Gaussian 09 GINC-KIMIK2028 CBGUSER 000075581 EM64L-G09RevD.01 10-Jun-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 120.107 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4196.inp" -scrdir="/scratch/" chk=000075581.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 2 3 6 4 7 5 10 5 11 12 8 13 9 14 9 15 16 17 18 1.407 1.4633 1.3835 1.4631 1.3844 1.4519 1.3364 1.3431 1.0774 1.0791 1.3973 1.0843 1.3975 1.0847 1.4061 1.0869 1.0869 1.0856 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 8 2 2 9 6 6 9 7 7 8 3 3 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 6 4 7 7 5 10 10 5 11 11 4 12 12 8 13 13 9 14 14 9 15 15 8 16 16 17 18 18 105.1992 121.399 133.4018 109.7683 120.9765 129.2551 107.514 126.6936 125.7924 107.8522 124.8618 127.286 109.6663 124.7394 125.5943 117.8462 121.8319 120.3218 118.0295 121.5007 120.4698 120.8836 119.6623 119.4541 120.8652 119.6693 119.4655 121.1193 121.7978 117.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 10 10 1 1 5 5 2 2 11 11 1 1 13 13 2 2 14 14 6 6 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 4 7 4 7 5 10 5 10 8 13 8 13 5 11 5 11 9 14 9 14 4 12 4 12 17 18 17 18 3 12 3 12 9 15 9 15 8 16 8 16 7 16 7 16 -0.0004 179.9494 -179.93 0.0197 -0.0109 -179.9813 179.9065 -0.0639 -0.0287 179.9721 -179.9353 0.0656 0.0124 179.992 -179.932 0.0476 0.0047 -179.985 179.9436 -0.0461 0.0193 -179.9913 179.99 -0.0206 179.9837 -0.019 0.0185 -179.9842 -0.0192 179.9915 -179.9982 0.0125 0.0142 -179.9861 -179.9866 0.013 -0.019 -179.9983 179.9709 -0.0084 0.0097 179.989 -179.99 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2843 LenP2D= 10623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.78D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01504 0.01689 0.01882 0.01947 0.02017 0.02052 0.02054 0.02084 0.02093 0.02212 0.02219 0.02228 0.02336 0.02929 0.02929 0.14441 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16217 0.21663 0.22154 0.22603 0.23136 0.24985 0.26887 0.33937 0.35045 0.35179 0.35219 0.35331 0.35410 0.35448 0.35598 0.36134 0.36381 0.37044 0.39305 0.42810 0.43984 0.45677 0.47373 0.49262 0.54668 0.59338 RFO step: Lambda=-4.85823044D-06. 1 2 3 0.00134787 0.00000140 0.00000000 0.00000107 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.70990 2.82062 2.65610 2.79480 2.66236 2.80250 2.58161 2.60679 2.06477 2.06379 2.68320 2.07212 2.68183 2.07060 2.67753 2.07068 2.07093 2.07035 2.07109 1.87457 2.10376 2.30485 1.88567 2.10688 2.29064 1.84886 2.22807 2.20626 1.90430 2.16963 2.20925 1.91137 2.15997 2.21184 2.07263 2.11640 2.09415 2.06870 2.11246 2.10203 2.10637 2.09040 2.08642 2.10802 2.09180 2.08336 2.11862 2.12756 2.03700 -0.00002 3.14134 -3.14130 0.00006 -0.00002 3.14158 3.14121 -0.00037 -0.00007 3.14153 -3.14127 0.00034 0.00006 -3.14154 -3.14127 0.00032 -0.00001 -3.14159 3.14129 -0.00029 0.00006 3.14154 -3.14154 -0.00006 3.14152 -0.00006 -0.00006 3.14154 -0.00007 -3.14155 3.14152 0.00004 0.00004 -3.14156 -3.14156 0.00002 -0.00002 3.14158 3.14156 -0.00003 0.00000 3.14159 -3.14158 0.00000 0.00021 -0.00029 -0.00044 -0.00043 -0.00004 0.00042 -0.00020 -0.00031 0.00003 -0.00007 0.00026 -0.00005 -0.00015 0.00004 -0.00034 -0.00005 0.00003 -0.00003 -0.00005 0.00024 0.00018 -0.00042 -0.00022 -0.00030 0.00052 -0.00026 0.00027 0.00000 0.00027 0.00011 -0.00038 -0.00003 -0.00018 0.00021 -0.00003 -0.00010 0.00013 0.00015 -0.00002 -0.00012 -0.00006 -0.00003 0.00009 0.00006 -0.00020 0.00015 -0.00004 -0.00007 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00070 -0.00028 -0.00032 -0.00067 0.00047 -0.00067 -0.00063 0.00029 0.00007 -0.00034 0.00022 -0.00007 0.00010 -0.00040 0.00003 0.00000 0.00004 0.00009 -0.00047 0.00097 -0.00050 0.00034 -0.00088 0.00054 0.00045 -0.00035 -0.00009 0.00009 0.00069 -0.00079 -0.00041 -0.00001 0.00042 -0.00038 0.00017 0.00021 0.00018 -0.00046 0.00028 -0.00034 -0.00022 0.00057 0.00045 -0.00053 0.00008 -0.00040 -0.00018 0.00058 0.00000 0.00005 -0.00007 -0.00002 0.00000 -0.00002 0.00008 0.00006 0.00003 0.00003 -0.00006 -0.00006 0.00000 0.00001 -0.00005 -0.00005 0.00000 -0.00002 0.00006 0.00004 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00069 -0.00035 -0.00082 -0.00123 0.00036 0.00106 0.00006 -0.00023 -0.00007 -0.00025 0.00090 -0.00029 -0.00033 0.00009 -0.00064 -0.00017 0.00012 -0.00009 -0.00020 0.00152 0.00023 -0.00174 -0.00133 -0.00077 0.00210 -0.00133 0.00137 -0.00004 0.00112 0.00077 -0.00189 0.00002 -0.00127 0.00125 0.00012 -0.00088 0.00075 0.00060 0.00029 -0.00089 -0.00013 -0.00014 0.00026 -0.00006 -0.00105 0.00111 -0.00001 -0.00040 0.00041 0.00002 0.00014 -0.00015 -0.00003 0.00004 0.00000 0.00023 0.00019 0.00004 0.00003 -0.00018 -0.00019 -0.00007 -0.00004 -0.00021 -0.00018 0.00001 0.00000 0.00016 0.00016 -0.00008 0.00002 -0.00004 0.00006 0.00006 0.00004 0.00001 -0.00001 0.00009 -0.00001 0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00060 -0.00106 -0.00111 -0.00154 -0.00031 0.00153 -0.00060 -0.00086 0.00021 -0.00019 0.00055 -0.00007 -0.00039 0.00019 -0.00104 -0.00014 0.00012 -0.00005 -0.00011 0.00105 0.00120 -0.00224 -0.00099 -0.00164 0.00264 -0.00088 0.00102 -0.00013 0.00122 0.00146 -0.00268 -0.00039 -0.00128 0.00166 -0.00026 -0.00071 0.00097 0.00078 -0.00018 -0.00061 -0.00047 -0.00036 0.00083 0.00039 -0.00157 0.00118 -0.00041 -0.00058 0.00099 0.00002 0.00019 -0.00022 -0.00005 0.00003 -0.00003 0.00031 0.00025 0.00006 0.00006 -0.00024 -0.00025 -0.00007 -0.00003 -0.00026 -0.00023 0.00001 -0.00002 0.00022 0.00020 -0.00007 0.00002 -0.00002 0.00008 0.00007 0.00005 0.00000 -0.00002 0.00009 -0.00001 0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 2.71050 2.81956 2.65499 2.79325 2.66206 2.80403 2.58101 2.60593 2.06498 2.06361 2.68375 2.07205 2.68144 2.07079 2.67649 2.07054 2.07105 2.07030 2.07098 1.87562 2.10496 2.30261 1.88467 2.10524 2.29328 1.84798 2.22908 2.20612 1.90552 2.17110 2.20657 1.91099 2.15869 2.21351 2.07238 2.11569 2.09512 2.06949 2.11228 2.10142 2.10590 2.09004 2.08725 2.10841 2.09023 2.08455 2.11821 2.12697 2.03800 0.00000 3.14154 -3.14152 0.00001 0.00001 3.14155 3.14152 -0.00012 -0.00001 3.14159 -3.14152 0.00009 -0.00001 -3.14157 -3.14154 0.00009 0.00000 3.14158 3.14151 -0.00009 -0.00001 