Gaussian 09 GINC-KIMIK2021 CBGUSER 000206196 EM64L-G09RevD.01 15-Nov-2017 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 192.1298999999999 0 1 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7638.inp" -scrdir="/scratch/" chk=000206196.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 000206196 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 5 7 10 15 6 13 20 6 14 6 16 17 8 9 11 18 12 19 11 12 21 22 14 23 24 25 26 27 1.4582 1.3869 1.3813 1.4468 1.4027 1.4009 1.0049 1.3592 1.3946 1.4908 1.1086 1.1086 1.3932 1.4154 1.4042 1.0861 1.383 1.0882 1.3948 1.417 1.0859 1.0894 1.3989 1.0719 1.0763 1.0936 1.0982 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 10 6 6 13 6 1 1 1 6 6 16 3 3 4 1 1 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 3 3 14 4 4 13 2 2 2 25 25 26 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 15 13 20 20 14 6 16 17 16 17 17 4 5 5 8 9 9 11 18 18 12 19 19 11 12 12 10 21 21 10 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.2545 117.6049 106.8246 125.9805 127.1949 105.8868 104.6334 109.2117 109.2077 111.3869 111.3884 110.7992 110.8036 124.3677 124.8287 125.8108 112.0104 122.1788 118.8839 122.0074 119.1087 118.9 119.4825 121.6175 125.9796 112.1607 121.8597 119.1057 119.2537 121.6407 119.0719 121.7486 119.1795 106.2248 123.3243 130.4509 110.2602 121.1141 128.6257 110.4236 101.7021 110.42 110.9127 112.0188 110.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 5 5 15 15 10 10 10 13 13 20 20 6 6 20 20 14 14 6 6 1 1 16 16 17 17 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 2 2 12 12 2 2 11 11 3 3 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 5 5 5 7 7 10 10 15 15 15 6 6 6 6 13 13 13 13 6 6 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 6 16 17 8 9 11 12 25 26 27 4 5 4 5 14 23 14 23 3 5 13 24 3 4 3 4 3 4 11 18 11 18 12 19 12 19 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 4 24 4 24 179.9854 60.6381 -60.6675 -0.0216 179.9809 -0.0323 179.9721 -62.1942 -179.9758 62.2438 0.001 -179.9992 -179.999 0.0008 -0.001 179.9981 179.999 -0.0019 -0.0006 179.9997 -0.0001 179.9991 -0.0024 179.9974 117.8697 -62.1306 -117.8704 62.1293 -179.9972 0.003 0.0001 -179.9997 179.9964 -0.0034 -0.0012 179.999 0.0007 -179.9986 -179.9995 0.0012 0.0016 -179.9989 -179.9986 0.0008 -179.9955 0.0038 -0.0003 179.999 179.9949 -0.0046 -0.0009 179.9996 0.0007 -179.9984 -179.9983 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5707 LenP2D= 19081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00887 0.00922 0.01072 0.01347 0.01669 0.01795 0.01863 0.01889 0.01940 0.01957 0.01976 0.01990 0.02009 0.02029 0.02062 0.02089 0.02100 0.02102 0.02138 0.02186 0.06756 0.07498 0.09877 0.10599 0.11051 0.12760 0.13670 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16131 0.16629 0.21983 0.22130 0.22634 0.22966 0.23500 0.24195 0.24362 0.25000 0.25000 0.26177 0.29610 0.32718 0.32748 0.33883 0.34233 0.34397 0.34522 0.34890 0.35015 0.35282 0.35621 0.36191 0.36521 0.36994 0.38829 0.40062 0.40592 0.41091 0.41970 0.42510 0.45432 0.45509 0.45657 0.46247 0.46833 0.48282 0.50464 0.51150 0.51963 RFO step: Lambda=-2.57894839D-06. 1 2 3 0.00161370 0.00000123 0.00000000 0.00000059 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.77889 2.66860 2.65680 2.76562 2.61898 2.64524 1.92690 2.54866 2.65847 2.83789 2.09539 2.09542 2.66715 2.68027 2.67816 2.06731 2.64890 2.06832 2.67090 2.68409 2.06736 2.06764 2.64210 2.05250 2.05470 2.09413 2.07842 2.09414 2.04631 2.04567 1.87956 2.16298 2.24065 1.83558 1.85813 1.92728 1.92656 1.92952 1.93008 1.89256 1.94422 2.14248 2.19649 2.17420 2.01402 2.09496 2.09243 2.11907 2.07168 2.09603 2.07668 2.11048 2.18271 2.00994 2.09054 2.09453 2.07298 2.11567 2.09788 2.11529 2.07002 1.83694 2.14093 2.30531 1.92849 2.11385 2.24084 1.94370 1.83539 1.94352 1.91420 1.91132 1.91434 -3.14035 1.04764 -1.04488 -0.00142 3.13974 0.00074 -3.14058 -1.06982 3.14125 1.06907 -0.00008 3.14139 -3.14151 -0.00004 0.00020 -3.14151 -3.14157 -0.00009 -0.00008 -3.14154 0.00021 -3.14152 0.00161 -3.14012 2.09536 -1.04638 -2.09158 1.04987 3.14094 -0.00064 -0.00020 3.14140 -3.14082 0.00045 0.00037 -3.14155 -0.00030 3.14124 3.14129 -0.00036 -0.00003 3.14126 -3.14129 0.00000 -3.14067 0.00097 0.00063 -3.14091 3.14086 -0.00044 -0.00047 3.14142 -0.00025 3.14148 3.14147 0.00002 -0.00018 -0.00004 0.00005 0.00006 0.00033 -0.00011 -0.00010 -0.00002 0.00006 -0.00008 0.00004 0.00004 -0.00002 -0.00014 0.00003 -0.00002 0.00061 -0.00012 0.00001 -0.00014 -0.00003 -0.00011 -0.00014 -0.00004 -0.00008 -0.00012 0.00000 -0.00012 -0.00003 0.00011 -0.00010 -0.00004 0.00014 -0.00021 0.00005 0.00002 0.00002 -0.00007 -0.00006 0.00003 0.00010 -0.00017 0.00007 -0.00030 0.00023 0.00007 0.00002 -0.00013 0.00011 -0.00010 0.00017 -0.00007 -0.00028 0.00024 0.00004 0.00002 0.00009 -0.00011 -0.00005 -0.00008 0.00013 0.00000 -0.00008 0.00008 0.00022 -0.00019 -0.00002 0.00002 0.00016 