Gaussian 09 GINC-KIMIK2133 CBGUSER 000020394 EM64L-G09RevD.01 26-Apr-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 169.56669999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12915.inp" -scrdir="/scratch/" chk=000020394.chk nprocshared=8 mem=31GB #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 000020394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 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 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 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 4 5 4 6 8 9 7 12 7 13 14 10 15 11 16 11 17 18 19 20 1.7776 1.3465 1.3528 1.4106 1.4013 1.4052 1.3921 1.3801 1.4926 1.3873 1.0876 1.0845 1.392 1.0877 1.3971 1.0885 1.3892 1.0857 1.0862 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 3 3 10 4 4 11 8 8 11 9 9 10 1 1 1 5 5 19 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 11 11 11 12 12 12 12 12 12 5 6 8 8 3 9 9 7 12 12 7 13 13 6 14 14 10 15 15 11 16 16 11 17 17 10 18 18 5 19 20 19 20 20 118.2137 118.0864 120.3332 121.5804 121.8478 120.0942 118.0581 124.1139 116.5212 119.3648 120.2021 120.7095 119.0883 117.5361 122.052 120.4119 120.3949 120.6179 118.9872 121.6193 119.796 118.5847 119.5763 120.188 120.2357 120.0182 119.9131 120.0688 110.6609 107.704 108.4344 110.5375 111.7115 107.6487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 12 12 2 2 2 7 7 7 3 3 13 13 3 3 15 15 4 4 16 16 8 8 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 3 9 7 12 2 9 2 9 7 13 7 13 10 15 10 15 11 16 11 16 6 14 6 14 1 19 20 1 19 20 5 14 5 14 11 17 11 17 10 18 10 18 9 18 9 18 0.0042 -179.9982 -0.0036 -179.9579 -0.0005 -179.9982 179.9863 -0.0113 -0.004 179.9755 -179.9907 -0.0112 -0.0001 -179.9946 179.9862 -0.0082 -179.9859 -0.0025 0.0118 179.9951 -0.0009 -179.9114 179.9522 0.0417 89.9531 -29.2777 -149.1223 -90.0035 150.7657 30.9211 0.0047 179.9167 -179.9751 -0.0631 0.0114 -179.9959 -179.994 -0.0013 -0.0007 -179.9981 -179.9842 0.0184 -0.0111 179.9863 179.9962 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3974 LenP2D= 13973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.55D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01793 0.02040 0.02056 0.02106 0.02134 0.02156 0.02166 0.02179 0.02187 0.02205 0.02215 0.02280 0.02309 0.02397 0.05066 0.07418 0.12979 0.14827 0.15958 0.16000 0.16000 0.16002 0.16022 0.16038 0.18486 0.22007 0.22369 0.22563 0.22756 0.23811 0.24520 0.24881 0.25081 0.33294 0.34267 0.34350 0.34991 0.35079 0.35098 0.35271 0.35348 0.35541 0.39388 0.41895 0.42317 0.43889 0.45180 0.45654 0.46881 0.47593 0.49187 0.53077 0.54425 RFO step: Lambda=-3.64854653D-08. 1 2 0.00040250 0.00000017 0.00000020 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.60906 2.62607 2.55144 2.73965 2.71042 2.70473 2.70457 2.71838 2.84272 2.63185 2.07155 2.06758 2.64103 2.07258 2.64097 2.06780 2.70625 2.07006 2.07002 2.07332 2.07861 2.06299 2.05015 2.08129 2.15174 2.13580 2.06564 2.08175 2.14863 2.02589 2.10863 2.08807 2.08604 2.10908 2.08071 2.08358 2.11885 2.09998 2.08000 2.10320 2.09855 2.05538 2.12925 2.10114 2.09651 2.08554 2.10366 2.09449 2.08503 1.93450 1.84523 1.81074 1.93209 1.97812 1.95506 0.00432 -3.13924 -0.00700 3.12587 -0.00101 -3.14062 3.14029 0.00067 0.00026 3.14000 -3.14102 -0.00128 -0.00052 -3.14108 3.14076 0.00019 -3.13986 -0.00024 -0.00017 3.13946 0.00635 -3.12474 -3.12612 0.02598 1.94658 -0.09525 -2.30891 -1.20352 3.03783 0.82418 -0.00271 3.12816 3.14076 -0.01156 -0.00014 -3.14101 3.14041 -0.00046 -0.00050 3.14040 -3.14003 0.00087 0.00066 -3.14025 3.14154 0.00063 -0.00002 0.00003 -0.00006 -0.00007 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00007 -0.00005 -0.00007 0.00003 0.00002 0.00005 0.00009 0.00006 -0.00006 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00008 0.00006 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00010 0.00011 0.00002 -0.00008 0.00006 -0.00002 -0.00018 0.00020 0.00002 0.00006 -0.00008 -0.00003 0.00011 -0.00009 0.00006 0.00008 0.00002 -0.00006 -0.00010 0.00002 0.00004 0.00004 -0.00001 -0.00013 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00009 0.00014 0.00110 0.00101 0.00110 0.00098 0.00089 0.00098 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00009 -0.00013 0.00000 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00008 0.00003 -0.00011 -0.00001 -0.00004 0.00005 0.00008 -0.00003 -0.00005 -0.00006 0.00003 0.00003 -0.00005 0.00004 0.00000 -0.00006 0.00009 -0.00003 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00007 0.00006 0.00011 0.00016 -0.00013 -0.00025 0.00009 0.00010 -0.00009 -0.00002 -0.00006 -0.00007 -0.00003 -0.00004 0.00003 -0.00005 0.00000 -0.00009 -0.00004 0.00011 -0.00001 0.00015 0.00009 -0.00004 0.00011 -0.00002 0.00007 0.00007 -0.00001 0.00000 -0.00017 -0.00039 -0.00008 -0.00010 -0.00032 0.00000 -0.00003 -0.00004 0.00005 0.00004 0.00006 0.00012 -0.00010 -0.00004 -0.00009 -0.00007 0.00005 0.00007 0.00001 -0.00002 -0.00005 -0.00008 -0.00029 0.00009 -0.00014 -0.00020 0.00003 0.00006 0.00005 0.00011 0.00009 -0.00005 0.00000 -0.00001 -0.00006 0.00000 -0.00007 0.00000 0.00010 0.00000 -0.00001 0.00003 0.00002 -0.00007 0.00008 -0.00002 -0.00006 0.00001 -0.00012 0.00011 0.00008 0.00002 -0.00010 -0.00005 -0.00002 0.00007 -0.00005 -0.00006 0.00011 -0.00004 0.00002 0.00003 -0.00006 -0.00017 0.00023 0.00005 0.00005 -0.00010 -0.00003 0.00015 -0.00012 0.00012 0.00014 0.00012 0.00010 -0.00022 -0.00023 0.00013 0.00014 -0.00010 -0.00015 -0.00009 -0.00010 -0.00005 -0.00006 0.00002 -0.00004 -0.00003 -0.00009 -0.00001 0.00011 0.00004 0.00015 0.00008 -0.00001 0.00009 0.00000 0.00003 0.00009 0.00008 0.00014 0.00093 0.00062 0.00103 0.00089 0.00057 0.00098 0.00001 -0.00005 0.00007 0.00001 0.00004 0.00009 -0.00008 -0.00003 -0.00005 -0.00004 0.00004 0.00005 -0.00001 -0.00003 -0.00006 -0.00007 3.60877 2.62616 2.55130 2.73945 2.71045 2.70479 2.70462 2.71849 2.84282 2.63180 2.07155 2.06758 2.64097 2.07257 2.64090 2.06780 2.70634 2.07006 2.07001 2.07335 2.07862 2.06292 2.05023 2.08128 2.15168 2.13581 2.06552 2.08186 2.14871 2.02591 2.10853 2.08802 2.08601 2.10915 2.08065 2.08352 2.11896 2.09994 2.08002 2.10323 2.09849 2.05521 2.12948 2.10118 2.09656 2.08544 2.10363 2.09465 2.08491 1.93462 1.84537 1.81087 1.93219 1.97789 1.95483 0.00445 -3.13910 -0.00710 3.12571 -0.00110 -3.14072 3.14024 0.00061 0.00028 3.13996 -3.14105 -0.00137 -0.00053 -3.14098 3.14079 0.00034 -3.13978 -0.00025 -0.00008 3.13946 0.00638 -3.12465 -3.12603 0.02612 1.94752 -0.09463 -2.30788 -1.20263 3.03841 0.82516 -0.00270 3.12811 3.14083 -0.01154 -0.00009 -3.14092 3.14034 -0.00049 -0.00055 3.14037 -3.14000 0.00092 0.00064 -3.14027 3.14148 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.002388 0.000402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.216882e-08 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 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 4 5 4 6 