Gaussian 09 GINC-KIMIK2023 CBGUSER 000248092 EM64L-G09RevD.01 28-Jan-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 235.02909999999986 0 1 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13995.inp" -scrdir="/scratch/" chk=000248092.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 000248092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 14 15 8 13 4 14 15 10 6 14 15 8 9 10 11 12 16 17 13 18 13 19 20 21 1.7206 1.7186 1.3659 1.4302 1.4279 1.3046 1.3548 1.3481 1.3493 1.407 1.4073 1.4755 1.3953 1.396 1.0944 1.1032 1.3978 1.0927 1.3981 1.0917 1.0766 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 3 6 5 8 8 9 1 1 7 7 7 12 4 4 7 8 8 13 9 9 13 2 2 11 3 3 5 3 3 6 3 3 3 4 5 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 14 15 15 10 14 15 9 10 10 7 11 11 12 16 16 7 17 17 13 18 18 13 19 19 11 12 12 5 20 20 6 21 21 133.2503 121.8878 104.8615 121.1984 109.6787 109.7779 118.4866 120.2064 121.3052 119.8656 118.2606 121.8715 120.6962 119.4748 119.8287 117.6954 126.6075 115.6971 117.963 121.0035 121.0333 119.0837 120.4504 120.4657 118.8875 119.2159 121.8965 107.8618 124.9257 127.2124 107.8199 123.7222 128.4578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 15 15 4 4 14 14 3 3 14 6 6 5 5 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 16 16 8 8 18 18 9 9 19 19 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 14 14 14 14 15 15 15 15 10 10 6 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 10 5 20 5 20 6 21 6 21 7 17 15 3 20 3 21 1 11 1 11 12 16 12 16 4 17 4 17 13 18 13 18 13 19 13 19 2 12 2 12 2 11 2 11 0.1665 -179.5693 -179.897 0.0638 -0.129 179.8318 179.9217 0.0174 0.1207 -179.7835 -179.5179 0.3944 -0.0138 0.0917 -179.8679 -0.07 179.8283 -178.9483 0.4865 1.5301 -179.0351 -0.568 179.2326 178.9481 -1.2513 -146.5798 33.4984 33.9124 -146.0095 179.3559 -0.4683 -0.0875 -179.9118 0.255 -179.9026 -179.5448 0.2975 179.8243 -0.2437 -0.3515 179.5805 -179.907 0.1612 0.2507 -179.6811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 6105 NPrTT= 30712 LenC2= 5219 LenP2D= 17176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.74D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00556 0.01374 0.01392 0.01651 0.01711 0.01745 0.01862 0.02012 0.02063 0.02076 0.02108 0.02115 0.02124 0.02130 0.02136 0.02894 0.05244 0.05536 0.13515 0.15980 0.15998 0.16001 0.16005 0.16022 0.16991 0.22090 0.22395 0.23366 0.24358 0.24529 0.24915 0.24966 0.25013 0.25445 0.28022 0.32906 0.33528 0.33996 0.34327 0.34501 0.34618 0.35504 0.36007 0.36452 0.38633 0.41532 0.41730 0.42232 0.44627 0.45685 0.45980 0.45999 0.49073 0.50804 0.53826 0.54891 0.67234 RFO step: Lambda=-1.57899018D-06. 1 2 3 0.00221388 0.00000342 0.00000000 0.00000376 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.45122 3.42520 2.64373 2.65832 2.64603 2.48930 2.73374 2.53909 2.53333 2.68597 2.69634 2.77308 2.65889 2.65306 2.06708 2.08046 2.66075 2.06423 2.66930 2.06554 2.05152 2.05156 2.33585 2.11164 1.83569 2.06661 1.87303 1.86050 2.04423 2.12876 2.11020 2.10413 2.03967 2.13939 2.12507 2.05219 2.10593 2.08156 2.16283 2.03880 2.05861 2.10937 2.11521 2.07113 2.11058 2.10147 2.07255 2.08269 2.12794 1.92063 2.18761 2.17494 1.93492 2.13695 2.21132 0.00794 -3.13526 3.13905 0.00088 -0.00112 -3.13929 3.14053 0.00165 -0.00227 -3.14114 -3.13909 0.00076 -0.00510 0.00379 -3.14120 0.00451 -3.13994 3.14152 -0.00049 -0.00033 3.14086 0.00041 -3.14130 -3.14093 0.00054 -3.13976 0.00345 0.00157 -3.13840 3.14145 -0.00021 0.00025 -3.14141 -0.00011 3.14135 -3.14157 -0.00011 3.14150 0.00008 -0.00003 -3.14145 -3.14157 -0.00015 0.00016 3.14157 0.00015 0.00016 -0.00006 0.00010 -0.00010 -0.00001 0.00017 -0.00002 0.00006 0.00001 0.00008 -0.00009 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00009 -0.00029 -0.00016 0.00015 -0.00003 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00006 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00006 -0.00013 0.00006 0.00006 -0.00002 0.00000 0.00008 -0.00003 0.00007 -0.00004 0.00010 -0.00004 0.00012 -0.00002 -0.00011 -0.00001 0.00027 -0.00021 -0.00010 -0.00024 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00036 0.00034 0.00009 0.00019 -0.00001 0.00053 0.00000 0.00002 -0.00031 0.00009 -0.00006 0.00008 0.00008 0.00004 0.00009 0.00004 -0.00013 -0.00020 -0.00006 -0.00003 0.00000 0.00004 -0.00012 0.00008 -0.00044 -0.00027 0.00020 -0.00012 -0.00027 0.00038 -0.00036 -0.00003 0.00039 -0.00002 0.00004 -0.00001 -0.00016 0.00029 -0.00014 -0.00048 0.00032 