0.00003 -0.00008 -0.00005 -0.00008 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -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 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00007 0.00008 -0.00005 -0.00002 0.00006 -0.00003 0.00000 0.00009 0.00008 0.00000 0.00000 0.00006 -0.00015 -0.00013 -0.00003 0.00001 0.00000 0.00006 -0.00013 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00010 0.00006 0.00003 -0.00015 0.00012 0.00001 0.00006 -0.00001 -0.00002 0.00002 0.00003 -0.00008 -0.00001 -0.00006 0.00007 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00010 -0.00010 0.00006 -0.00004 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00011 0.00008 -0.00001 -0.00006 0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 0.00002 -0.00003 0.00008 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00067 0.00008 0.00028 0.00000 0.00067 -0.00011 -0.00022 -0.00004 0.00031 -0.00015 0.00014 0.00015 0.00011 -0.00067 -0.00028 -0.00009 0.00133 -0.00034 0.00018 -0.00063 -0.00011 -0.00029 -0.00037 -0.00016 -0.00026 -0.00032 -0.00001 -0.00033 -0.00017 0.00031 -0.00038 -0.00075 0.00113 -0.00093 0.00015 0.00035 0.00033 -0.00048 -0.00036 0.00001 0.00062 -0.00100 0.00038 -0.00124 0.00095 0.00029 -0.00001 -0.00068 0.00069 -0.00031 0.00119 -0.00088 -0.00108 0.00092 0.00015 -0.00003 0.00056 -0.00053 -0.00008 -0.00086 0.00095 -0.00011 -0.00066 0.00077 0.00080 -0.00099 0.00018 0.00016 0.00093 0.00018 -0.00037 -0.00048 -0.00038 0.00021 0.00050 0.00004 -0.00092 -0.00070 0.00029 0.00026 -0.00002 -0.00021 -0.00040 0.00012 0.00025 -0.00029 -0.00015 -0.00068 -0.00019 -0.00025 0.00024 0.00049 0.00036 -0.00094 -0.00033 0.00034 0.00049 0.00059 0.00074 0.00006 0.00021 0.00013 0.00005 -0.00010 -0.00018 -0.00016 -0.00013 0.00004 0.00007 0.00007 -0.00006 0.00015 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00011 0.00001 0.00015 -0.00004 0.00001 -0.00007 -0.00002 0.00101 0.00034 0.00045 -0.00022 -0.00071 0.00015 0.00036 -0.00005 0.00065 -0.00006 -0.00024 -0.00004 0.00039 -0.00007 0.00014 0.00015 0.00017 -0.00082 -0.00041 -0.00012 0.00134 -0.00034 0.00024 -0.00076 -0.00014 -0.00029 -0.00040 -0.00019 -0.00028 -0.00033 -0.00001 -0.00034 -0.00007 0.00038 -0.00036 -0.00090 0.00125 -0.00092 0.00021 0.00035 0.00031 -0.00046 -0.00034 -0.00006 0.00061 -0.00105 0.00045 -0.00120 0.00092 0.00028 -0.00001 -0.00064 0.00065 -0.00031 0.00129 -0.00098 -0.00101 0.00088 0.00013 -0.00004 0.00052 -0.00048 -0.00006 -0.00097 0.00103 -0.00012 -0.00073 0.00085 0.00079 -0.00099 0.00020 0.00016 0.00091 0.00017 -0.00034 -0.00052 -0.00035 0.00023 0.00047 0.00012 -0.00095 -0.00073 0.00029 0.00026 -0.00002 -0.00024 -0.00046 0.00012 0.00025 -0.00029 -0.00016 -0.00067 -0.00019 -0.00024 0.00024 0.00049 0.00035 -0.00093 -0.00032 0.00035 0.00050 0.00064 0.00079 0.00004 0.00019 0.00013 0.00005 -0.00010 -0.00018 -0.00016 -0.00013 0.00004 0.00007 0.00007 -0.00007 0.00015 0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00012 0.00001 0.00015 -0.00004 0.00001 -0.00007 -0.00002 0.00099 0.00033 0.00044 -0.00022 2.77818 2.66875 2.65716 2.76557 2.61963 2.64519 1.92665 2.54863 2.65886 2.83782 2.09553 2.09557 2.66731 2.67945 2.67775 2.06719 2.65024 2.06798 2.67114 2.68332 2.06722 2.06735 2.64170 2.05232 2.05442 2.09380 2.07841 2.09380 2.04624 2.04605 1.87920 2.16208 2.24190 1.83465 1.85834 1.92763 1.92687 1.92906 1.92974 1.89250 1.94482 2.14143 2.19693 2.17300 2.01494 2.09524 2.09242 2.11843 2.07234 2.09573 2.07796 2.10949 2.18170 2.01081 2.09067 2.09450 2.07350 2.11519 2.09781 2.11432 2.07105 1.83682 2.14021 2.30616 1.92928 2.11286 2.24104 1.94386 1.83630 1.94369 1.91386 1.91080 1.91399 -3.14012 1.04810 -1.04476 -0.00237 3.13901 0.00103 -3.14031 -1.06984 3.14101 1.06862 0.00004 -3.14155 3.14139 -0.00020 -0.00047 3.14149 3.14138 0.00015 0.00041 -3.14119 -0.00072 3.14135 0.00197 -3.13962 2.09600 -1.04559 -2.09154 1.05006 3.14107 -0.00060 -0.00030 3.14122 -3.14098 0.00032 0.00041 -3.14148 -0.00023 3.14118 3.14144 -0.00034 0.00001 3.14125 -3.14128 -0.00004 -3.14069 0.00110 0.00065 -3.14075 3.14082 -0.00043 -0.00054 3.14140 0.00074 -3.14137 -3.14127 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000605 0.000103 0.006184 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.638785e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 5 7 10 15 6 13 20 6 14 6 16 17 8 9 11 18 12 19 11 12 21 22 14 23 24 25 26 27 1.4705 1.4122 1.4059 1.4635 1.3859 1.3998 1.0197 1.3487 1.4068 1.5017 1.1088 1.1088 1.4114 1.4183 1.4172 1.094 1.4017 1.0945 1.4134 1.4204 1.094 1.0941 1.3981 1.0861 1.0873 1.1082 1.0999 1.1082 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 10 6 6 13 6 1 1 1 6 6 16 3 3 4 1 1 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 3 3 14 4 4 13 2 2 2 25 25 26 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 15 13 20 20 14 6 16 17 16 17 17 4 5 5 8 9 9 11 18 18 12 19 19 11 12 12 10 21 21 10 