8 9 7 12 7 13 14 10 15 11 16 11 17 18 19 20 1.9098 1.3897 1.3502 1.4498 1.4343 1.4313 1.4312 1.4385 1.5043 1.3927 1.0962 1.0941 1.3976 1.0968 1.3975 1.0942 1.4321 1.0954 1.0954 1.0972 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 3 3 10 4 4 11 8 8 11 9 9 10 1 1 1 5 5 19 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 11 11 11 12 12 12 12 12 12 5 6 8 8 3 9 9 7 12 12 7 13 13 6 14 14 10 15 15 11 16 16 11 17 17 10 18 18 5 19 20 19 20 20 118.2009 117.4651 119.2494 123.2855 122.3721 118.3525 119.2753 123.1076 116.0747 120.8158 119.6375 119.5212 120.8412 119.2157 119.3801 121.4013 120.3199 119.1753 120.5047 120.2382 117.7648 121.9969 120.3863 120.121 119.4927 120.5309 120.0057 119.4634 110.8387 105.7236 103.7479 110.7005 113.3377 112.0164 -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 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 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 12 12 2 2 2 7 7 7 3 3 13 13 3 3 15 15 4 4 16 16 8 8 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 3 9 7 12 2 9 2 9 7 13 7 13 10 15 10 15 11 16 11 16 6 14 6 14 1 19 20 1 19 20 5 14 5 14 11 17 11 17 10 18 10 18 9 18 9 0.2473 -179.8649 -0.4012 179.0989 -0.0577 -179.9445 179.9253 0.0385 0.0149 179.9089 -179.9673 -0.0733 -0.0298 -179.9709 179.9521 0.011 -179.9008 -0.0138 -0.0095 179.8776 0.3638 -179.0346 -179.1133 1.4883 111.5311 -5.4574 -132.2905 -68.9565 174.055 47.2219 -0.1554 179.2304 179.9521 -0.6621 -0.0078 -179.9667 179.9325 -0.0264 -0.0284 179.9318 -179.9106 0.0496 0.0376 -179.9228 179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.412851 0.000000 5.126350 2.409803 0.000000 4.570092 1.346468 1.410592 0.000000 2.694432 1.352761 2.730327 2.316281 0.000000 4.648058 2.782361 1.401324 2.411378 2.366377 0.000000 3.469038 2.414309 2.417497 2.763700 1.380132 1.387314 0.000000 6.470606 3.683330 1.405243 2.442670 4.135187 2.449680 3.712063 0.000000 5.592144 2.372938 2.403160 1.392140 3.598257 3.674484 4.155707 2.775139 0.000000 7.220387 4.168230 2.427261 2.821953 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-0.02195 1.47424 -1.73537 1.15128 0.08247 -0.17543 0.38565 -0.92963 0.11968 -0.13025 -0.17289 0.10540 0.21329 0.00440 0.05940 -0.00511 -0.05798 -0.01959 0.03927 -0.06101 -0.00969 -0.11466 0.07003 -0.00305 0.02718 -0.00412 0.02281 0.00014 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22406 0.97373 1.01209 1.08275 0.92083 1.79918 1.80245 1.78698 0.22790 0.22754 0.22849 0.87479 0.91771 0.72458 0.90026 0.94921 0.60731 1.15970 0.83030 0.88673 0.74578 0.95291 1.15212 0.84085 -0.13071 0.27444 0.26835 1.17426 0.81382 0.76251 0.35216 0.94111 0.93244 0.78566 -0.14661 -0.21951 0.19391 1.17426 0.81377 0.77103 0.31530 0.90224 0.94456 0.79592 0.07209 0.07032 0.20766 1.17436 0.81402 0.76953 0.31064 0.89882 0.91408 0.77619 -0.18580 0.06666 0.22228 1.17437 0.81396 0.75880 0.52464 0.93774 0.95011 0.73698 0.01772 0.16792 0.22479 1.17431 0.81404 0.75453 0.50130 0.94492 0.93662 0.77365 0.10779 0.08579 0.23378 1.17434 0.81401 0.75355 0.54170 0.92110 0.94634 0.76504 0.05789 0.18524 0.24022 1.17436 0.81398 0.75683 0.52939 0.92514 0.95246 0.75368 0.00622 0.19765 0.22040 1.17437 0.81409 0.75583 0.52384 0.94855 0.92540 0.75655 0.15117 -0.02973 0.23539 1.17438 0.81410 0.75773 0.51792 0.93659 0.93542 0.75293 0.06272 0.03654 0.23415 1.17426 0.81405 0.72386 0.87866 0.89093 0.98478 0.80136 0.13546 0.29951 0.09837 0.51940 0.23177 0.51791 0.22875 0.51928 0.24116 0.51556 0.21911 0.52003 0.24038 0.51940 0.23998 0.50926 0.19588 0.51385 0.22395 2.2837 2.5351 -1.2316 3.6275 -72.2107 -70.2238 -79.6570 -5.0709 7.0325 1.1886 1.8198 3.8067 -5.6265 -5.0709 7.0325 1.1886 136.2106 24.0058 -19.2803 38.7128 13.5112 -24.7448 20.7420 2.8102 -6.0403 -0.4445 -2801.2531 -549.3067 -193.4126 -106.4975 166.6287 -74.5156 19.0304 61.0790 9.1299 -538.3557 -515.6263 -143.4763 14.2062 29.6519 -11.