0.00017 -0.00012 0.00007 0.00005 -0.00014 -0.00020 0.00035 0.00018 0.00006 -0.00023 -0.00016 0.00021 -0.00005 0.00261 0.00256 0.00101 -0.00049 0.00106 -0.00044 0.00154 -0.00050 0.00150 -0.00053 -0.00257 0.00001 0.00386 -0.00300 -0.00151 -0.00327 -0.00113 -0.00022 0.00023 -0.00044 0.00001 -0.00026 -0.00011 -0.00005 0.00010 -0.00040 -0.00280 -0.00063 -0.00303 0.00033 0.00014 -0.00010 -0.00030 0.00017 -0.00031 0.00001 -0.00046 0.00007 0.00000 0.00027 0.00020 -0.00011 -0.00003 0.00037 0.00045 0.00003 -0.00001 -0.00039 0.00001 -0.00037 0.00005 -0.00009 -0.00006 0.00001 0.00038 0.00006 -0.00013 -0.00012 -0.00016 -0.00005 -0.00011 -0.00011 0.00012 0.00022 0.00004 0.00003 0.00003 -0.00012 0.00001 0.00011 -0.00030 -0.00012 0.00012 -0.00001 0.00031 -0.00030 0.00046 -0.00012 -0.00034 0.00011 -0.00022 0.00011 0.00037 -0.00053 0.00015 0.00048 -0.00033 -0.00016 0.00006 -0.00002 -0.00004 0.00009 0.00021 -0.00030 -0.00001 0.00000 0.00002 -0.00009 -0.00007 0.00017 -0.00355 -0.00301 0.00065 -0.00025 0.00017 -0.00072 0.00019 -0.00050 0.00059 -0.00010 0.00106 -0.00001 0.00115 -0.00080 0.00008 -0.00107 -0.00034 0.00042 0.00003 0.00059 0.00019 0.00011 0.00001 -0.00006 -0.00015 -0.00097 0.00003 -0.00080 0.00020 -0.00046 -0.00016 -0.00008 0.00022 -0.00018 0.00045 -0.00008 0.00054 0.00003 0.00000 -0.00027 -0.00030 0.00009 0.00013 -0.00053 -0.00050 0.00041 0.00035 -0.00005 0.00009 -0.00017 0.00003 0.00044 -0.00006 0.00004 0.00007 0.00014 -0.00019 -0.00004 -0.00007 -0.00002 -0.00002 -0.00007 -0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00008 -0.00011 0.00018 -0.00074 -0.00039 0.00032 -0.00013 0.00004 0.00009 0.00010 -0.00015 0.00005 0.00009 -0.00019 0.00010 0.00022 -0.00024 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00001 0.00005 0.00016 0.00006 -0.00022 -0.00026 0.00014 0.00012 -0.00093 -0.00045 0.00165 -0.00074 0.00123 -0.00116 0.00174 -0.00100 0.00209 -0.00064 -0.00151 -0.00001 0.00501 -0.00380 -0.00143 -0.00434 -0.00146 0.00020 0.00025 0.00015 0.00020 -0.00015 -0.00010 -0.00010 -0.00005 -0.00137 -0.00277 -0.00143 -0.00283 -0.00013 -0.00003 -0.00018 -0.00008 -0.00001 0.00013 -0.00007 0.00008 0.00011 0.00000 0.00000 -0.00011 -0.00001 0.00010 -0.00016 -0.00005 3.45163 3.42555 2.64368 2.65842 2.64585 2.48933 2.73419 2.53903 2.53336 2.68605 2.69648 2.77289 2.65886 2.65298 2.06706 2.08044 2.66068 2.06421 2.66933 2.06552 2.05152 2.05159 2.33577 2.11154 1.83587 2.06587 1.87264 1.86082 2.04410 2.12880 2.11029 2.10423 2.03952 2.13944 2.12516 2.05200 2.10603 2.08177 2.16260 2.03882 2.05862 2.10936 2.11522 2.07107 2.11064 2.10148 2.07250 2.08269 2.12799 1.92079 2.18767 2.17472 1.93466 2.13709 2.21144 0.00701 -3.13571 3.14070 0.00014 0.00011 -3.14045 -3.14093 0.00065 -0.00017 3.14140 -3.14060 0.00075 -0.00010 -0.00001 3.14056 0.00017 -3.14141 -3.14147 -0.00023 -0.00018 3.14106 0.00026 -3.14140 -3.14104 0.00049 -3.14114 0.00068 0.00014 -3.14122 3.14132 -0.00024 0.00007 -3.14148 -0.00012 3.14149 3.14154 -0.00003 -3.14158 0.00008 -0.00002 -3.14155 -3.14158 -0.00005 -0.00001 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000075 0.009283 0.002214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731880e-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 1 2 3 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 14 15 8 13 4 14 15 10 6 14 15 8 9 10 11 12 16 17 13 18 13 19 20 21 1.8263 1.8125 1.399 1.4067 1.4002 1.3173 1.4466 1.3436 1.3406 1.4214 1.4268 1.4675 1.407 1.4039 1.0939 1.1009 1.408 1.0923 1.4125 1.093 1.0856 1.0856 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 14 3 6 5 8 8 9 1 1 7 7 7 12 4 4 7 8 8 13 9 9 13 2 2 11 3 3 5 3 3 6 3 3 3 4 5 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 14 15 15 10 14 15 9 10 10 7 11 11 12 16 16 7 17 17 13 18 18 13 19 19 11 12 12 5 20 20 6 21 21 133.8343 120.9883 105.1774 118.4081 107.3166 106.5989 117.1255 121.9689 120.9056 120.5576 116.8643 122.5781 121.7573 117.5816 120.6611 119.2643 123.9211 116.8145 117.9498 120.8579 121.1924 118.6672 120.9274 120.4054 118.7486 119.3292 121.9222 110.0438 125.341 124.6149 110.8625 122.4381 126.6992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 14 15 4 4 15 15 4 4 14 14 3 3 14 6 6 5 5 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 16 16 8 8 18 18 9 9 19 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 14 14 14 14 15 15 15 15 10 10 6 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 10 5 20 5 20 6 21 6 21 7 17 15 3 20 3 21 1 11 1 11 12 16 12 16 4 17 4 