3.14157 -3.14156 0.00002 3.14159 -0.00001 -0.00006 3.14152 0.00002 -3.14156 3.14157 -0.00001 0.00000 3.14159 3.14159 -0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000159 0.005508 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.265166e-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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 2 3 6 4 7 5 10 5 11 12 8 13 9 14 9 15 16 17 18 1.434 1.4926 1.4055 1.4789 1.4089 1.483 1.3661 1.3795 1.0926 1.0921 1.4199 1.0965 1.4192 1.0957 1.4169 1.0958 1.0959 1.0956 1.096 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 8 2 2 9 6 6 9 7 7 8 3 3 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 6 6 4 7 7 5 10 10 5 11 11 4 12 12 8 13 13 9 14 14 9 15 15 8 16 16 17 18 18 107.405 120.5368 132.0583 108.0407 120.7153 131.244 105.932 127.6588 126.4092 109.1086 124.3107 126.5807 109.5137 123.7572 126.7291 118.7532 121.2607 119.986 118.5279 121.0349 120.4372 120.686 119.771 119.5431 120.7808 119.8513 119.3679 121.3882 121.9 116.7118 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 10 10 1 1 5 5 2 2 11 11 1 1 13 13 2 2 14 14 6 6 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 4 7 4 7 5 10 5 10 8 13 8 13 5 11 5 11 9 14 9 14 4 12 4 12 17 18 17 18 3 12 3 12 9 15 9 15 8 16 8 16 7 16 7 -0.001 179.9857 -179.9833 0.0034 -0.0014 179.9991 179.9781 -0.0213 -0.0043 179.9966 -179.9816 0.0193 0.0032 -179.9969 -179.9816 0.0183 -0.0007 180.0002 179.9826 -0.0166 0.0034 179.9971 -179.9971 -0.0034 179.9958 -0.0035 -0.0036 179.9971 -0.0041 -179.9975 179.996 0.0025 0.0025 180.0021 180.0017 0.0013 -0.0011 -180.0008 -180.002 -0.0016 0.0002 179.9998 -179.9994 -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 0 120.107 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.407002 0.000000 1.463276 2.280435 0.000000 2.347913 1.463069 2.285744 0.000000 2.351144 2.269247 1.451894 1.343149 0.000000 1.383485 2.433513 2.614806 3.663355 3.719962 0.000000 2.429237 1.384377 3.608425 2.573007 3.618240 2.840317 0.000000 2.381712 2.769435 3.812520 4.215148 4.655628 1.397332 2.438513 0.000000 2.765378 2.384876 4.194984 3.795052 4.615941 2.438626 1.397458 1.406148 0.000000 2.502863 3.580885 1.336443 3.567798 2.482686 3.213143 4.855674 4.579903 5.247691 0.000000 3.376758 2.259038 3.334702 1.077362 2.172095 4.633796 2.960859 5.000658 4.326427 4.575697 0.000000 3.390310 3.317898 2.248994 2.157695 1.079081 4.733539 4.632089 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-0.00561 -0.00425 -0.03640 0.06198 -0.05081 0.01665 0.02800 -0.01682 -0.01856 0.00001 0.10974 -0.10800 -0.08118 0.00012 0.07936 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00007 -0.00007 -0.75092 0.21693 -0.24886 -0.12828 -0.00033 -0.21502 -0.05180 -0.36062 0.17243 0.76110 0.26336 -0.32681 -1.59643 -0.45465 0.88637 -0.00030 -0.52712 0.00012 -0.00016 -1.66242 0.46711 -0.05154 0.00055 -0.00510 -0.39813 -0.52444 0.02103 -0.56363 -0.00301 -0.36431 -0.15315 -0.01409 -0.00325 0.00095 -0.70842 0.01180 -0.31960 -0.00226 -0.28269 -0.00470 1.75648 -2.24727 -0.04432 -0.22723 0.44479 -0.71687 -0.78784 -0.18878 -0.19225 -0.82145 -0.22703 -0.98281 0.24185 0.42530 0.55440 0.44828 -0.01150 -0.71987 0.16888 -0.74407 -0.69355 -1.48233 -1.47023 -1.32928 -2.88252 0.16024 1.34291 -0.05435 -0.06984 -0.06145 0.04196 0.00459 0.08429 -0.07184 0.03964 -0.12678 0.03611 -0.07576 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17427 0.81371 0.75520 0.42605 0.91625 0.93679 0.79443 -0.02077 -0.10770 0.21472 1.17432 0.81378 0.75953 0.40304 0.93779 0.91696 0.77726 -0.11107 -0.23063 0.21820 1.17439 0.81383 0.76992 0.31071 0.92164 0.93685 0.75960 -0.22955 -0.17305 0.20672 1.17437 0.81400 0.75701 0.52436 0.91720 0.95564 0.75515 0.09892 0.18550 0.23807 1.17434 0.81402 0.75411 0.52671 0.95723 0.90614 0.77680 0.18178 0.09330 0.24927 1.17432 0.81401 0.75248 0.52491 0.92908 0.95026 0.76366 0.05537 0.17254 0.23638 1.17432 0.81402 0.75172 0.53585 0.93315 0.94627 0.76557 0.05341 0.21525 0.24456 1.17438 0.81415 0.75517 0.50461 0.92768 0.92879 0.76616 0.05644 0.06799 0.25038 1.17439 0.81414 0.75667 0.50642 0.94357 0.91791 0.75673 0.15183 -0.02798 0.24431 1.17437 0.81410 0.75348 0.64017 0.95672 0.95806 0.71985 0.25494 0.20669 0.26218 0.52029 0.22117 0.51950 0.22452 0.52130 0.23597 0.52118 0.22790 0.52013 0.24965 0.52043 0.24960 0.51780 0.24218 0.51841 0.25143 0.3617 0.1693 0.0022 0.3994 -50.1109 -49.8017 -63.8875 0.5727 0.0006 -0.0014 4.4892 4.7983 -9.2875 0.5727 0.0006 -0.0014 0.9796 -3.2861 -0.0111 -1.3852 -0.3333 0.0229 -0.4904 -1.4951 0.0060 -0.0032 -991.7668 -508.3540 -72.1594 -6.4377 0.0167 -5.7175 -0.0093 -0.0011 0.0028 -259.5912 -226.7050 -121.7557 -0.0031 -0.0022 -2.0445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.434016 0.000000 1.492606 2.358978 0.000000 2.357389 1.478942 2.338577 0.000000 2.375384 2.329353 1.483019 1.379455 0.000000 1.405546 2.465797 2.648429 3.693236 3.764532 0.000000 2.470861 1.408862 3.702202 2.630492 3.709251 2.867770 0.000000 2.431393 2.817194 3.882677 4.273820 4.735582 1.419887 2.465701 0.000000 2.819127 2.430782 4.286549 3.864980 4.713073 2.465168 1.419165 1.416890 0.000000 2.566280 3.687620 1.366132 3.653309 2.543760 3.269031 4.972956 4.664865 5.356461 0.000000 3.403095 2.280975 3.399606 1.092628 2.212061 4.680067 3.027716 5.074923 4.410752 4.672697 0.000000 3.426194 3.391058 2.278601 2.213030 1.092112 4.787866 4.739822 5.816565 5.796185 2.907055 2.683731 0.000000 2.185743 3.467948 2.979346 4.542007 4.332845 1.096516 3.964221 2.185108 3.455825 3.122738 5.585819 5.251030 0.000000 3.469870 2.185689 4.542792 2.953867 4.240760 3.963474 1.095715 3.458430 2.188636 5.871572 2.945871 5.165967 5.059902 0.000000 3.425962 3.912871 4.809861 5.368037 5.777320 2.182162 3.452657 1.095758 2.177002 5.416504 6.166154 6.846562 2.511995 4.355842 0.000000 3.914886 3.427100 5.380844 4.792403 5.745926 3.451415 2.182488 2.175210 1.095889 6.446118 5.190387 6.817277 4.350964 2.519733 2.494625 0.000000 3.549106 4.496186 2.150742 4.139363 2.828807 4.358605 5.852859 5.744843 6.366489 1.095583 5.040580 2.763675 4.198596 6.669168 6.511706 7.461457 0.000000 2.868227 4.209705 2.156359 4.489287 3.534817 3.076248 5.335730 