Gaussian 09 GINC-KIMIK2072 CBGUSER 000292222 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24350.inp" -scrdir="/scratch/" chk=000292222.chk nprocshared=4 mem=3GB #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 000292222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 14 7 20 13 21 4 11 6 7 9 8 10 11 12 15 14 16 13 17 12 18 14 19 1.3386 1.0576 1.3646 0.9931 1.2152 1.4037 1.4275 1.4319 1.4277 1.4407 1.4161 1.417 1.3635 1.089 1.3718 1.0952 1.3876 1.085 1.438 1.0943 1.4259 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 3 6 6 7 5 5 8 1 1 5 6 6 12 5 5 14 6 6 13 4 4 7 8 8 11 2 2 10 9 9 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 11 7 9 9 8 10 10 5 11 11 12 15 15 14 16 16 13 17 17 7 12 12 11 18 18 10 14 14 13 19 19 112.0499 112.6942 117.4968 118.0554 120.2426 121.702 119.6208 118.9197 121.4595 116.6265 121.6399 121.7337 121.2978 117.9347 120.7676 120.7309 118.158 121.1111 118.8509 119.5474 121.6017 123.9367 117.6105 118.4528 120.8395 121.6664 117.4941 122.8953 114.0887 123.016 118.24 122.7791 118.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 15 15 5 5 16 16 6 6 17 17 4 4 7 7 2 2 10 10 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 13 13 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 12 12 12 12 14 14 14 14 5 11 10 14 7 12 8 10 8 10 1 11 1 11 14 16 14 16 12 15 12 15 13 17 13 17 4 12 4 12 11 18 11 18 13 19 13 19 2 14 2 14 8 18 8 18 9 19 9 19 -179.9996 -0.0007 0.0029 -179.9978 -0.0031 179.9957 -0.0137 179.9774 179.9982 -0.0107 179.9901 -0.0089 -0.022 179.9791 0.0104 -179.9909 -179.9772 0.0215 0.0308 -179.9614 -179.9601 0.0477 0.0039 -179.9948 179.9949 -0.0038 0.0152 -179.9836 -179.9859 0.0153 -0.0245 179.9732 179.9674 -0.0349 -0.0032 179.9951 179.9981 -0.0036 -179.9974 0.0034 0.0013 -179.998 -179.9973 0.0049 0.0016 -179.9962 179.9969 -0.0014 -0.0038 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4489 LenP2D= 15908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01399 0.01651 0.01688 0.01712 0.01743 0.01788 0.01924 0.01953 0.01970 0.02030 0.02036 0.02074 0.02088 0.02119 0.02159 0.02219 0.02244 0.03634 0.13831 0.15078 0.15852 0.15931 0.16011 0.16231 0.17769 0.18509 0.20206 0.21610 0.22793 0.23778 0.24180 0.24657 0.25154 0.27804 0.29153 0.33486 0.34201 0.34335 0.34733 0.35011 0.35323 0.35654 0.38055 0.38511 0.39221 0.40061 0.41341 0.42613 0.42962 0.46023 0.49124 0.49507 0.50818 0.53068 0.56124 1.09624 5.87647 RFO step: Lambda=-1.47470255D-06. 1 2 0.00054086 0.00000046 0.00000042 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.48444 2.71403 2.63763 1.87072 2.61848 2.58630 2.72137 2.74689 2.69456 2.75641 2.68260 2.79267 2.60067 2.07014 2.64020 2.06821 2.66762 2.07502 2.74251 2.06814 2.69176 2.06552 1.77520 1.95084 2.01759 2.08752 2.09269 2.10298 2.09649 2.07305 2.11364 2.14306 2.07205 2.06808 2.11678 2.06716 2.09925 2.10995 2.06246 2.11077 2.09738 2.08373 2.10207 2.15717 2.03179 2.09422 2.10328 2.13461 2.04529 2.14537 2.02367 2.11415 2.07915 2.13124 2.07279 3.14125 -0.00066 -0.00033 3.14130 -0.00218 3.13940 0.00038 -3.14139 -3.14143 -0.00002 3.14054 -0.00074 -0.00083 3.14108 0.00004 3.14150 3.14141 -0.00032 -0.00004 3.14154 -3.14145 0.00013 0.00007 3.14152 3.14148 -0.00025 0.00107 -3.14051 -3.14083 