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.2451 117.2083 107.6908 123.9294 128.3799 105.1708 106.4628 110.425 110.3839 110.5535 110.5852 108.4359 111.3953 122.7551 125.8496 124.5724 115.3951 120.0324 119.8875 121.4139 118.6986 120.0938 118.9848 120.9213 125.0601 115.1608 119.779 120.0078 118.7732 121.219 120.1994 121.1974 118.6032 105.2489 122.6665 132.0846 110.4942 121.1149 128.3909 111.3659 105.1601 111.3555 109.6757 109.5106 109.6838 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 7 5 5 15 15 10 10 10 13 13 20 20 6 6 20 20 14 14 6 6 1 1 16 16 17 17 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 2 2 12 12 2 2 11 11 3 3 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 5 5 5 7 7 10 10 15 15 15 6 6 6 6 13 13 13 13 6 6 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 6 16 17 8 9 11 12 25 26 27 4 5 4 5 14 23 14 23 3 5 13 24 3 4 3 4 3 4 11 18 11 18 12 19 12 19 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 4 24 4 -179.9288 60.0251 -59.8675 -0.0815 179.8938 0.0423 -179.9418 -61.2964 179.9806 61.2533 -0.0046 -180.0118 180.0048 -0.0024 0.0114 180.0048 180.0015 -0.0052 -0.0043 -179.9968 0.0118 180.0042 0.0925 -179.9158 120.0554 -59.953 -119.8386 60.1531 179.9627 -0.0369 -0.0116 179.9888 -179.9556 0.0257 0.0209 -179.9977 -0.0171 179.98 179.9825 -0.0204 -0.0016 179.9809 -179.9825 -0.0001 -179.9472 0.0559 0.0363 -179.9607 179.958 -0.0249 -0.027 179.99 -0.0145 -180.0062 -180.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503731 0.000000 2.663104 8.112879 0.000000 3.650983 8.958522 2.273562 0.000000 1.458220 6.436441 2.559497 2.526769 0.000000 2.333980 7.759928 1.402669 1.359181 1.490844 0.000000 1.386943 4.130173 4.042915 4.890666 2.429479 3.641282 0.000000 2.475023 3.720925 5.060226 5.379936 2.874717 4.327641 1.393181 0.000000 2.323446 3.605893 4.663815 5.972192 3.672576 4.640354 1.415401 2.458586 0.000000 4.135838 1.381253 6.764853 7.579135 5.059259 6.379386 2.755587 2.412999 2.413551 0.000000 3.722068 2.473290 6.370842 6.783849 4.277004 5.718625 2.408832 1.404154 2.825405 1.394829 0.000000 3.607172 2.322174 6.042350 7.244696 4.833732 5.941120 2.409996 2.825912 1.382994 1.417047 2.457675 0.000000 4.043584 9.512537 1.400890 2.291961 3.692394 2.251106 5.429106 6.382775 6.056187 8.161446 7.723553 7.436988 0.000000 4.465420 9.944170 2.239323 1.394620 3.646975 2.197748 5.815938 6.514374 6.702121 8.565501 7.910720 8.047228 1.398912 0.000000 6.434877 1.446842 9.094695 9.656549 7.142047 8.560892 5.051784 4.277295 4.826750 2.419352 2.875232 3.663316 10.478233 10.758204 0.000000 2.102217 6.426431 3.277656 2.893072 1.108605 2.158014 2.718990 2.831647 4.017499 5.086697 4.174930 5.040703 4.300955 4.097457 7.007895 0.000000 2.102167 6.426663 3.277679 2.893089 1.108607 2.158035 2.719141 2.832283 4.017363 5.086963 4.175472 5.040694 4.300988 4.097483 7.008467 1.825058 0.000000 2.787800 4.615311 5.074780 4.922098 2.599048 4.084319 2.173582 1.086068 3.450012 3.393464 2.152888 3.911953 6.284978 6.181763 4.934884 2.370824 2.371888 0.000000 2.493851 4.483541 4.292517 5.955944 3.951153 4.596794 2.168788 3.431284 1.088206 3.415907 3.913104 2.162136 5.627197 6.470792 5.791553 4.428243 4.427870 4.334606 0.000000 2.414751 7.587578 1.004919 3.235997 2.865219 2.152583 3.687228 4.888917 4.025226 6.286112 6.090943 5.404248 2.162046 3.217434 8.676590 3.611315 3.611330 5.118405 3.486687 0.000000 4.618082 2.782663 7.213214 7.361109 4.934512 6.418368 3.390761 2.154278 3.911252 2.171107 1.085856 3.447567 8.524950 8.576006 2.600758 4.704760 4.705461 2.463125 4.998869 7.024523 0.000000 4.487112 2.490881 6.737636 8.136643 5.801873 6.803101 3.414711 3.914690 2.164461 2.167939 3.430412 1.089362 8.106200 8.838694 3.937094 6.045399 6.045283 5.000606 2.526698 5.993371 4.331143 0.000000 4.818280 10.173139 2.182096 3.339783 4.668557 3.278699 6.179089 7.240849 6.624039 8.853709 8.538628 8.003259 1.071946 2.247630 11.220291 5.290085 5.290129 7.234648 6.044243 2.599039 9.394472 8.567229 0.000000 5.521826 10.979018 3.292480 2.157431 4.614455 3.219095 6.857700 7.488833 7.773820 9.598406 8.891457 9.113798 2.234934 1.076252 11.753683 4.978175 4.978194 7.076861 7.545241 4.247747 9.507170 9.913541 2.766329 0.000000 6.461537 2.096114 9.104630 9.521245 7.046334 8.486046 5.114598 4.212695 5.062479 2.733452 2.866800 4.030195 10.465771 10.666268 1.093628 6.744317 6.986050 4.744124 6.062556 8.752171 2.407600 4.428384 11.247460 11.635356 0.000000 7.375716 1.985928 10.019297 10.689192 8.166224 9.559717 5.988997 5.321398 5.586138 3.259060 3.930066 4.304342 11.413139 11.756758 1.098190 8.052685 8.053227 6.020955 6.466475 9.539793 3.697752 4.319579 12.112434 12.766883 1.805391 0.000000 6.462067 2.096070 9.105387 9.521727 7.046706 8.486594 5.115074 4.213052 5.062985 2.733749 2.867032 4.030636 10.466566 10.666911 1.093630 6.985613 6.745244 4.744419 6.063095 8.753012 2.407557 4.428805 11.248367 11.635981 1.813519 