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.736056 0.000000 5.316327 2.488037 0.000000 4.884524 1.389655 1.449763 0.000000 2.820363 1.350163 2.804138 2.351040 0.000000 4.663264 2.857028 1.434293 2.465171 2.442273 0.000000 3.414465 2.452340 2.443866 2.792678 1.438507 1.392714 0.000000 6.691521 3.773423 1.431281 2.485586 4.233303 2.521715 3.775313 0.000000 6.009559 2.422495 2.485844 1.431199 3.650947 3.775996 4.223868 2.848970 0.000000 7.516613 4.234906 2.453858 2.845789 5.038838 3.786238 4.896627 1.397575 2.457113 0.000000 7.220066 3.703813 2.844513 2.452751 4.803230 4.277532 5.076365 2.455372 1.397539 1.432084 0.000000 1.909834 2.423085 4.308069 3.708562 1.504304 3.825290 2.559165 5.736277 4.843365 6.492727 6.115047 0.000000 5.390008 3.953243 2.192800 3.464779 3.447365 1.096216 2.169497 2.770592 4.670909 4.159142 4.939411 4.724578 0.000000 3.275189 3.421009 3.448817 3.885424 2.193333 2.173622 1.094119 4.687585 5.316390 5.894489 6.155823 2.766847 2.524803 0.000000 7.240004 4.667002 2.186762 3.477296 4.899455 2.763652 4.145799 1.096761 3.945730 2.170769 3.453864 6.391708 2.559642 4.885144 0.000000 6.063444 2.613322 3.465183 2.169045 3.959009 4.632492 4.829138 3.942929 1.094232 3.462425 2.184275 4.885417 5.604783 5.892750 5.039658 0.000000 8.569614 5.329988 3.448715 3.941102 6.115002 4.682225 5.883052 2.165576 3.441410 1.095429 2.189853 7.579019 4.876592 6.837256 2.504020 4.362053 0.000000 8.110432 4.584719 3.939816 3.447100 5.773247 5.372936 6.144428 3.439970 2.164293 2.189516 1.095406 7.006962 6.018808 7.229811 4.349700 2.525224 2.510173 0.000000 2.446816 2.494827 4.791179 3.882531 2.152555 4.592792 3.466081 6.175359 4.758712 6.727388 6.120374 1.097155 5.579172 3.826417 6.957835 4.555167 7.822428 6.893690 0.000000 2.419883 3.249270 4.854609 4.437493 2.187191 4.164090 2.831539 6.269442 5.629189 7.126645 6.851698 1.099951 4.926445 2.717451 6.822751 5.723567 8.193740 7.772028 1.821661 0.000000 2.2273456 0.4200544 0.3740460 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3953 LenP2D= 13826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.837568545519 -899.891262996627 -0.053694451108 -899.966736991495 -0.075473994868 -899.965470134403 0.001266857092 -899.985698594069 -0.020228459666 -899.986502168594 -0.000803574525 -899.986587625193 -0.000085456599 -899.986601550334 -0.000013925140 -899.986619958847 -0.000018408514 -899.986619945458 0.000000013389 -899.986620041621 -0.000000096163 -899.986620120516 -0.000000078895 -899.986620126925 -0.000000006409 -899.986620127061 -0.000000000136 -899.986620127090 -0.000000000029 -899.986620127101 -0.000000000011 -899.986620127 16 8.974043586751e+02 -3.527677553554e+03 1.024445883736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98462825e-01 9.97374915e-01 -4.84543714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022212733 -0.007909685 0.038161808 -0.032959160 -0.010157732 -0.005823323 0.007631433 0.020015674 0.003231770 0.003631677 0.000071309 0.001069827 -0.009484039 -0.038563578 -0.008473206 -0.011880268 0.020432453 0.000697031 0.013668800 0.032810442 0.005021754 0.019712367 0.004315828 0.002472166 0.024549952 -0.030500068 -0.000290623 0.007741251 0.026164783 0.003357020 -0.011021958 -0.025107726 -0.003745768 0.009503996 -0.000453978 -0.037477679 0.004180024 0.005049752 0.000833192 -0.005892169 0.002478008 -0.000194972 -0.000975242 0.006507692 0.000547657 -0.005050814 -0.002961898 -0.000773704 0.006223902 0.002110263 0.000949760 0.003503681 -0.005054673 -0.000026047 0.001722643 -0.004102937 -0.000037101 -0.002593341 0.004856073 0.000500438 0.038563578 0.014418976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.003708739239 -900.003768857693 -0.000060118454 -900.003768174949 0.000000682744 -900.003769318478 -0.000001143529 -900.003702441453 0.000066877025 -900.003702374635 0.000000066818 -900.003702434629 -0.000000059994 -900.003702560849 -0.000000126220 -900.003702572960 -0.000000012112 -900.003702573107 -0.000000000146 -900.003702573125 -0.000000000018 -900.003702573125 0.000000000000 -900.003702573 12 8.964675808229e+02 -3.493842313698e+03 1.008107395697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22403 0.97406 1.01240 1.08186 0.93106 1.79622 1.80275 1.78819 0.22850 0.22795 0.22899 0.83255 0.91641 0.73230 0.87507 0.98774 0.69048 1.15979 0.83024 0.88997 0.76353 0.93607 1.14422 0.83434 -0.07969 0.27863 0.28040 1.17435 0.81390 0.75891 0.40987 0.92529 0.91038 0.77461 -0.15193 -0.23543 0.19744 1.17438 0.81384 0.76496 0.40998 0.87500 0.92177 0.78275 0.07513 0.05105 0.21564 1.17442 0.81408 0.77002 0.34354 0.88867 0.89614 0.77259 -0.16529 0.05521 0.22243 1.17441 0.81402 0.75815 0.53512 0.92625 0.93876 0.73971 0.01778 0.16207 0.23206 1.17438 0.81409 0.75473 0.52526 0.93951 0.91433 0.76336 0.09502 0.07535 0.23119 1.17438 0.81405 0.75336 0.55128 0.90949 0.93974 0.76449 0.05616 0.17841 0.24434 1.17441 0.81401 0.75743 0.54273 0.91762 0.93958 0.74965 0.01154 0.18504 0.22455 1.17442 0.81414 0.75583 0.53841 0.94176 0.90823 0.75153 0.14595 -0.02437 0.23729 1.17443 0.81415 0.75690 0.53620 0.93149 0.91856 0.75089 0.06064 0.03894 0.23632 1.17444 0.81402 0.72969 0.86993 0.85060 0.98629 0.76143 0.12246 0.29451 0.12757 0.51437 0.23995 0.51285 0.23791 0.51469 0.24947 0.51178 0.22320 0.51537 0.25216 0.51505 0.25004 0.50673 0.19919 0.50923 0.22198 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C C C H H H H H H H H -0.074379 -0.037500 0.422620 -0.084491 0.228184 -0.298329 -0.287211 -0.385713 -0.316569 -0.243190 -0.218507 -0.730935 0.245674 0.249235 0.235840 0.265021 0.232467 0.234911 0.294080 0.268792 0.00000 1.08319310e+00 7.76548655e-01 -5.23524123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7532 1.9738 -1.3307 3.6396 -74.9230 -69.3549 -80.2535 -2.9756 7.8258 1.4290 -0.0792 5.4889 -5.4097 -2.9756 7.8258 1.4290 163.6266 6.9167 -17.9867 39.9923 1.4649 -27.3298 22.9185 -1.3965 -4.6707 0.7827 -3105.8527 -531.2545 -196.9791 -27.1118 187.7277 -10.0801 -4.7219 72.3244 -19.5294 -567.1823 -553.1242 -143.4499 7.3989 31.4114 3.8371 0 -900.0037026 4.136E-9 3.111E-5 -0.0588999,4.0808957,-4.0219958,-2.2122734,5.8182893,1.0624594 C01 [X(C10H8Cl1N1)] 1.0831931 0.7765487 -0.5235241 @ 0.000009775 -0.000006857 -0.000019630 -0.000070641 0.000011566 -0.000002141 -0.000057413 -0.000103937 -0.000010553 0.000055667 0.000103368 0.000018137 0.000067459 -0.000059702 -0.000012660 -0.000008053 0.000018848 -0.000000183 0.000002490 