000000 8.207850 2.741452 1.367483 1.373737 3.684077 2.326752 4.842933 4.211594 2.325993 0.000000 2.792368 4.254138 4.907981 6.469732 2.457290 3.811019 1.408937 2.836301 5.622347 6.110521 0.000000 2.792358 4.907568 4.253558 6.469352 2.457302 3.811075 2.836313 1.408972 6.111139 5.620512 2.468525 0.000000 1.822789 5.082828 5.082697 7.032698 2.806813 4.287629 2.424534 2.424523 6.410009 6.408709 1.410164 1.410124 0.000000 9.218739 2.464834 4.245675 2.461853 4.914978 3.707924 5.121312 6.189299 1.503870 3.703661 6.496322 7.372264 7.477933 0.000000 9.221233 4.245219 2.466635 2.460008 4.917269 3.710037 6.191489 5.123787 3.701367 1.503833 7.374551 6.498849 7.480376 4.921376 0.000000 4.974180 2.470344 4.075136 4.882616 2.168901 2.709765 1.093701 3.437789 3.782827 4.936414 2.182007 3.929799 3.425893 4.415364 6.388667 0.000000 4.974188 4.073852 2.469034 4.881648 2.168846 2.709807 3.437762 1.093676 4.935867 3.780315 3.929762 2.182026 3.425860 6.386695 4.417843 4.327273 0.000000 2.918874 4.907208 5.885194 7.243090 3.453439 4.697225 2.183063 3.929674 6.262239 7.022554 1.093469 3.454322 2.178274 6.943286 8.345686 2.532073 5.023196 0.000000 2.918915 5.884584 4.906241 7.242447 3.453430 4.697269 3.929683 2.183070 7.022845 6.259983 3.454341 1.093465 2.178260 8.343445 6.945776 5.023230 2.532074 4.349454 0.000000 8.885789 2.573995 4.750150 3.356220 4.899045 3.933267 4.811094 6.265791 2.151881 4.461709 6.109249 7.316237 7.225194 1.100386 5.789147 3.948700 6.633127 6.409151 8.344335 0.000000 9.638163 3.040896 4.726991 2.917790 5.404746 4.229534 5.580562 6.662104 2.147644 4.143364 6.926913 7.829359 7.918610 1.106747 5.271826 4.859977 6.852714 7.340805 8.794958 1.787608 0.000000 10.104151 3.311094 4.745407 2.626529 5.723697 4.430859 6.028888 6.930059 2.151597 3.963464 7.410233 8.164290 8.347433 1.101802 4.961122 5.359979 7.022614 7.880207 9.098849 1.812001 1.777859 0.000000 9.801065 4.731819 3.136749 2.819738 5.516717 4.300101 6.755526 5.739016 4.079617 2.148883 7.946140 7.097177 8.068800 5.164120 1.105800 6.911695 5.037896 8.900540 7.531092 6.126412 5.288823 5.221362 0.000000 8.847444 4.748774 2.549024 3.374208 4.873004 3.918280 6.245393 4.770893 4.473296 2.150727 7.289901 6.066953 7.189623 5.811511 1.099722 6.621532 3.899983 8.321194 6.360844 6.593987 6.204298 5.923896 1.796356 0.000000 10.004446 4.740800 3.254125 2.692394 5.656205 4.388722 6.873353 5.933955 4.001901 2.151400 8.093046 7.307421 8.255999 5.035477 1.103378 6.987083 5.254632 9.034280 7.765231 5.920909 5.482078 4.834770 1.773400 1.807791 0.000000 1.3976166 0.2289779 0.1972318 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5816 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.08D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.32155730987 -1048.39416784477 -0.072610534894 -1048.58258496197 -0.188417117202 -1048.58216417490 0.000420787067 -1048.60342155101 -0.021257376105 -1048.60478001624 -0.001358465236 -1048.60491357345 -0.000133557203 -1048.60492040047 -0.000006827027 -1048.60492194505 -0.000001544576 -1048.60496227045 -0.000040325398 -1048.60496252914 -0.000000258697 -1048.60496249390 0.000000035249 -1048.60496255276 -0.000000058865 -1048.60496255557 -0.000000002806 -1048.60496255572 -0.000000000149 -1048.60496255575 -0.000000000033 -1048.60496255576 -0.000000000009 -1048.60496256 17 1.045719864350e+03 -4.436330232266e+03 1.355069749048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.29307708e-01 -1.35221156e-03 