0.00078 0.00008 3.14143 -3.14150 -0.00016 -0.00012 3.14144 -3.14157 0.00000 3.14148 -0.00015 0.00003 3.14159 3.14115 -0.00021 -0.00046 3.14137 -3.14146 0.00016 0.00017 -3.14139 0.00004 0.00005 -0.00013 0.00009 -0.00018 0.00007 0.00000 -0.00012 -0.00003 -0.00021 -0.00016 -0.00011 -0.00004 -0.00006 -0.00026 -0.00001 -0.00019 -0.00005 -0.00026 -0.00002 -0.00015 0.00000 0.00039 -0.00007 -0.00031 0.00008 -0.00006 -0.00002 0.00003 0.00000 -0.00004 -0.00010 0.00030 -0.00020 -0.00009 0.00005 0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00013 0.00017 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00007 0.00000 -0.00003 0.00003 0.00016 0.00015 0.00000 0.00000 0.00020 0.00024 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00220 0.00021 0.00012 0.00043 0.00034 -0.00006 -0.00027 -0.00005 -0.00046 -0.00032 0.00018 0.00013 -0.00014 -0.00025 0.00000 -0.00021 -0.00007 -0.00048 -0.00009 -0.00051 0.00003 0.00013 -0.00099 -0.00036 0.00016 0.00006 -0.00022 0.00027 -0.00018 -0.00010 0.00032 0.00023 -0.00055 -0.00028 0.00016 0.00012 0.00005 0.00028 -0.00033 -0.00004 -0.00003 0.00007 0.00009 -0.00054 0.00045 -0.00006 -0.00005 0.00011 -0.00027 -0.00007 0.00034 -0.00023 -0.00013 0.00037 -0.00032 0.00018 0.00002 0.00002 0.00079 0.00065 0.00008 0.00013 0.00001 0.00006 0.00017 -0.00033 0.00024 -0.00026 -0.00004 0.00002 -0.00011 -0.00005 0.00013 0.00005 0.00008 0.00000 -0.00006 -0.00004 0.00000 0.00002 -0.00024 -0.00010 0.00024 0.00038 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00018 -0.00017 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00159 -0.00022 0.00009 -0.00090 0.00022 0.00014 -0.00007 0.00002 -0.00010 0.00008 -0.00064 -0.00006 -0.00004 -0.00021 -0.00002 -0.00022 -0.00005 -0.00032 0.00002 0.00014 -0.00005 -0.00004 0.00057 0.00008 0.00008 -0.00024 0.00017 -0.00008 0.00016 -0.00007 -0.00013 0.00029 -0.00016 -0.00014 0.00012 0.00002 0.00007 -0.00013 0.00006 -0.00002 -0.00005 0.00007 -0.00030 0.00002 0.00028 0.00003 -0.00004 0.00000 -0.00001 0.00012 -0.00011 0.00014 -0.00003 -0.00011 0.00019 0.00034 0.00003 0.00000 0.00125 0.00160 -0.00014 -0.00004 -0.00002 0.00008 0.00070 0.00055 0.00058 0.00043 -0.00009 -0.00002 0.00003 0.00010 -0.00001 0.00017 -0.00012 0.00007 -0.00004 -0.00005 0.00006 0.00005 -0.00061 -0.00097 -0.00046 -0.00083 -0.00027 0.00021 -0.00046 0.00003 0.00006 0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00035 -0.00010 0.00069 0.00024 0.00001 -0.00002 -0.00002 -0.00004 -0.00014 0.00062 0.00000 0.00021 -0.00047 0.00056 0.00008 -0.00033 -0.00003 -0.00056 -0.00024 -0.00047 0.00007 -0.00018 -0.00046 -0.00002 -0.00043 -0.00012 -0.00081 -0.00007 -0.00037 -0.00002 0.00009 -0.00043 -0.00028 0.00023 -0.00018 -0.00005 0.00019 -0.00002 -0.00017 0.00019 0.00052 -0.00071 -0.00042 0.00029 0.00013 0.00012 0.00015 -0.00027 -0.00006 -0.00008 0.00014 -0.00020 -0.00053 0.00073 -0.00003 -0.00009 0.00011 -0.00027 0.00005 0.00022 -0.00009 -0.00017 0.00026 -0.00013 0.00053 0.00005 0.00003 0.00203 0.00225 -0.00006 0.00009 -0.00001 0.00014 0.00088 0.00022 0.00083 0.00017 -0.00013 0.00000 -0.00008 0.00005 0.00012 0.00022 -0.00004 0.00007 -0.00010 -0.00009 0.00006 0.00007 -0.00085 -0.00107 -0.00022 -0.00045 -0.00035 0.00012 -0.00046 0.00001 0.00007 