17 13 18 13 18 13 19 13 19 2 12 2 12 2 11 2 0.4548 -179.6372 179.8542 0.0503 -0.064 -179.8679 -180.0612 0.0944 -0.1299 180.0257 -179.8565 0.0433 -0.2924 0.2171 180.0227 0.2582 -179.9056 -180.0044 -0.0278 -0.0188 179.9577 0.0236 -179.9835 -179.9622 0.0308 -179.8953 0.1979 0.0898 -179.8171 179.9916 -0.0121 0.0142 -179.9895 -0.0062 179.9863 180.0011 -0.0064 -180.0052 0.0047 -0.0015 -179.9916 -179.9986 -0.0086 0.0089 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 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1.19419 0.88645 -0.20148 0.38756 0.40431 0.27918 0.04823 0.06399 -1.20996 1.42679 -0.10627 0.29808 -1.02903 -0.24183 2.78272 -0.87645 -0.60146 0.51756 -0.08694 -0.73658 0.25956 -0.94624 1.98265 -0.00066 -0.00905 -0.00601 -0.00257 -0.00070 0.00649 -0.01166 -0.02085 0.00868 -0.19452 -0.05241 -0.01081 -0.00207 -0.02660 0.02126 -0.00531 0.00302 -0.02586 -0.09531 -0.00568 -0.11334 -0.00264 -0.00454 0.00000 0.00000 -0.00022 0.00001 0.00007 -0.00042 -0.00006 -0.00003 0.00000 -0.00038 -0.00050 -0.00010 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.01988 -0.00672 -0.00110 0.00171 0.01631 -0.01054 -0.05859 -0.01291 -0.00919 -0.02578 0.01015 -0.07469 0.10213 0.07566 0.04979 0.02016 0.04627 0.14867 -0.06855 -0.00300 -0.18029 0.04432 -0.04967 -0.00516 0.00739 -0.00039 0.00709 -0.00093 0.00131 -0.00932 0.00946 0.06235 -0.01157 0.04106 -0.00471 -0.00008 0.00072 -0.00017 0.00000 0.00000 -0.00212 -0.00056 -0.00024 0.00116 -0.00230 -0.01084 -0.06541 -0.12985 0.01998 0.04046 -0.02490 0.01534 -0.03662 -0.06057 -0.04143 -0.03003 0.01463 -0.01745 0.00200 0.00597 0.06097 -0.01396 -0.09992 -0.00648 0.03873 -0.04036 -0.01988 0.03255 -0.06446 0.09940 -0.13950 -0.03284 0.02376 -0.07340 -0.02171 -0.04365 0.05889 -0.04128 -0.01752 0.10166 -0.03766 -0.01339 0.00524 0.00149 0.00551 -0.01475 -0.08314 -0.02411 -0.03616 -0.00291 -0.09910 -0.04231 0.04365 0.02213 -0.04412 -0.02520 -0.00288 -0.03220 -0.02067 -0.02591 -0.01805 -0.03710 0.01802 0.04620 -0.08456 0.03432 0.05536 0.01783 -0.11568 0.09132 0.05183 0.00660 0.00028 -0.14907 0.20104 -0.10636 0.04911 -0.07320 -0.22478 0.04957 -0.60319 0.93951 0.13010 0.58650 0.07575 0.05747 0.06476 -0.09001 0.33555 0.03175 -0.59866 0.34130 -0.00080 -0.00099 -0.00149 -0.00045 -0.00010 0.00140 0.00286 -0.00123 0.00744 0.03639 0.01303 -0.00115 0.00058 0.00137 0.00042 -0.00074 0.00054 0.00991 0.01343 -0.00658 -0.02301 0.00058 -0.00021 0.00001 0.00001 0.00056 0.00074 0.00006 0.00190 0.00065 0.00029 -0.00012 0.00395 0.00170 0.00079 0.00036 0.00060 0.00028 0.00034 0.00042 -0.00009 -0.00006 0.00007 0.00014 0.00002 -0.00001 -0.01097 0.00033 -0.00297 -0.00161 -0.01249 0.00737 0.00719 0.00279 0.00237 -0.00414 0.00584 -0.02911 0.02589 0.00527 0.00035 0.01375 0.02651 0.09534 -0.03702 -0.00684 -0.09908 0.01947 -0.02346 -0.00459 -0.00112 0.00265 0.00407 -0.00024 0.00102 -0.01118 0.01009 0.06386 -0.01340 0.03605 -0.00388 -0.00120 0.00086 -0.01427 0.00293 -0.00446 0.00094 0.00510 -0.00577 0.00179 -0.00215 -0.09934 -0.27840 -0.58521 0.07752 0.24562 -0.23221 0.01169 -0.33621 -0.28519 -0.40629 -0.13047 0.11753 -0.43473 0.16764 -0.04570 1.14720 0.04435 -0.60746 -0.53106 1.24410 -0.54235 -0.08754 0.53275 -0.70621 1.38185 -1.37115 -0.25480 -0.81591 -0.19172 0.75386 -0.77883 0.55946 0.17145 -0.31213 0.67206 -0.17305 -0.06075 0.19462 -0.06487 -0.36316 0.58013 -0.49342 -0.75158 -0.20479 0.21584 0.01843 -0.06933 0.29789 0.10740 -0.02675 -0.05808 0.18175 0.04587 0.14812 0.28981 -0.07390 -0.18189 0.20640 0.88305 -1.01742 -1.43054 -0.22769 -0.07737 -0.77242 -1.41295 -0.40386 -0.11080 0.32819 1.69142 -0.77356 0.08663 -0.76740 0.08249 0.27981 0.11928 1.45741 -2.39601 -0.33978 -1.25355 -0.28879 -0.15330 -0.23976 0.29876 -1.15579 -0.25140 1.70193 -1.51311 -0.00327 0.00020 0.00989 0.00899 0.00319 -0.01543 -0.03936 -0.00012 -0.05668 -0.17666 0.05071 0.00230 -0.00153 0.01465 -0.01006 0.00459 0.00129 -0.03723 -0.06958 -0.01120 0.10883 -0.00789 -0.00014 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74382 1.22404 0.97453 1.00954 1.08985 0.92757 1.80196 1.78549 1.80145 0.22681 0.22808 0.22742 0.91966 0.71114 0.90700 0.90207 0.56813 0.93303 0.74382 1.22404 0.97444 1.00982 1.09019 0.92471 1.78392 1.80278 1.80215 0.22814 0.22679 0.22746 0.69202 0.92977 0.91493 0.52876 0.92424 0.95117 1.15932 0.83097 0.84735 0.68812 0.93292 1.01644 1.09983 0.12175 0.16899 0.37773 1.15983 0.83018 0.89743 0.76226 0.83674 1.14001 0.91655 -0.06827 0.24104 0.26589 1.16002 0.83002 0.91402 