1.805397 0.000000 2.7699209 0.2087712 0.1946376 -9.96201 -9.96034 -9.95928 -9.94836 -9.92909 -9.91072 -9.91054 -9.90925 -9.90646 -9.90463 -0.98779 -0.97895 -0.92803 -0.79664 -0.78597 -0.72048 -0.69572 -0.67940 -0.64205 -0.62165 -0.56846 -0.55536 -0.54046 -0.52895 -0.49474 -0.48885 -0.46578 -0.44312 -0.44119 -0.42186 -0.41016 -0.39525 -0.39277 -0.39164 -0.37655 -0.37212 -0.37038 -0.34984 -0.34964 -0.33090 -0.31097 -0.29935 -0.28206 -0.25412 -0.24521 -0.23477 -0.21166 -0.19764 -0.17757 -0.04168 -0.01723 -0.01323 0.02142 0.03792 0.05087 0.07374 0.08416 0.08894 0.09902 0.10887 0.12438 0.13553 0.13936 0.14718 0.15449 0.16491 0.16777 0.17543 0.18258 0.18970 0.19252 0.19913 0.20617 0.20782 0.22446 0.23499 0.25878 0.26263 0.28153 0.28264 0.28670 0.29626 0.30384 0.30532 0.31106 0.32103 0.33126 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79896 -18.78903 -14.05266 -13.98149 -9.97027 -9.96201 -9.96034 -9.95928 -9.94836 -9.92909 -9.91072 -9.91054 -9.90925 -9.90646 -9.90463 -0.98779 -0.97895 -0.92803 -0.79664 -0.78597 -0.72048 -0.69572 -0.67940 -0.64205 -0.62165 -0.56846 -0.55536 -0.54046 -0.52895 -0.49474 -0.48885 -0.46578 -0.44312 -0.44119 -0.42186 -0.41016 -0.39525 -0.39277 -0.39164 -0.37655 -0.37212 -0.37038 -0.34984 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0.000000 2.679526 8.285387 0.000000 3.688143 9.073694 2.259081 0.000000 1.470527 6.534985 2.535374 2.539017 0.000000 2.381043 7.906861 1.385903 1.348694 1.501747 0.000000 1.412160 4.229647 4.087358 4.943031 2.461298 3.705595 0.000000 2.499639 3.773425 5.082713 5.400093 2.889908 4.363602 1.411392 0.000000 2.392449 3.685931 4.797645 6.080553 3.735884 4.764976 1.418337 2.451020 0.000000 4.236376 1.405919 6.897114 7.676116 5.138987 6.501297 2.827371 2.451469 2.446475 0.000000 3.773520 2.501434 6.426468 6.814930 4.306655 5.774008 2.448261 1.417219 2.827454 1.413381 0.000000 3.691624 2.385800 6.189826 7.353098 4.903296 6.070242 2.443422 2.827594 1.401736 1.420359 2.451356 0.000000 4.065822 9.683730 1.399803 2.304595 3.691400 2.249271 5.477226 6.412524 6.186831 8.293310 7.781615 7.582719 0.000000 4.497053 10.086724 2.223450 1.406802 3.656756 2.188865 5.868885 6.542169 6.823611 8.680810 7.956269 8.175623 1.398137 0.000000 6.533056 1.463501 9.212466 9.705329 7.194203 8.649945 5.131279 4.307115 4.894217 2.449487 2.890588 3.724266 10.592819 10.836615 0.000000 2.128387 6.514060 3.259266 2.885085 1.108833 2.157311 2.760849 2.846974 4.082898 5.161747 4.199274 5.108475 4.300659 4.097605 7.044336 0.000000 2.127883 6.510374 3.258418 2.886778 1.108846 2.157721 2.759095 2.845346 4.080437 5.158577 4.196874 5.105385 4.300379 4.098558 7.040462 1.799085 0.000000 2.792336 4.661024 5.052274 4.901190 2.586155 4.077450 2.190514 1.093974 3.451980 3.433233 2.166634 3.921396 6.273770 6.169247 4.948057 2.351364 2.351217 0.000000 2.574082 4.562146 4.478707 6.112338 4.040676 4.763878 2.171204 3.434966 1.094508 3.445123 3.921834 2.177052 5.807294 6.641748 5.863721 4.521083 4.518859 4.349513 0.000000 2.368023 7.737123 1.019670 3.225778 2.798798 2.130264 3.676913 4.867659 4.119638 6.385245 6.111406 5.520587 2.184391 3.221476 8.778070 3.561955 3.560210 5.057877 3.638559 0.000000 4.660462 2.796319 7.243588 7.357572 4.945028 6.444969 3.430881 2.167471 3.921299 2.190284 1.093999 3.451899 8.556676 8.589567 2.592589 4.704468 4.702508 2.469137 5.015571 7.026459 0.000000 4.571223 2.560979 6.905003 8.259229 5.876051 6.944326 3.443766 3.921543 2.179657 2.168545 3.433156 1.094148 8.272263 8.984505 4.021007 6.119440 6.116104 5.015201 2.530918 6.134351 4.346445 0.000000 4.825304 10.346297 2.186409 3.371643 4.665801 3.284581 6.212614 7.265008 6.741167 8.980741 8.593997 8.141800 1.086138 2.273776 11.342758 5.293837 5.293169 7.223125 6.205980 2.621652 9.428256 8.726920 0.000000 5.566114 11.126969 3.288338 2.177656 4.639089 3.220910 6.922985 7.527671 7.905881 9.721682 8.944854 9.251684 2.241686 1.087299 11.833262 4.990548 4.991885 7.075683 7.727534 4.265725 9.525699 10.069618 2.801714 0.000000 6.541593 2.133443 9.192358 9.535951 7.074106 8.544620 5.183753 4.229992 5.125626 2.772960 2.876120 4.093690 10.549198 10.710868 1.108164 6.756004 6.989217 4.737849 6.132934 8.826508 2.384828 4.519146 11.340973 11.679117 0.000000 7.522364 2.047781 10.198578 10.774212 8.252521 9.692937 6.111520 5.374454 5.717128 3.328070 3.963504 4.433400 11.588177 11.881672 1.099854 8.115923 8.111752 6.044993 6.609926 9.712827 3.686259 4.489633 12.302890 12.889847 1.805117 0.000000 6.539794 2.133320 9.189184 9.533061 7.071747 8.541777 5.182395 4.229110 5.124320 2.772499 2.875942 4.092745 10.545768 10.707628 1.108171 6.990591 6.749891 4.737091 6.131430 8.823343 2.385931 4.518234 11.337342 11.675822 1.810070 1.805213 0.000000 2.7149916 0.2034999 0.1897771 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5690 LenP2D= 18985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.16D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.208861567772 -685.248369355089 -0.039507787317 -685.352300937941 -0.103931582852 -685.002157176283 0.350143761659 -685.362331979036 -0.360174802754 -685.399523091775 -0.037191112739 -685.399591879582 -0.000068787807 -685.399610806258 -0.000018926676 -685.399612477289 -0.000001671031 -685.399614737822 -0.000002260533 -685.399614833244 -0.000000095422 -685.399614841204 -0.000000007960 -685.399614900151 -0.000000058948 -685.399614903645 -0.000000003494 -685.399614903741 -0.000000000095 -685.399614903756 -0.000000000015 -685.399614903772 -0.000000000016 -685.399614904 17 6.826404453690e+02 -3.405017411163e+03 1.133862575632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32714921e-01 -2.91570737e-01 1.13873040e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011872931 -0.001073267 0.000135707 -0.009331406 -0.004727544 0.001716485 0.011890704 0.021383292 -0.007317372 -0.013196783 -0.000000110 0.000237878 -0.001884661 -0.005148529 0.001745021 0.019075358 0.000356037 -0.000433919 0.002988011 -0.014022631 0.004615910 0.003464367 0.004746109 -0.001645800 0.000595856 0.001809435 -0.000607888 -0.002279835 -0.013310353 0.004480298 -0.003514815 0.004755106 -0.001514996 -0.001674015 0.000040105 0.000023076 -0.002122060 0.006786591 -0.002214358 -0.007153431 -0.007890355 0.002746791 -0.007735496 -0.011589421 0.003979884 0.001632215 0.002809773 -0.003047348 0.001640611 0.004026161 0.000709723 0.003224455 0.003848827 -0.001330384 0.002897487 -0.002222895 0.000685591 -0.010249027 -0.007493250 0.002655344 -0.003088397 0.004177149 -0.001343595 -0.002628149 -0.001284066 0.000472547 0.003816655 -0.009647056 0.003137686 0.007625281 0.002049683 -0.000814587 -0.000534499 0.009175242 0.002721655 -0.004639881 0.006739788 -0.002150603 -0.000691476 0.005706179 -0.007642746 0.021383292 0.006182878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.406267189397 -685.406321166530 -0.000053977133 -685.406314675636 0.000006490894 -685.406323185276 -0.000008509640 -685.406291816139 0.000031369137 -685.406291706909 0.000000109231 -685.406291978732 -0.000000271823 -685.406292013280 -0.000000034548 -685.406292022516 -0.000000009236 -685.406292022634 -0.000000000118 -685.406292022651 -0.000000000016 -685.406292022639 0.000000000012 -685.406292023 12 6.821665913247e+02 -3.387951075940e+03 1.125584320985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803469 -18.793607 -14.052111 -13.982334 -9.972474 -9.968360 -9.965407 -9.960658 -9.953264 -9.931225 -9.916291 -9.914996 -9.912866 -9.912663 -9.910866 -0.979084 -0.968962 -0.932069 -0.796075 -0.782044 -0.718027 -0.691006 -0.678951 -0.641441 -0.623133 -0.566541 -0.553614 -0.540272 -0.530669 -0.493045 -0.487462 -0.466356 -0.440718 -0.437342 -0.414572 -0.410788 -0.393023 -0.391514 -0.390259 -0.375621 -0.372991 -0.370420 -0.355537 -0.347012 -0.332389 -0.308506 -0.300401 -0.283249 -0.254345 -0.244336 -0.234182 -0.213332 -0.199659 -0.182566 -0.046064 -0.022327 -0.010860 0.019795 0.030993 0.042373 0.072029 0.081850 0.085899 0.095467 0.101642 0.122804 0.132244 0.137990 0.144908 0.147370 0.156934 0.163248 0.165344 0.175470 0.185350 0.188505 0.195800 0.201996 0.206280 0.228363 0.230255 0.248850 0.260075 0.279457 0.280515 0.281582 0.294537 0.298032 0.301847 0.308032 0.326163 0.330792 0.342752 0.349896 0.354667 0.355642 0.362114 0.363827 0.368818 0.384552 0.387566 0.389715 0.408550 0.411425 0.418791 0.426008 0.431414 0.442001 0.454679 0.456192 0.473588 0.488340 0.497847 0.506287 0.533483 0.563903 0.598761 0.613549 0.628371 0.633903 0.635032 0.646720 0.659376 0.697529 0.712636 0.771451 0.774913 0.806315 0.818022 0.829662 0.839410 0.851305 0.863770 0.884473 0.909237 0.913650 0.940892 0.951371 0.980256 1.016535 1.035826 1.038827 1.063015 1.081023 1.085567 1.122207 1.137776 1.165576 1.185290 1.208754 1.278230 1.294394 1.312998 1.336555 1.361858 1.472977 1.491363 1.747485 1.835989 22.264054 22.425931 22.452439 22.509873 22.522149 22.565924 22.617052 22.625502 22.634367 22.704060 22.772231 31.437051 31.548137 41.539265 41.572861 29.116369 29.116577 22.044928 22.047613 15.957860 15.957027 15.957142 15.954277 15.958373 15.956607 15.954865 15.954552 15.954724 15.955989 15.954897 2.491662 2.537299 1.844489 2.096785 1.584494 1.674853 1.609915 1.769370 1.747835 1.733296 1.514492 1.612123 1.598784 1.629254 1.372844 1.414051 1.825747 1.420914 1.104001 1.155172 1.277151 1.385969 1.433082 1.400509 1.353144 1.277106 1.529276 1.700127 1.080241 1.578595 1.538484 2.099169 2.065068 1.844062 1.651386 1.205623 1.905058 1.300038 1.880029 1.386553 1.761845 1.810335 1.713933 2.061258 1.879885 1.387708 1.360514 1.352372 1.318574 1.849352 1.398830 1.373537 1.255033 1.370347 1.490794 2.026999 1.472429 1.191578 1.602458 1.452917 1.686233 1.168264 1.441085 1.331251 1.104074 2.082794 1.571399 1.152944 1.906964 1.290931 1.519924 1.290180 1.995619 1.226943 1.855666 