2.36925970e-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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.044823177 -0.000018546 0.000024532 -0.002165472 -0.013725853 -0.000318000 -0.002494744 0.013934158 -0.000425161 -0.011733557 -0.000132659 0.000440188 -0.001378557 0.000122769 -0.000094722 0.037793861 -0.000489866 0.001344987 0.007745681 -0.012216888 -0.004016171 0.007591045 0.012088792 0.003974421 -0.020344113 -0.040279287 0.002179139 -0.018549302 0.041269226 -0.004835065 0.002746572 -0.012029337 -0.005508971 0.002644533 0.011897093 0.005453794 -0.027918069 0.000035772 0.000016066 -0.001636077 -0.007225735 -0.005662225 0.000378200 0.007050940 -0.004720601 -0.006007773 -0.001574687 0.000675406 -0.006008171 0.001604312 -0.000703494 0.004394189 -0.003084087 -0.001660503 0.004415476 0.003145827 0.001694369 0.004495981 -0.002809308 0.001546169 -0.003732630 -0.001932965 0.006688428 -0.006364540 0.001827097 -0.000012047 -0.005906864 0.001652136 0.004943835 0.004226690 0.001943927 0.000419164 -0.007015534 -0.001052830 -0.001443537 0.044823177 0.011687124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.62585962192 -1048.62589965806 -0.000040036149 -1048.62589687923 0.000002778832 -1048.62590070780 -0.000003828567 -1048.62587025998 0.000030447819 -1048.62587045704 -0.000000197054 -1048.62587034671 0.000000110328 -1048.62587058481 -0.000000238100 -1048.62587059210 -0.000000007295 -1048.62587059221 -0.000000000109 -1048.62587059231 -0.000000000094 -1048.62587059228 0.000000000023 -1048.62587059 12 1.044545554898e+03 -4.392824119382e+03 1.334080266202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710413 -14.019071 -14.018904 -14.015421 -9.998392 -9.996481 -9.996439 -9.979813 -9.934325 -9.929636 -9.929616 -9.925841 -9.925819 -9.901980 -9.901971 -9.189417 -7.015112 -7.001611 -7.001020 -0.952106 -0.841061 -0.839846 -0.817428 -0.770473 -0.701310 -0.698090 -0.691619 -0.673777 -0.607269 -0.580061 -0.558921 -0.541870 -0.510786 -0.485227 -0.434336 -0.428745 -0.426432 -0.416265 -0.396158 -0.390659 -0.387326 -0.372621 -0.371333 -0.360243 -0.352235 -0.349079 -0.335976 -0.325516 -0.313273 -0.310774 -0.284659 -0.282145 -0.275395 -0.247866 -0.227490 -0.218764 -0.218582 -0.108540 -0.086261 -0.055110 -0.033409 -0.020304 0.041394 0.094864 0.095854 0.099166 0.100803 0.121105 0.135081 0.142111 0.144229 0.147978 0.150841 0.164425 0.168798 0.172811 0.174632 0.180493 0.197070 0.202309 0.225890 0.228864 0.234453 0.240932 0.253942 0.256285 0.260162 0.274101 0.275909 0.286960 0.294995 0.312481 0.317824 0.318934 0.324352 0.329220 0.346875 0.353916 0.361363 0.364685 0.372762 0.381157 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1.638502 1.631700 1.269925 1.716214 1.068306 1.436057 1.304452 1.184601 1.508596 0.983975 1.031638 1.398160 1.269595 1.172312 1.231819 1.753596 1.394106 2.032147 1.494991 1.490685 1.776485 2.378640 1.146720 1.694434 1.963216 1.956524 1.698769 1.751117 1.450923 1.711262 2.678599 2.047674 1.093038 1.159892 1.303877 1.893620 0.993032 1.638318 1.329344 1.499630 1.378422 1.053567 1.387044 1.102094 1.110101 1.140333 1.390744 1.085051 2.029498 1.989961 1.261747 1.205817 1.037076 1.593266 1.304493 1.281352 1.750659 1.407710 2.083467 1.719206 1.594877 1.333082 1.551042 1.432705 2.244861 1.994748 1.931415 2.068564 1.134362 1.529785 2.212590 1.552455 2.353637 1.580794 2.608910 2.367940 1.379296 2.430900 2.238650 1.545416 3.594668 1.803415 1.927231 2.766454 3.341541 2.386248 2.175518 2.130849 2.235647 2.674677 2.113422 2.654775 