0.78408 1.06721 0.91774 0.86237 0.19750 0.09364 0.25271 1.16000 0.83006 0.91121 0.78584 1.10993 0.87712 0.86575 0.22423 0.06073 0.25596 1.17429 0.81390 0.75424 0.38972 0.90000 0.91420 0.81711 -0.16394 -0.28250 0.17274 1.17435 0.81382 0.74717 0.68798 0.95232 0.81097 0.83872 0.10330 -0.03998 0.24140 1.17438 0.81399 0.75790 0.54221 0.93928 0.91899 0.75721 0.10615 0.09652 0.21430 1.17436 0.81406 0.76683 0.52693 0.90602 0.91340 0.77991 0.01663 0.19112 0.21032 1.17432 0.81403 0.75006 0.49974 0.91769 0.91969 0.80282 0.05098 0.06657 0.20600 1.17434 0.81407 0.75250 0.50713 0.91462 0.93371 0.78582 -0.01569 0.13805 0.21388 1.17439 0.81398 0.75903 0.59328 0.81231 0.95225 0.83147 -0.05723 0.01718 0.23413 1.17441 0.81432 0.78457 0.40135 0.83532 0.88692 0.85433 0.07170 0.10665 0.20994 1.17447 0.81427 0.79102 0.41111 0.80803 0.91019 0.83628 0.08476 0.11468 0.20026 0.51036 0.21811 0.50877 0.25430 0.50739 0.21010 0.51142 0.22401 0.51152 0.21352 0.50618 0.20232 5.5546 -0.1203 -0.8654 5.6229 -139.3656 -91.8114 -100.8230 0.2985 0.7520 -0.3575 -28.6990 18.8553 9.8436 0.2985 0.7520 -0.3575 112.9470 -47.5643 -26.9673 -42.7950 -6.0794 -7.6698 -49.3257 -10.7736 -11.7399 7.8580 -8101.8552 -1017.2658 -169.5779 97.4968 1.2623 21.6055 -48.4704 -27.8510 -48.7981 -1231.8955 -1132.5358 -206.6253 -0.1538 -18.2130 15.9917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.02909999999986 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525668 0.000000 5.228307 8.230066 0.000000 4.459703 6.849912 1.399000 0.000000 6.590994 10.369184 2.253849 3.633597 0.000000 7.339816 10.412058 2.257151 3.572335 1.446635 0.000000 2.827562 4.645191 3.687097 2.403858 5.740507 5.934883 0.000000 1.826306 4.081614 4.859944 3.707817 6.713005 7.112833 1.421355 0.000000 4.133120 4.092855 4.244177 2.845243 6.467525 6.353424 1.426842 2.430117 0.000000 3.143944 6.112629 2.333650 1.317281 4.284681 4.587307 1.467450 2.526324 2.517969 0.000000 2.763597 2.778973 6.137069 4.884353 8.079250 8.393267 2.480653 1.407026 2.830776 3.826873 0.000000 4.640365 2.790826 5.648083 4.249117 7.867927 7.744923 2.472968 2.814721 1.403937 3.813112 2.465971 0.000000 4.076643 1.812537 6.439634 5.072211 8.560770 8.643393 2.832657 2.412320 2.422594 4.300092 1.408007 1.412532 0.000000 5.266387 9.114678 1.406724 2.581096 1.343628 2.248378 4.470320 5.382350 5.322358 3.003418 6.758840 6.704523 7.302300 0.000000 6.614853 9.185670 1.400217 2.436174 2.235602 1.340578 4.840028 6.118051 5.100472 3.620611 7.320490 6.475120 7.446312 2.229541 0.000000 4.989238 4.966287 3.812697 2.485881 6.064965 5.726947 2.162795 3.414187 1.093851 2.702584 3.924440 2.175739 3.423461 5.066943 4.413084 0.000000 2.628881 6.685121 2.616500 2.136795 4.072290 4.715725 2.196141 2.725792 3.484750 1.100932 4.130456 4.666742 4.899520 2.728694 4.014041 3.791028 0.000000 2.876910 2.919861 7.037736 5.850041 8.865865 9.291781 3.468041 2.179352 3.923119 4.704637 1.092342 3.457316 2.183764 7.527366 8.277285 5.016765 4.820954 0.000000 5.733139 2.923908 6.285142 4.907662 8.536336 8.250465 3.465045 3.907713 2.177877 4.694511 3.451885 1.093038 2.180094 7.453203 6.934598 2.523528 5.628491 4.355431 0.000000 4.557299 8.949034 2.219052 3.006145 2.154326 3.299987 4.357414 5.007842 5.441648 2.944310 6.414077 6.757359 7.149511 1.085620 3.281775 5.402960 2.285487 7.061979 7.617857 0.000000 7.146914 9.036942 2.184028 2.717618 3.296328 2.171469 5.013485 6.386652 4.963746 4.024990 7.460029 6.260009 7.379483 3.270636 1.085639 4.100466 4.646952 8.479579 6.556134 4.285893 0.000000 1.0905231 0.1891655 0.1612034 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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 30712 LenC2= 5196 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.04D-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= 167 167 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1484.46135479659 -1484.42667371249 0.034681084109 -1484.60647669241 -0.179802979924 -1484.52254216260 0.083934529815 -1484.66913620736 -0.146594044769 -1484.67331402154 -0.004177814173 -1484.67399023302 -0.000676211484 -1484.67405298101 -0.000062747993 -1484.67406391128 -0.000010930264 -1484.67419759306 -0.000133681780 -1484.67419748543 0.000000107630 -1484.67419763537 -0.000000149937 -1484.67419783619 -0.000000200825 -1484.67419787949 -0.000000043296 -1484.67419788052 -0.000000001035 -1484.67419788065 -0.000000000128 -1484.67419788065 0.000000000000 -1484.67419788068 -0.000000000032 -1484.67419788 18 1.480222462698e+03 -5.615598396111e+03 1.592763927387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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. 