1.786503 1.340438 1.766206 1.662791 1.419377 1.752865 1.451669 1.655829 1.501392 1.873053 1.441165 1.620599 2.492722 1.486176 2.088564 2.296698 2.187840 2.788087 2.241063 1.469567 2.773405 2.099274 1.450647 2.796623 2.058380 2.487963 3.034824 2.940124 2.082071 2.052879 2.124765 2.264110 2.184316 2.544922 2.571349 2.454612 2.773623 2.583349 2.693895 2.787388 2.828313 2.874051 2.817065 2.627346 2.764985 2.766877 2.773494 2.740428 2.829171 2.729704 3.065165 2.501652 2.819296 2.549706 2.726037 2.851364 2.885279 2.643903 2.932601 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85941 0.93883 0.91161 0.99777 1.13456 1.30481 0.23242 0.33930 0.46319 1.13233 0.85936 0.94527 0.90218 0.99583 1.13518 1.29770 0.21001 0.32420 0.46577 1.15920 0.83111 0.83994 0.70482 0.99675 1.01194 1.10339 0.12578 0.18244 0.41889 1.15983 0.83031 0.88897 0.76482 0.89378 1.10615 0.90403 -0.06825 0.31771 0.30067 1.17435 0.81413 0.74507 0.64509 0.83489 0.81054 0.96389 0.07388 0.09339 0.17826 1.17433 0.81410 0.76815 0.33127 0.91369 0.80472 0.84813 -0.08985 0.07946 0.20624 1.17443 0.81407 0.77307 0.29457 0.74777 0.94574 0.84585 -0.04953 -0.09715 0.16951 1.17431 0.81412 0.74506 0.54390 0.91610 0.90834 0.81263 0.02588 0.12943 0.26449 1.17435 0.81412 0.74975 0.54426 0.92109 0.90922 0.79650 0.06550 0.14755 0.23845 1.17445 0.81406 0.77420 0.31503 0.75758 0.94223 0.83473 -0.03172 -0.07130 0.17431 1.17431 0.81410 0.74386 0.54586 0.91157 0.91033 0.81290 0.05352 0.12561 0.26570 1.17436 0.81412 0.75152 0.53805 0.92091 0.90966 0.79304 0.05346 0.13641 0.23418 1.17436 0.81429 0.75787 0.43146 0.78539 0.95014 0.86358 0.03081 0.16387 0.25672 1.17439 0.81425 0.76376 0.47215 0.91259 0.85767 0.82654 0.13819 0.11391 0.24129 1.17435 0.81432 0.74811 0.68692 0.89073 0.79783 0.94638 0.18593 0.11231 0.17966 0.50969 0.25214 0.50969 0.25217 0.51613 0.23462 0.51237 0.24362 0.48430 0.17984 0.51521 0.24380 0.51123 0.23538 0.51078 0.22891 0.51403 0.23293 0.51165 0.26860 0.51302 0.24141 0.51164 0.26856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.314205 -0.267830 -0.374256 -0.098031 -0.333498 0.149756 0.381663 -0.334265 -0.360785 0.316434 -0.357757 -0.325725 -0.228498 -0.314747 -0.536545 0.238177 0.238145 0.249245 0.244005 0.335859 0.240988 0.253390 0.260305 0.253037 0.219759 0.245573 0.219808 0.00000 -9.14803794e-01 -2.57369320e-01 9.87294157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3252 -0.6542 0.2509 2.4285 -81.8968 -81.6574 -91.8092 -20.7635 6.3575 -3.4587 3.2243 3.4637 -6.6881 -20.7635 6.3575 -3.4587 -64.3497 -51.4194 -31.9934 -20.3127 -14.4469 -6.9117 -4.7475 -12.7551 -0.8249 2.1009 -5698.0000 -534.5044 -171.0016 -427.4392 170.2913 -33.9645 53.6067 49.0208 72.3068 -1142.0953 -1180.8433 -118.9662 -6.8351 32.9339 5.5586 0 -685.406292 4.157E-9 1.98E-4 2.3971916,2.575213,-4.9724046,-15.4371565,4.7266379,-2.571424 C01 [X(C11H12N2O2)] -0.9148038 -0.2573693 0.0987294 @ 0.000090181 0.000331783 -0.000082898 0.000039547 0.000219789 -0.000062572 0.000088828 -0.000585529 0.000163623 0.000017966 0.000281385 -0.000052712 -0.000156533 -0.000339674 0.000098234 0.000059162 0.000415163 -0.000144712 -0.000173167 -0.000304671 0.000081191 0.000023521 0.000101025 -0.000027255 0.000877062 0.000023029 -0.000025629 0.000191518 -0.000380497 0.000119083 -0.000014204 0.000098303 -0.000035528 -0.000810865 0.000113061 -0.000019553 0.000141440 0.000224911 -0.000044411 -0.000143393 -0.000357337 0.000082733 0.000036258 -0.000031951 0.000003424 0.000052739 0.000038885 0.000032110 0.000039148 0.000007746 -0.000053940 0.000089674 -0.000072640 0.000026227 -0.000164033 0.000047066 -0.000012792 -0.000012121 0.000130464 -0.000039216 -0.000072179 -0.000065071 0.000026067 0.000141866 0.000034355 -0.000013304 -0.000088812 -0.000001894 0.000004207 -0.000105727 0.000042961 -0.000018602 -0.000057195 -0.000072151 -0.000088694 -0.000035695 0.000104677 -0.000035151 -0.000054986 -0.000003187 0.000120068 192.1298999999999 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000206196 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8036.inp" -scrdir="/scratch/" chk=000206196-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 000206196 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000887 0.000203 0.012261 0.003993 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.679031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.7939050241 174 408 174 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635275 0.000000 2.679527 8.285388 0.000000 3.688144 9.073694 2.259081 0.000000 1.470527 6.534985 2.535374 2.539018 0.000000 2.381043 7.906861 1.385904 1.348695 1.501747 0.000000 1.412159 4.229647 4.087358 4.943031 2.461298 3.705595 0.000000 2.499639 3.773425 5.082713 5.400093 2.889907 4.363601 1.411393 0.000000 2.392448 3.685931 4.797645 6.080553 3.735883 4.764976 1.418336 2.451020 0.000000 4.236376 1.405918 6.897115 7.676117 5.138987 6.501297 2.827372 