3.326303 3.161361 2.211305 2.187680 2.338051 2.335742 2.366451 2.416314 2.771403 2.499782 2.676967 2.756383 2.822924 3.070414 2.525851 2.908348 2.908330 3.013372 2.481524 2.797343 2.990062 2.535063 2.565750 3.526238 2.649423 2.662422 3.123710 2.560249 2.776049 2.692631 2.599641 3.733065 2.755477 4.101696 3.000077 4.194348 16.519017 16.514526 16.581222 34.861386 57.408023 57.407911 57.408973 57.410535 57.407427 57.401127 57.388327 57.386743 57.393892 57.397327 57.382094 80.075242 80.069870 80.069312 561.923668 1.044545554898D+03 PT1113.300S Mon May 8 11:56:25 2017 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 Cl N N N C C C C C C C C C C C H H H H H H H H H H 0.002803 -0.011649 -0.014277 0.018769 0.333629 -0.071034 -0.350714 -0.351669 0.002667 0.001087 -0.209118 -0.208938 -0.166103 -0.751945 -0.754897 0.269384 0.269650 0.256653 0.256782 0.245806 0.247461 0.244948 0.245434 0.250654 0.244618 0.00000 -9.99648 -9.99644 -9.97981 -9.93433 -9.92964 -9.92962 -9.92584 -9.92582 -9.90198 -9.90197 -9.18942 -7.01511 -7.00161 -7.00102 -0.95211 -0.84106 -0.83985 -0.81743 -0.77047 -0.70131 -0.69809 -0.69162 -0.67378 -0.60727 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71041 -14.01907 -14.01890 -14.01542 -9.99839 -9.99648 -9.99644 -9.97981 -9.93433 -9.92964 -9.92962 -9.92584 -9.92582 -9.90198 -9.90197 -9.18942 -7.01511 -7.00161 -7.00102 -0.95211 -0.84106 -0.83985 -0.81743 -0.77047 -0.70131 -0.69809 -0.69162 -0.67378 -0.60727 -0.58006 -0.55892 -0.54187 -0.51079 -0.48523 -0.43434 -0.42874 -0.42643 -0.41627 -0.39616 -0.39066 -0.38733 -0.37262 -0.37133 -0.36024 -0.35223 -0.34908 -0.33598 -0.32552 -0.31327 -0.31077 -0.28466 -0.28214 -0.27539 -0.24787 -0.22749 -0.21876 -0.21858 -0.10854 -0.08626 -0.05511 -0.03341 -0.02030 0.04139 0.09486 0.09585 0.09917 0.10080 0.12111 0.13508 0.14211 0.14423 0.14798 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22402 0.97465 1.01030 1.08890 0.92842 1.78182 1.80346 1.80220 0.22889 0.22717 0.22789 0.65731 0.93327 0.91044 0.56251 0.96762 0.97614 1.15977 0.83023 0.88997 0.74830 0.98253 1.09303 0.85123 -0.00294 0.21335 0.29321 1.15977 0.83022 0.89058 0.74690 0.98285 1.09263 0.85033 0.00120 0.21151 0.29438 1.15980 0.83024 0.89314 0.75312 1.14914 0.92335 0.84877 0.30037 -0.11697 0.28855 1.17434 0.81382 0.75329 0.47900 0.89523 0.92680 0.79079 -0.09487 -0.27344 0.22470 1.17447 0.81391 0.78383 0.35897 0.93918 0.85788 0.73579 -0.03805 0.20886 0.21263 1.17440 0.81397 0.75632 0.56309 0.92388 0.95033 0.72994 0.04378 0.16578 0.21921 1.17440 0.81397 0.75634 0.56302 0.92386 0.95039 0.72986 0.04333 0.16616 0.21923 1.17453 0.81408 0.78973 0.32861 0.87574 0.92023 0.71226 0.13495 0.00868 0.20250 1.17453 0.81408 0.78969 0.32973 0.87608 0.91960 0.71212 0.13881 0.00643 0.20271 1.17437 0.81407 0.75209 0.52905 0.92290 0.92552 0.77104 0.01695 0.07499 0.23325 1.17437 0.81407 0.75209 0.52893 0.92290 0.92551 0.77106 0.01699 0.07484 0.23327 1.17454 0.81395 0.75579 0.63631 0.75010 0.96008 0.81022 -0.04038 -0.01046 0.24888 1.17417 0.81429 0.72735 0.70756 0.93132 0.88250 0.93100 0.19651 0.16679 0.21430 1.17417 0.81429 0.72732 0.70754 0.93133 0.88195 0.93147 0.19714 0.16855 0.21194 0.50935 0.20657 0.50935 0.20644 0.51120 0.23017 0.51120 0.23017 0.50675 0.24748 0.50308 0.25212 0.50532 0.24823 0.50337 0.25187 0.50737 0.24558 0.50438 0.25033 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 Cl N N N C C C C C C C C C C C H H H H H H H H H H -0.048847 -0.058674 -0.060382 -0.029504 0.310353 -0.047458 -0.340692 -0.340574 0.038688 0.036218 -0.214232 -0.214019 -0.099047 -0.745794 -0.745707 0.284080 0.284210 0.258623 0.258630 0.245769 0.244807 0.246455 0.244754 0.247054 0.245291 0.00000 -6.66711650e-01 -7.12599694e-03 4.34366632e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6946 -0.0181 0.1104 1.6983 -99.7664 -84.1280 -95.8726 -0.0025 -0.3966 0.1275 -6.5107 9.1277 -2.6170 -0.0025 -0.3966 0.1275 -144.3197 -0.3686 2.1069 -38.4057 0.3896 0.7574 -43.8129 -0.2484 0.6680 0.5791 -5972.2883 -1033.7515 -113.5891 -1.7216 0.5666 2.0996 -6.8368 -8.5326 -9.9896 -972.2605 -960.8726 -206.5934 -1.5148 -5.1827 -0.0531 0 -1048.6258706 4.417E-9 8.812E-5 -4.8405736,6.7862202,-1.9456467,-0.0018315,-0.2948456,0.0947605 C01 [X(C11H10Cl1N3)] -0.6667116 -0.007126 0.0434367 @ -0.000333468 -0.000000165 -0.000000432 0.000042591 -0.000134513 0.000040398 0.000027168 0.000133298 0.000041859 -0.000132890 -0.000013546 0.000085145 -0.000098724 -0.000003509 0.000014979 0.000056330 0.000001921 -0.000065543 0.000105693 -0.000046320 -0.000003211 0.000105084 0.000048456 0.000019505 -0.000028067 -0.000021810 -0.000072947 -0.000006868 0.000039142 -0.000135188 -0.000151114 0.000023631 0.000009080 -0.000149581 -0.000023679 -0.000014077 0.000519845 0.000000330 0.000002778 0.000016262 -0.000015335 -0.000032713 0.000049223 0.000033938 0.000051894 -0.000007708 0.000020717 0.000017619 -0.000006729 -0.000021333 -0.000019776 0.000008377 -0.000014073 -0.000018539 0.000008967 0.000013921 0.000017453 0.000019238 -0.000003199 0.000022803 -0.000015901 -0.000011325 0.000013762 0.000000516 0.000025908 0.000026769 -0.000043063 -0.000005500 -0.000012864 0.000015998 -0.000005180 0.000010716 -0.000001181 -0.000021776 0.000000528 209.59079999999994 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035163 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21341.inp" -scrdir="/scratch/" chk=000035163-Freq.chk nprocshared=8 mem=31GB #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 000035163 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000521 0.000088 0.157583 0.034575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.473630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.5724462897 178 412 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 209.59079999999994 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.866767 0.000000 6.866522 2.426965 0.000000 8.855487 2.422522 2.422930 0.000000 4.629602 2.450311 2.450728 4.225885 0.000000 6.110418 1.374991 1.376478 2.745070 1.480816 0.000000 4.101640 2.845201 3.748851 5.092170 1.420887 2.516310 0.000000 4.101655 3.748052 2.844587 5.091649 1.420863 2.516348 2.454698 0.000000 8.209260 1.368742 2.741917 1.372225 3.684942 2.326903 4.213469 4.843146 0.000000 8.207849 2.741451 1.367483 1.373737 3.684077 2.326751 4.842932 4.211593 2.325992 0.000000 2.792368 4.254138 4.907981 6.469733 2.457290 3.811020 1.408938 2.836301 5.622346 6.110520 0.000000 2.792358 4.907568 4.253558 6.469352 2.457302 3.811075 2.836313 1.408971 6.111138 5.620511 2.468526 0.000000 1.822789 5.082828 5.082697 7.032698 2.806813 4.287629 2.424533 2.424523 6.410008 6.408709 1.410164 1.410125 0.000000 9.218739 2.464834 4.245675 2.461853 4.914978 3.707925 5.121312 6.189300 1.503870 3.703660 6.496323 7.372264 7.477932 0.000000 9.221233 4.245219 2.466635 2.460007 4.917269 3.710036 6.191489 5.123787 3.701367 1.503833 7.374551 6.498849 7.480376 4.921376 0.000000 4.974180 2.470344 4.075136 4.882616 2.168901 2.709765 1.093700 3.437789 3.782827 