2.18534715e+00 -4.73206819e-02 -3.40470372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.013065056 0.045578789 0.009492740 0.044787999 -0.009774119 0.002259448 -0.030823016 0.004108903 -0.001959708 0.010586640 -0.012308740 0.002835834 0.003087783 0.046779807 -0.017778402 -0.005805807 -0.050323539 0.019500407 -0.013555626 0.002562907 -0.001868127 0.011591339 -0.026746508 -0.008314091 -0.003709318 -0.009501866 -0.000504804 0.008927285 0.002676395 -0.001406551 0.003623104 0.003919705 0.001069323 -0.002595939 -0.010038554 -0.001829786 -0.023348924 0.006448061 -0.000808017 0.006035282 -0.022240633 0.008045918 0.006831324 0.024938863 -0.009967843 -0.001117552 0.001809168 0.000134588 -0.004546213 -0.000326569 0.002535303 0.000006423 0.000100123 0.000199566 0.001057164 -0.000790879 -0.000403881 0.000859188 0.005684021 -0.002228556 0.001173920 -0.002555334 0.000996638 0.050323539 0.015236615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.69328847417 -1484.69333234017 -0.000043866002 -1484.69333139169 0.000000948476 -1484.69333294445 -0.000001552758 -1484.69333302908 -0.000000084631 -1484.69333305405 -0.000000024970 -1484.69333305484 -0.000000000787 -1484.69333305507 -0.000000000229 -1484.69333305509 -0.000000000023 -1484.69333305508 0.000000000015 -1484.69333306 10 1.479592553571e+03 -5.581108701304e+03 1.575852271785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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. (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 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 -100.739804 -100.733325 -14.121269 -14.085004 -14.036927 -14.033049 -10.010446 -10.006103 -9.989962 -9.982965 -9.979727 -9.971481 -9.960302 -9.954270 -9.953929 -9.218760 -9.212288 -7.044552 -7.038183 -7.030711 -7.030479 -7.024388 -7.023736 -1.015751 -0.936817 -0.859614 -0.825575 -0.813678 -0.781646 -0.767476 -0.723965 -0.711592 -0.644751 -0.603725 -0.597165 -0.569819 -0.553327 -0.531678 -0.495339 -0.464423 -0.448312 -0.447175 -0.437992 -0.437568 -0.425086 -0.423396 -0.402483 -0.373157 -0.362674 -0.362028 -0.341477 -0.312308 -0.308964 -0.297253 -0.287953 -0.280415 -0.263271 -0.262617 -0.260363 -0.239050 -0.220971 -0.132388 -0.084077 -0.063829 -0.057152 -0.030939 -0.023303 -0.021116 0.044076 0.063560 0.064530 0.077627 0.093736 0.106042 0.115024 0.120280 0.136161 0.142293 0.159331 0.175623 0.199525 0.217280 0.220112 0.231690 0.242717 0.252737 0.256358 0.268625 0.276461 0.280722 0.296140 0.303005 0.309789 0.318776 0.322341 0.334727 0.342214 0.351138 0.357238 0.358254 0.366879 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2.071811 1.989603 2.045360 1.962549 1.603710 1.744740 1.862212 1.525238 1.397836 1.412764 1.563482 1.307084 1.760497 1.414891 1.586538 1.444919 1.729039 1.078585 1.871510 1.589548 1.370314 1.783564 1.774889 2.307849 2.377680 2.033330 1.840966 1.592823 1.886502 1.445884 1.796097 2.209825 1.688390 1.500977 2.730038 1.715094 2.008252 2.776395 1.998648 2.321828 2.067821 1.851764 1.728024 1.547791 1.841310 1.357536 1.511729 1.360453 1.323711 1.439663 1.188642 1.295700 1.315765 1.659157 1.786702 1.296249 1.287739 1.384667 2.296680 1.388360 1.617218 1.350850 1.346622 1.674081 1.879527 1.752984 2.278678 2.125749 1.494947 2.282734 2.324118 1.533665 2.221411 1.778168 2.414583 2.293246 1.570237 2.355803 2.513802 2.901372 1.600866 2.255098 2.623433 2.083756 2.096297 2.358452 3.119271 2.097506 2.761207 2.604363 2.087247 2.405530 2.913231 2.005705 2.557559 3.170032 2.805171 3.172948 1.980669 2.297523 2.782328 2.705667 2.642715 2.673871 2.562744 2.477006 2.640344 2.982662 2.675089 2.999564 2.916712 3.125875 2.793592 2.994893 3.281064 3.028855 3.206586 3.077703 2.957354 3.417067 3.115922 3.416777 3.853149 3.030522 3.691058 3.901879 16.518116 16.516407 16.545274 16.572653 16.549147 16.515853 34.838982 34.894322 57.410312 57.399446 57.404062 57.408401 57.405368 57.403995 57.393379 57.397825 57.382698 80.092343 80.088362 80.048171 80.049956 561.885321 561.989562 1.479592553571D+03 PT1047.099S 2018-01-28T00:35:53.000+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 Cl Cl N N N N C C C C C C C C C H H H H H H 0.018413 0.020832 -0.243420 0.018343 -0.079307 -0.080830 0.510234 -0.330058 -0.320932 -0.299582 -0.201897 -0.218443 -0.130784 -0.139502 -0.145072 0.271534 