0.000045482 0.000008883 0.000031904 0.000015072 0.000002474 0.000039233 -0.000019972 -0.000010050 -0.000013754 0.000044636 0.000003957 -0.000033732 -0.000044569 -0.000007994 -0.000008853 0.000007731 0.000046943 0.000003131 -0.000004715 0.000010976 -0.000001595 -0.000006927 0.000004725 0.000001389 -0.000005631 0.000011544 -0.000017078 0.000005654 -0.000007850 0.000001576 -0.000007834 0.000004818 0.000007680 0.000012350 -0.000003351 -0.000017176 -0.000002536 -0.000023948 0.000007991 -0.000002028 -0.000014096 169.56669999999997 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000020394 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13877.inp" -scrdir="/scratch/" chk=000020394-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 000020394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 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 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| 0.000101 0.000033 0.086633 0.018646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.504553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.2636596506 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.736056 0.000000 5.316327 2.488036 0.000000 4.884524 1.389655 1.449763 0.000000 2.820363 1.350163 2.804138 2.351040 0.000000 4.663264 2.857028 1.434293 2.465171 2.442273 0.000000 3.414465 2.452339 2.443865 2.792677 1.438506 1.392714 0.000000 6.691521 3.773422 1.431281 2.485586 4.233303 2.521715 3.775312 0.000000 6.009560 2.422496 2.485844 1.431200 3.650947 3.775996 4.223867 2.848970 0.000000 7.516613 4.234906 2.453858 2.845789 5.038837 3.786238 4.896627 1.397576 2.457113 0.000000 7.220065 3.703812 2.844513 2.452751 4.803229 4.277531 5.076365 2.455373 1.397538 1.432084 0.000000 1.909834 2.423085 4.308069 3.708561 1.504304 3.825291 2.559166 5.736277 4.843366 6.492727 6.115047 0.000000 5.390008 3.953243 2.192800 3.464780 3.447365 1.096217 2.169498 2.770592 4.670909 4.159142 4.939411 4.724579 0.000000 3.275188 3.421008 3.448816 3.885424 2.193333 2.173622 1.094119 4.687584 5.316390 5.894489 6.155823 2.766847 2.524804 0.000000 7.240004 4.667002 2.186763 3.477296 4.899455 2.763652 4.145799 1.096761 3.945730 2.170768 3.453864 6.391708 2.559643 4.885144 0.000000 6.063444 2.613322 3.465183 2.169045 3.959009 4.632492 4.829138 3.942930 1.094233 3.462425 2.184275 4.885417 5.604784 5.892750 5.039657 0.000000 8.569615 5.329988 3.448716 3.941103 6.115002 4.682226 5.883052 2.165577 3.441409 1.095429 2.189853 7.579019 4.876592 6.837256 2.504020 4.362053 0.000000 8.110432 4.584719 3.939817 3.447101 5.773247 5.372936 6.144428 3.439970 2.164293 2.189516 1.095406 7.006962 6.018808 7.229811 4.349700 2.525225 2.510172 0.000000 2.446816 2.494827 4.791179 3.882530 2.152555 4.592792 3.466081 6.175359 4.758713 6.727388 6.120374 1.097155 5.579173 3.826417 6.957836 4.555167 7.822429 6.893690 0.000000 2.419883 3.249270 4.854609 4.437493 2.187192 4.164090 2.831540 6.269442 5.629190 7.126645 6.851698 1.099952 4.926445 2.717451 6.822752 5.723567 8.193741 7.772029 1.821661 0.000000 C10H8ClN 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 0 169.56669999999997 AuxInfo=1/0/N:10,11,8,9,6,7,12,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2/rA:20ClN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s4;s8;s9s10;s1s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.2273457 0.4200544 0.3740461 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= 4278 NPrTT= 21596 