2.451470 2.446475 0.000000 3.773520 2.501434 6.426468 6.814931 4.306655 5.774008 2.448262 1.417220 2.827453 1.413381 0.000000 3.691623 2.385800 6.189826 7.353098 4.903295 6.070241 2.443423 2.827594 1.401736 1.420360 2.451357 0.000000 4.065822 9.683730 1.399802 2.304594 3.691399 2.249271 5.477225 6.412524 6.186831 8.293311 7.781615 7.582719 0.000000 4.497053 10.086724 2.223449 1.406801 3.656756 2.188864 5.868884 6.542168 6.823610 8.680810 7.956269 8.175622 1.398137 0.000000 6.533056 1.463501 9.212466 9.705329 7.194203 8.649944 5.131279 4.307115 4.894217 2.449486 2.890587 3.724266 10.592818 10.836614 0.000000 2.128387 6.514061 3.259266 2.885085 1.108833 2.157310 2.760849 2.846974 4.082898 5.161748 4.199275 5.108475 4.300658 4.097605 7.044336 0.000000 2.127883 6.510375 3.258418 2.886779 1.108846 2.157721 2.759095 2.845346 4.080437 5.158578 4.196874 5.105385 4.300379 4.098557 7.040462 1.799086 0.000000 2.792336 4.661024 5.052275 4.901191 2.586155 4.077450 2.190515 1.093974 3.451980 3.433233 2.166634 3.921396 6.273770 6.169247 4.948056 2.351365 2.351218 0.000000 2.574082 4.562146 4.478707 6.112338 4.040675 4.763877 2.171204 3.434966 1.094509 3.445124 3.921834 2.177052 5.807293 6.641747 5.863721 4.521083 4.518858 4.349513 0.000000 2.368023 7.737123 1.019670 3.225777 2.798798 2.130264 3.676913 4.867659 4.119639 6.385246 6.111406 5.520587 2.184390 3.221475 8.778070 3.561955 3.560210 5.057878 3.638559 0.000000 4.660462 2.796319 7.243588 7.357573 4.945027 6.444968 3.430881 2.167471 3.921299 2.190284 1.094000 3.451900 8.556675 8.589566 2.592588 4.704468 4.702509 2.469137 5.015571 7.026459 0.000000 4.571223 2.560978 6.905004 8.259229 5.876050 6.944325 3.443765 3.921543 2.179657 2.168544 3.433155 1.094148 8.272263 8.984504 4.021007 6.119441 6.116104 5.015201 2.530918 6.134351 4.346444 0.000000 4.825304 10.346297 2.186409 3.371643 4.665801 3.284581 6.212613 7.265007 6.741167 8.980741 8.593997 8.141800 1.086139 2.273776 11.342758 5.293837 5.293168 7.223126 6.205979 2.621652 9.428256 8.726920 0.000000 5.566114 11.126969 3.288337 2.177656 4.639089 3.220910 6.922985 7.527671 7.905880 9.721682 8.944854 9.251684 2.241685 1.087299 11.833262 4.990547 4.991884 7.075684 7.727533 4.265724 9.525699 10.069618 2.801714 0.000000 6.541593 2.133443 9.192358 9.535951 7.074106 8.544620 5.183754 4.229993 5.125626 2.772961 2.876121 4.093690 10.549198 10.710868 1.108164 6.756005 6.989217 4.737849 6.132935 8.826509 2.384828 4.519146 11.340974 11.679117 0.000000 7.522364 2.047782 10.198578 10.774212 8.252521 9.692937 6.111520 5.374454 5.717128 3.328069 3.963504 4.433400 11.588177 11.881672 1.099855 8.115923 8.111752 6.044993 6.609926 9.712827 3.686259 4.489633 12.302891 12.889847 1.805117 0.000000 6.539793 2.133320 9.189184 9.533061 7.071747 8.541777 5.182396 4.229111 5.124320 2.772498 2.875942 4.092745 10.545768 10.707628 1.108171 6.990591 6.749891 4.737091 6.131430 8.823343 2.385932 4.518233 11.337342 11.675822 1.810070 1.805214 0.000000 C11H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,11,12,8,9,13,14,5,10,7,6,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.2/rA:27OONN2CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s3s4s5;s1;s7;s7;s2;s8s10;s9s10;s3;s4s13;s2;s5;s5;s8;s9;s3;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7149920 0.2035000 0.1897771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5690 LenP2D= 18985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.16D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.225404015727 -685.262070093187 -0.036666077460 -685.364344096055 -0.102274002868 -685.062950141669 0.301393954386 -685.374549977877 -0.311599836208 -685.406269191689 -0.031719213812 -685.406325271335 -0.000056079645 -685.406340922652 -0.000015651317 -685.406311524858 0.000029397793 -685.406310023245 0.000001501613 -685.406312084656 -0.000002061410 -685.406312074419 0.000000010236 -685.406312093282 -0.000000018863 -685.406312094041 -0.000000000759 -685.406312094130 -0.000000000089 -685.406312094137 -0.000000000008 -685.406312094 16 6.821665190990e+02 -3.387951106703e+03 1.125584370486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595641. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 3.44D+02 1.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.29D+02 2.57D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 5.47D-01 7.61D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.74D-04 2.39D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 4.73D-08 2.65D-05. 12 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.83D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.35D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.524 3.835 133.074 -0.034 0.029 64.789 339.948 0.905 288.487 -0.092 0.091 97.