0.236931 0.282503 0.264579 0.274958 0.291500 0.00000 -14.03305 -10.01045 -10.00610 -9.98996 -9.98297 -9.97973 -9.97148 -9.96030 -9.95427 -9.95393 -9.21876 -9.21229 -7.04455 -7.03818 -7.03071 -7.03048 -7.02439 -7.02374 -1.01575 -0.93682 -0.85961 -0.82557 -0.81368 -0.78165 -0.76748 -0.72397 -0.71159 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73980 -100.73332 -14.12127 -14.08500 -14.03693 -14.03305 -10.01045 -10.00610 -9.98996 -9.98297 -9.97973 -9.97148 -9.96030 -9.95427 -9.95393 -9.21876 -9.21229 -7.04455 -7.03818 -7.03071 -7.03048 -7.02439 -7.02374 -1.01575 -0.93682 -0.85961 -0.82557 -0.81368 -0.78165 -0.76748 -0.72397 -0.71159 -0.64475 -0.60372 -0.59716 -0.56982 -0.55333 -0.53168 -0.49534 -0.46442 -0.44831 -0.44717 -0.43799 -0.43757 -0.42509 -0.42340 -0.40248 -0.37316 -0.36267 -0.36203 -0.34148 -0.31231 -0.30896 -0.29725 -0.28795 -0.28042 -0.26327 -0.26262 -0.26036 -0.23905 -0.22097 -0.13239 -0.08408 -0.06383 -0.05715 -0.03094 -0.02330 -0.02112 0.04408 0.06356 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-0.07888 0.09981 -0.00810 -0.00705 0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74384 1.22400 0.97484 1.00996 1.09068 0.93316 1.80199 1.78283 1.80249 0.22715 0.22883 0.22769 0.91561 0.67014 0.91610 0.93237 0.58248 0.96989 0.74384 1.22400 0.97478 1.01012 1.09212 0.92782 1.78245 1.80262 1.80226 0.22875 0.22709 0.22775 0.66660 0.92425 0.91263 0.56293 0.94054 0.96749 1.15931 0.83096 0.84979 0.67123 0.93158 1.00274 1.12344 0.13268 0.10660 0.41213 1.15991 0.83008 0.90016 0.78936 0.81579 1.16169 0.88255 -0.04978 0.24440 0.27623 1.16019 0.82987 0.92231 0.82345 1.04064 0.89859 0.84934 0.18498 0.09998 0.29038 1.16018 0.82991 0.92079 0.82236 1.09312 0.84147 0.85898 0.22482 0.04976 0.29491 1.17432 0.81391 0.75406 0.41999 0.90122 0.90996 0.80791 -0.16120 -0.37060 0.21200 1.17450 0.81382 0.74331 0.73850 0.94034 0.76380 0.82404 0.09086 -0.05863 0.25891 1.17439 0.81400 0.75729 0.56054 0.94085 0.92615 0.73877 0.09605 0.10869 0.21527 1.17437 0.81404 0.76814 0.52878 0.90604 0.93353 0.75694 0.00582 0.18772 0.21670 1.17435 0.81406 0.75249 0.51310 0.91650 0.92578 0.78692 0.05040 0.06201 0.21127 1.17437 0.81409 0.75332 0.52438 0.90851 0.94234 0.76999 -0.02628 0.12605 0.22568 1.17452 0.81398 0.75526 0.63394 0.77314 0.94375 0.81213 -0.04253 -0.01724 0.24793 1.17438 0.81432 0.78460 0.38590 0.85193 0.89417 0.84365 0.06341 0.09133 0.22389 1.17443 0.81426 0.79118 0.39222 0.82354 0.93014 0.82200 0.08110 0.10384 0.21152 0.50894 0.20432 0.50920 0.25203 0.50586 0.20638 0.50965 0.22347 0.50813 0.21887 0.50517 0.20794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl N N N N C C C C C C C C C H H H H H H -0.034060 -0.018028 -0.220467 -0.010378 -0.099712 -0.096295 0.538419 -0.289446 -0.331998 -0.292083 -0.206866 -0.212445 -0.094889 -0.127567 -0.144233 0.286744 0.238763 0.287759 0.266879 0.273008 0.286896 0.00000 2.19227841e+00 -1.72737354e-01 -4.76514393e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5722 -0.4391 -0.0121 5.5895 -141.1397 -92.0901 -102.4992 0.3706 0.0360 0.0816 -29.2300 19.8196 9.4104 0.3706 0.0360 0.0816 107.1005 -56.0658 -1.2125 -44.3843 -8.2765 -0.5780 -51.5385 -12.0064 -0.5973 0.1542 -8354.8153 -1124.9063 -107.0672 100.7953 5.3479 3.8581 -5.1567 2.9010 -6.2551 -1284.9707 -1163.7626 -228.4229 -1.1130 0.5032 8.1121 0 -1484.6933331 6.604E-9 1.358E-4 -21.7317913,14.7353586,6.9964326,0.2755541,0.0267596,0.060675 C01 [X(C9H6Cl2N4)] 2.1922784 -0.1727374 -0.0047651 @ -0.000037424 0.000141892 0.000005311 0.000155324 -0.000034498 0.000003145 -0.000050992 0.000014717 -0.000030289 -0.000028431 -0.000138988 -0.000001529 -0.000092826 0.000295465 0.000521974 0.000082330 -0.000026344 -0.000556800 -0.000173196 0.000066895 0.000074349 0.000067530 -0.000139286 0.000010734 0.000119423 -0.000072229 0.000021050 0.000058925 0.000024915 -0.000187919 0.000000402 -0.000026344 -0.000020982 -0.000033136 -0.000039944 0.000007240 -0.000163171 0.000058073 -0.000003563 0.000005370 -0.000007793 -0.000259192 0.000163714 -0.000142634 0.000356182 -0.000018112 0.000022381 0.000006961 -0.000026876 0.000006335 0.000054001 -0.000004098 -0.000011276 -0.000001119 -0.000000616 0.000005106 -0.000005994 -0.000025363 0.000012371 -0.000018745 0.000001223 -0.000008814 0.000025183 235.02909999999986 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000248092 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.02909999999986 0 1 