4.936413 2.182007 3.929800 3.425892 4.415364 6.388667 0.000000 4.974188 4.073852 2.469035 4.881649 2.168846 2.709807 3.437762 1.093676 4.935867 3.780315 3.929762 2.182025 3.425859 6.386696 4.417844 4.327273 0.000000 2.918874 4.907207 5.885193 7.243090 3.453438 4.697225 2.183062 3.929674 6.262238 7.022553 1.093468 3.454322 2.178273 6.943286 8.345686 2.532072 5.023195 0.000000 2.918915 5.884584 4.906242 7.242448 3.453430 4.697269 3.929684 2.183071 7.022845 6.259984 3.454342 1.093465 2.178260 8.343445 6.945776 5.023230 2.532074 4.349453 0.000000 8.885788 2.573995 4.750149 3.356220 4.899045 3.933267 4.811094 6.265791 2.151881 4.461709 6.109249 7.316237 7.225193 1.100387 5.789147 3.948700 6.633127 6.409150 8.344335 0.000000 9.638163 3.040896 4.726991 2.917790 5.404745 4.229533 5.580561 6.662103 2.147644 4.143364 6.926913 7.829359 7.918609 1.106747 5.271825 4.859977 6.852714 7.340804 8.794958 1.787608 0.000000 10.104151 3.311095 4.745407 2.626529 5.723697 4.430859 6.028888 6.930059 2.151598 3.963464 7.410234 8.164291 8.347433 1.101802 4.961122 5.359979 7.022614 7.880207 9.098850 1.812002 1.777858 0.000000 9.801065 4.731820 3.136749 2.819738 5.516718 4.300101 6.755526 5.739016 4.079617 2.148884 7.946140 7.097177 8.068801 5.164121 1.105800 6.911696 5.037897 8.900540 7.531093 6.126412 5.288823 5.221363 0.000000 8.847443 4.748774 2.549025 3.374208 4.873004 3.918279 6.245393 4.770893 4.473296 2.150728 7.289901 6.066953 7.189622 5.811512 1.099723 6.621532 3.899983 8.321193 6.360844 6.593987 6.204298 5.923897 1.796356 0.000000 10.004446 4.740800 3.254125 2.692394 5.656206 4.388722 6.873353 5.933955 4.001902 2.151401 8.093046 7.307421 8.256000 5.035477 1.103378 6.987083 5.254633 9.034280 7.765231 5.920910 5.482078 4.834771 1.773401 1.807792 0.000000 C11H10ClN3 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 0 209.59079999999994 AuxInfo=1/0/N:14,15,7,8,11,12,9,10,5,13,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25ClN2N2N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s2s3s5;s5;s5;s2s4;s3s4;s7;s8;s1s11s12;s9;s10;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3976167 0.2289779 0.1972318 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= 6555 NPrTT= 33240 LenC2= 5816 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.08D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.36793559263 -1048.42472409514 -0.056788502505 -1048.60340823144 -0.178684136305 -1048.60431426967 -0.000906038225 -1048.62477680006 -0.020462530397 -1048.62576318988 -0.000986389814 -1048.62588954136 -0.000126351485 -1048.62589949625 -0.000009954893 -1048.62590144996 -0.000001953701 -1048.62587119719 0.000030252761 -1048.62587148300 -0.000000285805 -1048.62587142376 0.000000059240 -1048.62587151729 -0.000000093534 -1048.62587152132 -0.000000004028 -1048.62587152158 -0.000000000263 -1048.62587152160 -0.000000000018 -1048.62587152164 -0.000000000035 -1048.62587152 17 1.044545546723e+03 -4.392824138699e+03 1.334080274165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 4160749568 MDV= 4033726787 LenX= 4033726787 LenY= 4033694662 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 6.61D+02 2.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.31D+02 2.60D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.10D+00 1.80D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 1.37D-03 5.56D-03. 58 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.95D-07 7.88D-05. 