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.100S 2017-11-15T03:43:26.000+01:00 -18.80347 -18.79361 -14.05211 -13.98233 -9.97248 -9.96836 -9.96541 -9.96066 -9.95326 -9.93123 -9.91629 -9.91499 -9.91286 -9.91266 -9.91086 -0.97908 -0.96896 -0.93207 -0.79608 -0.78204 -0.71803 -0.69100 -0.67895 -0.64144 -0.62313 -0.56654 -0.55361 -0.54027 -0.53067 -0.49304 -0.48747 -0.46636 -0.44072 -0.43734 -0.41457 -0.41079 -0.39303 -0.39151 -0.39026 -0.37562 -0.37299 -0.37042 -0.35554 -0.34701 -0.33239 -0.30851 -0.30040 -0.28325 -0.25434 -0.24434 -0.23418 -0.21333 -0.19966 -0.18256 -0.04606 -0.02233 -0.01086 0.01979 0.03099 0.04237 0.07203 0.08185 0.08590 0.09547 0.10164 0.12280 0.13224 0.13799 0.14491 0.14737 0.15694 0.16325 0.16535 0.17547 0.18535 0.18851 0.19583 0.20199 0.20632 0.22836 0.23025 0.24888 0.26007 0.27946 0.28058 0.28160 0.29455 0.29804 0.30188 0.30804 0.32616 0.33081 0.34277 0.34993 0.35466 0.35565 0.36210 0.36383 0.36881 0.38454 0.38757 0.38971 0.40855 0.41142 0.41878 0.42599 0.43141 0.44200 0.45469 0.45622 0.47359 0.48835 0.49784 0.50630 0.53349 0.56388 0.59876 0.61353 0.62836 0.63391 0.63505 0.64672 0.65939 0.69753 0.71263 0.77145 0.77491 0.80630 0.81802 0.82965 0.83942 0.85130 0.86376 0.88447 0.90923 0.91366 0.94089 0.95138 0.98026 1.01654 1.03581 1.03883 1.06302 1.08101 1.08557 1.12221 1.13779 1.16559 1.18531 1.20877 1.27824 1.29439 1.31300 1.33662 1.36185 1.47297 1.49136 1.74749 1.83598 22.26406 22.42593 22.45243 22.50987 22.52215 22.56593 22.61705 22.62550 22.63436 22.70407 22.77224 31.43705 31.54814 41.53926 41.57286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.314189 -0.267804 -0.374269 -0.098092 -0.333587 0.149835 0.381604 -0.334221 -0.360729 0.316333 -0.357623 -0.325709 -0.228517 -0.314762 -0.536626 0.238201 0.238183 0.249219 0.243995 0.335864 0.240952 0.253383 0.260326 0.253033 0.219787 0.245575 0.219837 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 O O N N C C C C C C C C C C C -0.314189 -0.267804 -0.038405 -0.098092 0.142798 0.149835 0.381604 -0.085003 -0.116735 0.316333 -0.116671 -0.072326 0.031809 -0.061729 0.148574 0.00000 -9.12132525e-01 2.84369856e-01 2.68106046e-03 2.14523753e+02 3.83497686e+00 1.33074336e+02 -3.37227891e-02 2.93920225e-02 6.47893585e+01 -3.6158 0.0004 0.0008 0.0009 2.4604 6.2354 19.4233 30.6824 69.4382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3327 30.6792 69.4250 91.2081 94.7335 160.5570 162.2375 239.2970 247.3513 253.6014 282.2145 362.9181 416.6829 430.2542 478.8807 513.6299 524.4530 622.1045 629.3121 667.8363 700.2329 711.0535 725.0992 735.0786 752.0528 790.9679 821.8957 826.1168 846.4594 905.3693 906.2721 952.2018 957.1519 986.7786 991.6216 1001.2326 1021.1150 1076.3523 1091.4445 1111.8075 1115.1617 1154.8349 1156.7124 1178.4321 1185.2197 1202.4820 1239.6626 1256.2661 1299.1817 1324.0699 1351.7785 1383.1523 1407.3404 1426.7685 1438.1881 1465.2831 1467.1210 1473.0503 1478.4659 1498.1848 1538.2878 1591.1191 1627.0934 2954.3181 2961.0817 3014.0530 3040.0778 3124.3277 3149.5094 3151.4348 3169.0013 3174.4580 3229.3801 3259.5728 3591.9746 4.5917 5.2766 5.0472 3.4071 3.3825 4.6729 4.3852 1.6403 4.5623 1.7302 5.0810 5.9649 3.0409 5.1258 5.0516 2.3491 5.3790 3.2564 6.8703 5.3580 5.2396 3.5448 1.1212 1.2532 4.6241 1.3130 6.7009 1.5937 1.3550 1.3791 6.8713 1.3378 3.3698 7.1205 4.3595 3.2072 1.6111 1.5429 2.0346 1.2692 1.2592 2.0699 1.3853 1.2232 1.0630 2.9770 5.6315 1.8078 1.2980 2.2243 2.1983 5.4339 3.0824 3.7645 1.1725 3.7833 1.0497 1.1377 1.1269 2.1000 5.0119 7.7645 6.4116 1.0334 1.0554 1.1062 1.1038 1.0989 1.0870 1.0881 1.0957 1.0974 1.0920 1.1085 1.0818 0.0003 0.0029 0.0143 0.0167 0.0179 0.0710 0.0680 0.0553 0.1645 0.0656 0.2384 0.4629 0.3111 0.5591 0.6826 0.3651 0.8717 0.7425 1.6031 1.4080 1.5137 1.0560 0.3473 0.3990 1.5409 0.4840 2.6669 0.6408 0.5720 0.6660 3.3251 0.7147 1.8189 4.0851 2.5257 1.8943 0.9897 1.0531 1.4280 0.9244 0.9226 1.6264 1.0921 1.0009 0.8798 2.5362 5.0989 1.6810 1.2908 2.2976 2.3667 6.1249 3.5970 4.5151 1.4289 4.7859 1.3312 1.4545 1.4512 2.7772 6.9876 11.5816 10.0010 5.3141 5.4520 5.9208 6.0105 6.3203 6.3528 6.3668 6.4830 6.5154 6.7096 6.9390 8.2237 12.7519 0.2794 3.2167 2.6416 0.4252 1.6431 10.2078 5.9222 3.8242 2.2938 14.3131 0.4954 0.0065 2.8666 1.7716 19.6681 8.8717 0.0576 0.5158 2.6086 20.2251 0.9132 95.9701 86.9810 13.6459 20.6758 7.7207 84.2400 15.8465 0.0163 7.8945 0.0009 31.2110 37.7725 10.8162 72.0171 0.1646 44.8845 21.4383 18.8797 0.1821 5.4554 0.0167 8.7050 0.7783 465.9233 4.4307 62.4098 12.4358 15.7454 31.8693 15.9767 27.9701 1.7281 23.3993 1.8244 13.4337 152.1413 13.5186 204.1400 39.1562 8.4561 1.6702 63.7119 26.1883 24.8766 52.7291 26.8946 20.6824 3.1426 11.8393 1.7649 4.2472 4.1514 60.1322 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.29 0.00 0.00 -0.25 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 0.12 0.03 -0.11 0.09 -0.03 0.11 0.09 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 0.45 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 0.39 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