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3580.inp" -scrdir="/scratch/" chk=000248092-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 000248092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000557 0.000137 0.036438 0.009141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.283355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.9705495585 178 408 178 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 21 21 21 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 0 235.02909999999986 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525668 0.000000 5.228307 8.230066 0.000000 4.459703 6.849912 1.399000 0.000000 6.590994 10.369184 2.253849 3.633597 0.000000 7.339816 10.412058 2.257151 3.572335 1.446635 0.000000 2.827562 4.645191 3.687097 2.403859 5.740507 5.934883 0.000000 1.826306 4.081614 4.859943 3.707817 6.713005 7.112833 1.421354 0.000000 4.133120 4.092855 4.244177 2.845243 6.467525 6.353424 1.426842 2.430117 0.000000 3.143944 6.112629 2.333650 1.317281 4.284682 4.587307 1.467450 2.526324 2.517969 0.000000 2.763597 2.778974 6.137068 4.884353 8.079250 8.393267 2.480653 1.407026 2.830776 3.826872 0.000000 4.640366 2.790827 5.648083 4.249118 7.867928 7.744924 2.472968 2.814722 1.403937 3.813112 2.465971 0.000000 4.076643 1.812537 6.439634 5.072211 8.560770 8.643393 2.832657 2.412320 2.422594 4.300092 1.408008 1.412532 0.000000 5.266387 9.114678 1.406723 2.581095 1.343628 2.248378 4.470320 5.382349 5.322358 3.003418 6.758839 6.704523 7.302300 0.000000 6.614852 9.185670 1.400217 2.436174 2.235602 1.340578 4.840028 6.118051 5.100472 3.620611 7.320489 6.475120 7.446312 2.229541 0.000000 4.989237 4.966287 3.812697 2.485881 6.064964 5.726947 2.162795 3.414187 1.093851 2.702583 3.924439 2.175739 3.423461 5.066942 4.413083 0.000000 2.628880 6.685122 2.616501 2.136796 4.072291 4.715725 2.196141 2.725791 3.484751 1.100933 4.130455 4.666743 4.899520 2.728694 4.014041 3.791028 0.000000 2.876910 2.919861 7.037736 5.850040 8.865865 9.291781 3.468040 2.179352 3.923118 4.704637 1.092342 3.457316 2.183763 7.527366 8.277285 5.016765 4.820953 0.000000 5.733139 2.923908 6.285142 4.907662 8.536335 8.250465 3.465044 3.907713 2.177876 4.694511 3.451885 1.093037 2.180094 7.453202 6.934598 2.523528 5.628491 4.355430 0.000000 4.557299 8.949034 2.219053 3.006145 2.154326 3.299987 4.357415 5.007842 5.441649 2.944311 6.414077 6.757360 7.149511 1.085620 3.281776 5.402960 2.285487 7.061979 7.617857 0.000000 7.146914 9.036942 2.184028 2.717618 3.296328 2.171469 5.013486 6.386652 4.963746 4.024990 7.460029 6.260010 7.379483 3.270636 1.085639 4.100466 4.646953 8.479579 6.556134 4.285893 0.000000 C9H6Cl2N4 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 0 235.02909999999986 AuxInfo=1/0/N:9,12,11,10,14,15,7,13,8,2,1,5,6,4,3/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClClNN2N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;;s1s7;s7;s4s7;s8;s9;s2s11s12;s3s5;s3s6;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0905232 0.1891655 0.1612034 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= 6105 NPrTT= 30712 LenC2= 5196 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.04D-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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1484.50416690789 -1484.45971432394 0.044452583949 -1484.62620667196 -0.166492348019 -1484.55214078333 0.074065888626 -1484.68815413457 -0.136013351242 -1484.69251405976 -0.004359925185 -1484.69323876420 -0.000724704437 -1484.69330879166 -0.000070027466 -1484.69332433137 -0.000015539713 -1484.69332117126 0.000003160113 -1484.69332082733 0.000000343936 -1484.69332128672 -0.000000459392 -1484.69332141339 -0.000000126675 -1484.69332145655 -0.000000043156 -1484.69332145804 -0.000000001488 -1484.69332145827 -0.000000000236 -1484.69332145829 -0.000000000014 -1484.69332145828 0.000000000005 -1484.69332146 18 1.479592614150e+03 -5.581108836401e+03 1.575852351235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780472. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 9.38D+02 2.68D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 2.27D+02 3.70D+00. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 9.46D-01 1.59D-01. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 1.82D-03 6.06D-03. 61 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.56D-07 7.28D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.20D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.12D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.553 3.159 148.689 -0.018 0.120 53.450 567.797 -6.799 314.394 -0.034 0.314 78.