14 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 6.43D-11 7.86D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.80D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.614 -0.149 151.074 0.639 0.230 66.839 479.232 -0.285 307.869 0.660 0.315 104.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.300S Mon May 8 11:58:37 2017 -100.71041 -14.01907 -14.01890 -14.01542 -9.99839 -9.99648 -9.99644 -9.97981 -9.93433 -9.92964 -9.92962 -9.92584 -9.92582 -9.90198 -9.90197 -9.18942 -7.01511 -7.00161 -7.00102 -0.95211 -0.84106 -0.83985 -0.81743 -0.77047 -0.70131 -0.69809 -0.69162 -0.67378 -0.60727 -0.58006 -0.55892 -0.54187 -0.51079 -0.48523 -0.43434 -0.42874 -0.42643 -0.41627 -0.39616 -0.39066 -0.38733 -0.37262 -0.37133 -0.36024 -0.35223 -0.34908 -0.33598 -0.32552 -0.31327 -0.31077 -0.28466 -0.28214 -0.27539 -0.24787 -0.22749 -0.21876 -0.21858 -0.10854 -0.08626 -0.05511 -0.03341 -0.02030 0.04139 0.09486 0.09585 0.09917 0.10080 0.12110 0.13508 0.14211 0.14423 0.14798 0.15084 0.16442 0.16880 0.17281 0.17463 0.18049 0.19707 0.20231 0.22589 0.22887 0.23445 0.24093 0.25394 0.25628 0.26016 0.27410 0.27591 0.28696 0.29499 0.31248 0.31782 0.31893 0.32435 0.32922 0.34687 0.35392 0.36136 0.36468 0.37276 0.38116 0.38372 0.38949 0.39947 0.40189 0.40649 0.41269 0.44937 0.45022 0.46222 0.48592 0.49363 0.49491 0.50595 0.54611 0.54873 0.57290 0.59341 0.60182 0.60509 0.62052 0.62539 0.64872 0.68191 0.68516 0.69898 0.70559 0.72712 0.74342 0.75771 0.79564 0.81304 0.83926 0.86742 0.87262 0.90213 0.91901 0.95083 0.95326 0.96857 1.00847 1.03189 1.04711 1.06208 1.08516 1.09623 1.10742 1.13978 1.18124 1.20241 1.22867 1.24748 1.28521 1.32880 1.36324 1.41687 1.45142 1.49349 5.86736 5.89989 5.90247 8.80308 22.29593 22.42391 22.43928 22.47531 22.55663 22.57162 22.62034 22.62294 22.67309 22.68839 22.76356 31.46952 31.52152 31.55844 217.70495 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 Cl N N N C C C C C C C C C C C H H H H H H H H H H -0.048846 -0.058675 -0.060377 -0.029502 0.310349 -0.047458 -0.340690 -0.340575 0.038685 0.036208 -0.214232 -0.214016 -0.099049 -0.745797 -0.745708 0.284080 0.284211 0.258623 0.258629 0.245771 0.244809 0.246457 0.244754 0.247056 0.245292 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 Cl N N N C C C C C C C C C C C -0.048846 -0.058675 -0.060377 -0.029502 0.310349 -0.047458 -0.056609 -0.056363 0.038685 0.036208 0.044391 0.044613 -0.099049 -0.008760 -0.008606 0.00000 6.66643667e-01 6.61039904e-03 4.45309291e-02 2.65613837e+02 -1.49179679e-01 1.51073502e+02 6.39423690e-01 2.29940686e-01 6.68393766e+01 -45.0962 -5.8924 -4.3534 -0.0016 0.0005 0.0021 2.5443 35.8003 47.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.0715 35.7851 47.1006 53.0130 93.7716 142.9877 169.5481 175.3242 227.2340 248.6022 297.3019 298.9997 355.7379 410.5160 466.3004 478.5053 505.1642 559.0645 573.0536 580.9296 624.5758 642.3164 697.7506 727.7279 812.9891 840.6559 844.8538 863.2462 920.6463 944.0959 973.7968 988.7509 993.6000 1000.5688 1033.9110 1047.2197 1054.8219 1068.2726 1101.6012 1129.3726 1169.5888 1176.1014 1284.0914 1308.7020 1331.7433 1380.2816 1381.2203 1392.1962 1397.8483 1417.7543 1433.5054 1448.1722 1455.0332 1458.6187 1473.5953 1486.1411 1490.1259 1580.0892 1598.8105 2995.8914 2998.6324 3082.7744 3085.7623 3133.6128 3134.2030 3161.5037 3161.6608 3177.7564 3181.6331 1.0145 1.0295 3.6043 8.2089 5.6538 10.2721 3.5727 6.1321 5.3113 6.3172 5.9590 3.5428 3.4856 2.9443 9.0398 3.2868 3.7623 5.9194 4.8150 3.3710 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