LenC2= 3953 LenP2D= 13826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.868507057650 -899.911588874460 -0.043081816810 -899.981864135595 -0.070275261135 -899.983327033964 -0.001462898369 -900.002734378428 -0.019407344464 -900.003637468246 -0.000903089818 -900.003701402966 -0.000063934719 -900.003725354659 -0.000023951693 -900.003726241448 -0.000000886790 -900.003706410418 0.000019831030 -900.003706418134 -0.000000007716 -900.003706436056 -0.000000017922 -900.003706536893 -0.000000100837 -900.003706538879 -0.000000001986 -900.003706539253 -0.000000000374 -900.003706539269 -0.000000000016 -900.003706539273 -0.000000000004 -900.003706539 17 8.964676053979e+02 -3.493842460309e+03 1.008107488721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 5.44D+02 1.61D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 9.55D+01 1.85D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 5.51D-01 9.23D-02. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.93D-04 1.81D-03. 48 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 8.93D-08 4.01D-05. 8 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.29D-11 3.53D-07. 1 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.50D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.777 10.250 117.279 8.360 -2.438 62.303 398.502 28.544 259.501 24.141 -8.729 103.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.800S 2017-04-26T21:28:35.000+02:00 -100.68330 -14.00912 -9.96135 -9.95721 -9.95244 -9.93545 -9.93381 -9.92683 -9.92343 -9.92306 -9.92214 -9.91653 -9.16177 -6.98772 -6.97394 -6.97365 -0.87982 -0.78808 -0.76253 -0.74390 -0.69869 -0.68296 -0.63437 -0.58767 -0.56036 -0.55470 -0.48803 -0.47441 -0.45717 -0.42425 -0.40400 -0.40159 -0.39578 -0.37980 -0.37622 -0.36322 -0.35811 -0.32667 -0.32034 -0.30975 -0.28618 -0.25450 -0.24865 -0.23666 -0.22068 -0.21603 -0.09781 -0.07113 -0.03349 -0.01740 0.03670 0.09096 0.09481 0.10698 0.11530 0.12392 0.12627 0.13427 0.14608 0.15488 0.17032 0.18679 0.19778 0.21305 0.22634 0.23693 0.24002 0.24962 0.26639 0.27652 0.29094 0.29800 0.31438 0.31977 0.32965 0.33462 0.34201 0.34782 0.34935 0.35758 0.35964 0.36596 0.38019 0.39175 0.39813 0.40745 0.41711 0.43494 0.44492 0.44920 0.45561 0.48552 0.51694 0.53011 0.55846 0.57905 0.60670 0.61509 0.61991 0.64927 0.65972 0.66655 0.69205 0.71822 0.73367 0.73994 0.76315 0.79466 0.83518 0.89297 0.90632 0.93420 0.94476 0.96289 0.97505 0.99273 1.03381 1.04487 1.10820 1.13976 1.13982 1.15765 1.19745 1.22375 1.28219 1.38253 1.43427 1.47048 5.90974 5.91575 5.92957 8.66097 22.26817 22.43949 22.50818 22.55712 22.56302 22.60490 22.64871 22.67164 22.72653 22.75944 31.54272 217.53146 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 Cl N C C C C C C C C C C H H H H H H H H -0.074379 -0.037543 0.422644 -0.084324 0.228145 -0.298370 -0.287228 -0.385783 -0.316623 -0.243140 -0.218547 -0.730938 0.245702 0.249263 0.235860 0.265037 0.232446 0.234919 0.294073 0.268786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.074379 -0.037543 0.422644 -0.084324 0.228145 -0.052667 -0.037965 -0.149923 -0.051586 -0.010694 0.016372 -0.168079 0.00000 -1.11117795e+00 7.35338380e-01 5.24255747e-01 1.99776857e+02 1.02500283e+01 1.17279027e+02 8.35991190e+00 -2.43812755e+00 6.23026599e+01 -17.1984 -5.7361 -0.0014 -0.0006 0.0017 3.1491 30.4324 73.3546 162.5333 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 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