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.100S 2018-01-28T00:39:56.000+01:00 -100.73980 -100.73333 -14.12127 -14.08500 -14.03693 -14.03305 -10.01044 -10.00610 -9.98996 -9.98296 -9.97973 -9.97148 -9.96030 -9.95427 -9.95393 -9.21876 -9.21229 -7.04455 -7.03819 -7.03071 -7.03048 -7.02439 -7.02374 -1.01575 -0.93682 -0.85961 -0.82557 -0.81368 -0.78164 -0.76748 -0.72396 -0.71159 -0.64475 -0.60372 -0.59716 -0.56982 -0.55333 -0.53168 -0.49534 -0.46442 -0.44831 -0.44717 -0.43799 -0.43757 -0.42509 -0.42340 -0.40248 -0.37316 -0.36267 -0.36203 -0.34148 -0.31231 -0.30896 -0.29725 -0.28795 -0.28042 -0.26327 -0.26262 -0.26036 -0.23905 -0.22097 -0.13239 -0.08408 -0.06383 -0.05715 -0.03094 -0.02330 -0.02112 0.04408 0.06356 0.06453 0.07763 0.09374 0.10604 0.11503 0.12028 0.13616 0.14230 0.15933 0.17562 0.19953 0.21729 0.22012 0.23169 0.24273 0.25274 0.25636 0.26863 0.27647 0.28073 0.29614 0.30300 0.30980 0.31879 0.32235 0.33473 0.34222 0.35114 0.35724 0.35825 0.36687 0.36839 0.37767 0.39115 0.39651 0.39732 0.42487 0.45654 0.46744 0.47826 0.48586 0.49050 0.50291 0.50316 0.50394 0.54236 0.55501 0.57397 0.58647 0.58943 0.59652 0.61078 0.62115 0.65361 0.65499 0.67446 0.67774 0.70198 0.71283 0.72231 0.73393 0.73856 0.78606 0.80780 0.82771 0.86933 0.90236 0.91403 0.94259 0.96746 0.97410 0.98765 1.00793 1.07764 1.08524 1.14073 1.17339 1.18769 1.22020 1.23153 1.28735 1.31973 1.39982 1.45128 1.50710 5.83945 5.84980 5.87214 5.87786 5.88184 5.90111 8.74912 8.82765 22.21850 22.40501 22.43230 22.45888 22.53204 22.55487 22.63455 22.65876 22.73503 31.35440 31.44302 31.47862 31.49140 217.64458 217.73836 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 Cl Cl N N N N C C C C C C C C C H H H H H H -0.034055 -0.018039 -0.220484 -0.010384 -0.099712 -0.096299 0.538432 -0.289452 -0.331983 -0.292073 -0.206870 -0.212448 -0.094877 -0.127561 -0.144227 0.286736 0.238760 0.287758 0.266876 0.273003 0.286898 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 Cl N N N N C C C C C C C C C -0.034055 -0.018039 -0.220484 -0.010384 -0.099712 -0.096299 0.538432 -0.289452 -0.045247 -0.053313 0.080888 0.054427 -0.094877 0.145442 0.142672 0.00000 -2.19473283e+00 -1.37386305e-01 8.76729435e-04 2.92552869e+02 3.15850275e+00 1.48688769e+02 -1.81580561e-02 1.20151772e-01 5.34502498e+01 -0.0024 -0.0019 0.0011 1.5315 3.6110 6.8001 26.0717 46.2771 62.9888 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 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 26.0340 46.2760 62.9684 110.7524 155.9429 166.8969 169.4181 199.0753 235.3957 293.4963 361.1750 378.7917 383.8906 450.5713 460.4301 516.5894 552.6763 623.9037 637.0859 641.7353 689.7424 718.0882 746.9542 771.4768 801.9522 840.4418 856.7382 870.0452 874.5806 893.9572 958.7681 986.6997 1016.6157 1024.1517 1082.6613 1119.4757 1139.2107 1171.6078 1219.9815 1229.6547 1264.0237 1286.0781 1347.0678 1369.1011 1389.4374 1404.5293 1424.2803 1462.6215 1548.1342 1580.0069 1593.5512 3073.7190 3162.0613 3182.4824 3186.5814 3256.1705 3265.4243 4.6368 9.5166 10.7408 9.1187 4.1228 16.2846 4.6310 9.5593 10.2507 4.7532 7.4855 5.8450 11.6498 7.7771 3.5598 5.6316 4.3006 2.6431 6.8462 7.5511 8.7860 3.8818 1.3640 8.1594 1.5402 1.3574 5.1917 1.4050 6.8610 7.9950 1.5147 1.3795 3.3406 3.7803 2.5481 2.3549 1.4209 1.3496 1.8801 6.3317 2.0698 2.0818 3.9648 2.4710 5.2770 3.4901 3.4173 3.1016 8.4558 6.1536 7.3908 1.0895 1.0889 1.0968 1.0942 1.0977 1.1024 0.0019 0.0120 0.0251 0.0659 0.0591 0.2673 0.0783 0.2232 0.3347 0.2412 0.5753 0.4941 1.0115 0.9302 0.4446 0.8855 0.7740 0.6062 1.6372 1.8322 2.4627 1.1794 0.4484 2.8612 0.5836 0.5649 2.2452 0.6266 3.0920 3.7644 0.8204 0.7913 2.0342 2.3362 1.7597 1.7388 1.0864 1.0915 1.6487 5.6408 1.9484 2.0288 4.2389 2.7289 6.0023 4.0565 4.0844 3.9093 11.9404 9.0510 11.0580 6.0646 6.4149 6.5451 6.5461 6.8571 6.9259 0.0755 2.9274 3.0529 0.5687 1.5017 0.0358 1.6099 3.6176 0.1933 18.4050 18.8689 8.1075 5.0113 14.8757 6.3609 20.8501 4.0486 33.5296 0.7579 0.7921 21.5272 0.2027 6.2093 51.1770 39.0223 33.8472 3.5707 18.9304 11.4149 0.7273 26.3195 5.0142 168.6929 38.8964 65.2085 117.6635 35.8404 7.4461 11.5919 5.5323 2.3340 40.1818 15.8871 0.5129 21.8940 5.2874 197.6297 32.6235 20.4199 20.1250 128.2897 21.5817 0.0639 1.3858 1.0821 2.1309 1.2363 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 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