4.488994 5.434617 1.095975 5.555925 3.994714 2.571340 6.332725 5.050918 6.484032 1.865724 0.000000 2.6755675 1.2642385 0.8585589 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= 115 115 115 116 116 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2843 LenP2D= 10567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.18D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -385.144940527737 -385.200099881665 -0.055159353928 -385.290533257040 -0.090433375375 -385.285926663393 0.004606593647 -385.294580162152 -0.008653498759 -385.294881144248 -0.000300982096 -385.294892510634 -0.000011366386 -385.294896427480 -0.000003916846 -385.294902984347 -0.000006556868 -385.294903050493 -0.000000066146 -385.294903054206 -0.000000003713 -385.294903106144 -0.000000051938 -385.294903107292 -0.000000001147 -385.294903107359 -0.000000000067 -385.294903107372 -0.000000000013 -385.294903107372 0.000000000000 -385.294903107 16 3.839734228041e+02 -1.811326380978e+03 5.836160620295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24063067. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42314635e-01 6.66022512e-02 8.83612006e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009681012 -0.004483367 0.000042460 -0.005710783 -0.017769270 0.000014291 -0.001098870 0.005022885 0.000021175 -0.020377250 -0.011686968 -0.000007226 0.028269325 -0.000559083 -0.000025908 0.002121623 0.009459987 -0.000037452 -0.008872129 -0.008621331 -0.000020787 -0.013517709 0.003338629 -0.000010264 -0.011930845 0.003743418 0.000017595 0.017552378 0.019894478 -0.000006226 -0.000835785 -0.010192576 0.000000460 0.009608372 -0.000030117 0.000003266 0.002467456 0.007602676 0.000001505 -0.001940236 -0.007234700 -0.000001823 -0.004630678 0.004010016 0.000007574 -0.006263852 -0.000677779 -0.000001555 0.007010720 0.000777697 0.000008146 -0.001532747 0.007405404 -0.000005231 0.028269325 0.008212592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -385.302919563675 -385.302939484448 -0.000019920773 -385.302932531550 0.000006952898 -385.302941430539 -0.000008898989 -385.302950497853 -0.000009067315 -385.302950366123 0.000000131730 -385.302950589640 -0.000000223516 -385.302950608121 -0.000000018481 -385.302950628082 -0.000000019961 -385.302950628540 -0.000000000458 -385.302950628555 -0.000000000015 -385.302950628558 -0.000000000003 -385.302950629 12 3.832383616764e+02 -1.794991025696e+03 5.758812514895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24061971. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 O O O O O O O O O O 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 -9.924173 -9.911175 -9.909577 -9.908786 -9.908674 -9.908240 -9.905872 -9.905168 -9.904815 -9.904653 -0.803086 -0.745191 -0.696708 -0.664166 -0.645118 -0.575555 -0.547104 -0.512601 -0.491427 -0.446836 -0.419310 -0.416425 -0.392946 -0.372458 -0.364000 -0.351571 -0.350271 -0.323191 -0.304886 -0.290496 -0.289907 -0.250662 -0.211061 -0.193547 -0.095291 -0.042136 0.000391 0.051373 0.088925 0.104115 0.123465 0.124148 0.127780 0.134409 0.139890 0.147508 0.157685 0.175236 0.196664 0.204425 0.231112 0.235627 0.238020 0.262715 0.273723 0.293145 0.308178 0.325524 0.332949 0.342860 0.351694 0.354790 0.357941 0.360836 0.367368 0.381006 0.394939 0.396168 0.409279 0.410478 0.429040 0.430387 0.437197 0.439601 0.475077 0.483063 0.502085 0.528269 0.542967 0.555522 0.609939 0.621839 0.627135 0.654267 0.691613 0.733626 0.749357 0.781467 0.816141 0.893144 0.920922 0.939730 0.956243 0.979651 0.995323 1.007900 1.109021 1.120799 1.155676 1.171731 1.214678 1.234027 1.246202 1.300397 1.389026 1.455089 22.259382 22.476742 22.526107 22.584851 22.588815 22.672984 22.684962 22.714561 22.741877 22.794118 15.954972 15.955253 15.953454 15.954612 15.952465 15.955318 15.956366 15.955139 15.955219 15.956453 1.476833 1.507980 1.581091 1.623230 1.650430 1.492262 1.503506 1.432083 1.217516 1.185681 1.244888 1.281903 1.182456 1.377841 1.286914 0.911914 1.393768 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17434 0.81376 0.75198 0.48179 0.90037 0.92363 0.78460 -0.03945 -0.11835 0.22151 1.17438 0.81385 0.75731 0.43614 0.92559 0.90477 0.77158 -0.11301 -0.22024 0.22197 1.17446 0.81390 0.76641 0.36674 0.90492 0.92170 0.75034 -0.22332 -0.16168 0.21226 1.17443 0.81405 0.75636 0.54720 0.90077 0.94477 0.74778 0.09330 0.18264 0.24660 1.17441 0.81408 0.75369 0.55017 0.94384 0.88747 0.76915 0.17462 0.09696 0.25912 1.17438 0.81404 0.75168 0.54925 0.91701 0.94028 0.75642 0.05434 0.16438 0.24256 1.17437 0.81407 0.75049 0.55482 0.91664 0.93739 0.76229 0.04903 0.20660 0.25109 1.17441 0.81418 0.75494 0.51846 0.91776 0.92251 0.76163 0.05733 0.06515 0.25404 1.17443 0.81417 0.75650 0.51910 0.93555 0.90946 0.75284 0.14437 -0.02497 0.24839 1.17442 0.81415 0.75289 0.64976 0.94662 0.94542 0.71606 0.24751 0.20007 0.26976 0.51373 0.23606 0.51317 0.23902 0.51608 0.25017 0.51581 0.23947 0.51588 0.25881 0.51605 0.25880 0.51269 0.24908 0.51290 0.26055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C H H H H H H H H 0.105821 0.327658 0.474249 -0.407911 -0.423519 -0.364341 -0.416784 -0.240396 -0.229850 -0.716661 0.250208 0.247809 0.233751 0.244725 0.225314 0.225147 0.238229 0.226550 0.00000 1.34187064e-01 9.16303117e-02 1.28345977e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3411 0.2329 0.0003 0.4130 -49.5841 -49.7487 -64.6081 0.7624 0.0003 -0.0005 5.0628 4.8983 -9.9611 0.7624 0.0003 -0.0005 1.3067 -2.0291 -0.0451 -1.2656 0.7373 -0.0053 -0.6567 -1.0866 -0.0115 -0.0008 -1021.7006 -522.9284 -73.8188 -7.9220 0.0026 -7.2879 0.0024 -0.0076 0.0089 -267.5115 -237.0469 -126.1889 0.0023 -0.0036 -3.2932 0 -385.3029506 9.351E-9 3.389E-4 3.7641047,3.6417545,-7.4058592,0.5668267,0.000256,-0.0003427 C01 [X(C10H8)] 0.1341871 0.0916303 0.0001283 @ -0.000097775 -0.000019144 0.000016876 0.000171395 -0.001085931 0.000010474 -0.000247048 0.001098627 -0.000002927 -0.000352906 0.001002829 -0.000004308 -0.000059220 -0.001099537 -0.000008184 0.000590542 -0.000001042 -0.000008955 -0.000091032 0.000503438 -0.000005587 -0.000438559 -0.000444365 -0.000001899 0.000217686 0.000373532 -0.000002992 0.000063125 -0.000084798 0.000000843 0.000246628 -0.000025720 0.000001588 -0.000010292 0.000207649 0.000001639 0.000086353 -0.000082711 0.000001366 -0.000052808 -0.000030005 0.000001289 0.000072527 -0.000002356 0.000000713 0.000005114 -0.000181513 0.000000654 -0.000035584 -0.000056773 -0.000001010 -0.000068146 -0.000072181 0.000000421 120.107 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000075581 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2142.inp" -scrdir="/scratch/" chk=000075581-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 000075581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001076 0.000331 0.007029 0.001906 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.996101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 450.5684947340 116 272 116 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.434016 0.000000 1.492606 2.358978 0.000000 2.357388 1.478942 2.338577 0.000000 2.375384 2.329353 1.483019 1.379456 0.000000 1.405546 2.465796 2.648429 3.693235 3.764532 0.000000 2.470861 1.408862 3.702202 2.630492 3.709251 2.867770 0.000000 2.431393 2.817194 3.882677 4.273820 4.735582 1.419887 2.465701 0.000000 2.819126 2.430781 4.286549 3.864979 4.713072 2.465168 1.419165 1.416890 0.000000 2.566280 3.687620 1.366131 3.653308 2.543760 3.269031 4.972956 4.664865 5.356460 0.000000 3.403095 2.280976 3.399606 1.092629 2.212062 4.680067 3.027716 5.074923 4.410752 4.672697 0.000000 3.426195 3.391058 2.278601 2.213030 1.092112 4.787865 4.739822 5.816565 5.796184 2.907056 2.683731 0.000000 2.185742 3.467947 2.979345 4.542006 4.332844 1.096516 3.964220 2.185108 3.455825 3.122738 5.585818 5.251030 0.000000 3.469870 2.185689 4.542792 2.953866 4.240760 3.963474 1.095716 3.458431 2.188636 5.871572 2.945870 5.165966 5.059902 0.000000 3.425962 3.912870 4.809860 5.368036 5.777319 2.182162 3.452657 1.095758 2.177002 5.416503 6.166154 6.846562 2.511995 4.355843 0.000000 3.914885 3.427099 5.380844 4.792402 5.745926 3.451414 2.182488 2.175209 1.095889 6.446118 5.190387 6.817276 4.350963 2.519734 2.494624 0.000000 3.549106 4.496186 2.150742 4.139362 2.828806 4.358605 5.852859 5.744843 6.366489 1.095583 5.040580 2.763675 4.198596 6.669167 6.511705 7.461457 0.000000 2.868227 4.209704 2.156358 4.489286 3.534816 3.076248 5.335730 4.488994 5.434617 1.095975 5.555925 3.994714 2.571340 6.332725 5.050917 6.484031 1.865724 0.000000 C10H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.6755681 1.2642386 0.8585590 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= 2926 NPrTT= 15112 LenC2= 2843 LenP2D= 10567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.18D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 116 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -385.171250542048 -385.219868007064 -0.048617465016 -385.300231862138 -0.080363855074 -385.293989256525 0.006242605612 -385.302489228829 -0.008499972303 -385.302911384411 -0.000422155582 -385.302922949070 -0.000011564660 -385.302926176172 -0.000003227101 -385.302933880094 -0.000007703922 -385.302933818468 0.000000061625 -385.302933958493 -0.000000140025 -385.302933971819 -0.000000013326 -385.302933973939 -0.000000002120 -385.302933974009 -0.000000000070 -385.302933974017 -0.000000000008 -385.302933974020 -0.000000000003 -385.302933974 16 3.832384630031e+02 -1.794991253982e+03 5.758813622713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24062395. IVT= 60770 IEndB= 60770 NGot= 4160749568 MDV= 4137660508 LenX= 4137660508 LenY= 4137646611 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24058140. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.89D-15 1.75D-09 XBig12= 5.86D+02 1.42D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.89D-15 1.75D-09 XBig12= 8.80D+01 1.73D+00. 54 vectors produced by pass 2 Test12= 4.89D-15 1.75D-09 XBig12= 8.63D-01 1.15D-01. 54 vectors produced by pass 3 Test12= 4.89D-15 1.75D-09 XBig12= 3.21D-04 2.08D-03. 37 vectors produced by pass 4 Test12= 4.89D-15 1.75D-09 XBig12= 3.45D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 4.89D-15 1.75D-09 XBig12= 1.56D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 4.89D-15 1.75D-09 XBig12= 9.62D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.619 11.799 120.773 -0.001 0.002 41.145 368.410 62.488 277.942 0.000 0.003 59.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.200S 2017-06-10T08:54:03.000+02:00 -9.92417 -9.91118 -9.90958 -9.90878 -9.90867 -9.90824 -9.90587 -9.90516 -9.90481 -9.90465 -0.80308 -0.74519 -0.69671 -0.66417 -0.64512 -0.57555 -0.54710 -0.51260 -0.49142 -0.44684 -0.41931 -0.41642 -0.39295 -0.37246 -0.36400 -0.35157 -0.35027 -0.32319 -0.30488 -0.29049 -0.28990 -0.25066 -0.21106 -0.19355 -0.09529 -0.04214 0.00039 0.05137 0.08893 0.10413 0.12347 0.12415 0.12778 0.13441 0.13989 0.14751 0.15769 0.17523 0.19667 0.20443 0.23111 0.23563 0.23802 0.26273 0.27373 0.29316 0.30819 0.32556 0.33295 0.34287 0.35169 0.35481 0.35794 0.36084 0.36737 0.38100 0.39496 0.39617 0.40928 0.41048 0.42906 0.43039 0.43721 0.43961 0.47508 0.48307 0.50210 0.52827 0.54297 0.55554 0.60994 0.62184 0.62713 0.65427 0.69161 0.73363 0.74935 0.78145 0.81612 0.89314 0.92092 0.93973 0.95625 0.97965 0.99534 1.00789 1.10903 1.12081 1.15567 1.17173 1.21468 1.23403 1.24620 1.30040 1.38903 1.45509 22.25938 22.47674 22.52611 22.58485 22.58882 22.67298 22.68497 22.71456 22.74188 22.79412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C H H H H H H H H 0.105783 0.327724 0.474255 -0.407872 -0.423507 -0.364377 -0.416795 -0.240394 -0.229863 -0.716665 0.250198 0.247807 0.233745 0.244721 0.225305 0.225150 0.238232 0.226553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.105783 0.327724 0.474255 -0.157674 -0.175700 -0.130632 -0.172075 -0.015089 -0.004713 -0.251880 0.00000 -1.37298172e-01 -8.68983960e-02 1.28008824e-04 1.60618903e+02 1.17994766e+01 1.20773316e+02 -9.75379278e-04 2.33721034e-03 4.11450634e+01 -12.8779 -0.0007 -0.0006 0.0004 5.5450 12.9216 137.6391 198.4777 246.6770 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 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 137.6363 198.4763 246.6765 317.6470 407.2439 445.4801 524.6489 546.6015 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