0.00011 -0.00006 -0.00002 0.00001 0.00004 0.00000 0.00002 0.00031 -0.00014 0.00052 0.00007 0.00000 -0.00004 -0.00002 -0.00006 2.48430 2.71465 2.63763 1.87093 2.61800 2.58686 2.72145 2.74655 2.69453 2.75585 2.68236 2.79221 2.60074 2.06996 2.63973 2.06819 2.66719 2.07490 2.74171 2.06807 2.69139 2.06550 1.77529 1.95042 2.01731 2.08775 2.09251 2.10293 2.09668 2.07303 2.11347 2.14324 2.07257 2.06737 2.11636 2.06745 2.09938 2.11008 2.06261 2.11050 2.09732 2.08365 2.10221 2.15697 2.03127 2.09495 2.10326 2.13452 2.04540 2.14510 2.02371 2.11437 2.07906 2.13107 2.07305 3.14112 -0.00014 -0.00028 3.14133 -0.00015 -3.14154 0.00032 -3.14130 -3.14144 0.00013 3.14141 -0.00051 -0.00001 3.14125 -0.00009 3.14149 3.14133 -0.00027 0.00008 -3.14142 -3.14149 0.00020 -0.00003 3.14144 3.14154 -0.00018 0.00022 -3.14158 -3.14105 0.00033 -0.00027 3.14155 3.14123 -0.00014 -0.00005 3.14156 3.14156 -0.00002 3.14150 -0.00011 0.00003 -3.14158 3.14146 -0.00035 0.00006 3.14144 -3.14145 0.00012 0.00015 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000098 0.002575 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283870e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 14 7 20 13 21 4 11 6 7 9 8 10 11 12 15 14 16 13 17 12 18 14 19 1.3147 1.4362 1.3958 0.9899 1.3856 1.3686 1.4401 1.4536 1.4259 1.4586 1.4196 1.4778 1.3762 1.0955 1.3971 1.0944 1.4116 1.0981 1.4513 1.0944 1.4244 1.093 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 7 13 3 6 6 7 5 5 8 1 1 5 6 6 12 5 5 14 6 6 13 4 4 7 8 8 11 2 2 10 9 9 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 11 7 9 9 8 10 10 5 11 11 12 15 15 14 16 16 13 17 17 7 12 12 11 18 18 10 14 14 13 19 19 101.7115 111.775 115.5993 119.6061 119.9021 120.4918 120.1202 118.777 121.1028 122.7882 118.7197 118.4921 121.2824 118.4396 120.278 120.8913 118.1704 120.9382 120.1711 119.389 120.44 123.5969 116.4131 119.99 120.5092 122.3042 117.1866 122.9207 115.9476 121.1317 119.1268 122.1111 118.7622 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 21 21 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 6 6 15 15 5 5 16 16 6 6 17 17 4 4 7 7 2 2 10 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 13 13 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 12 12 12 12 14 14 14 5 11 10 14 7 12 8 10 8 10 1 11 1 11 14 16 14 16 12 15 12 15 13 17 13 17 4 12 4 12 11 18 11 18 13 19 13 19 2 14 2 14 8 18 8 18 9 19 9 179.9802 -0.0379 -0.0187 179.9835 -0.125 -180.1259 0.0218 -179.9884 -179.9908 -0.0009 179.9397 -0.0423 -0.0477 179.9704 0.0025 179.9944 179.9898 -0.0183 -0.0024 -180.0029 -179.992 0.0075 0.0039 179.9959 179.9937 -0.0143 0.0611 -179.938 -179.9562 0.0447 0.0047 179.9906 180.0052 -0.0089 -0.0069 179.9914 180.0014 -0.0003 179.9938 -0.0085 0.0019 -180.0004 179.9747 -0.0119 -0.0261 179.9873 -179.9922 0.0094 0.0099 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 0 182.11189999999993 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284539 0.000000 2.565867 8.322126 0.000000 2.902974 7.819544 1.215208 0.000000 2.358032 4.137660 4.186935 3.794873 0.000000 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0.00017 0.20977 -0.21931 0.00016 -0.10434 0.59502 0.00055 0.33288 0.82006 0.59830 -0.08718 -1.45394 0.76352 -0.37750 -0.00272 0.14117 -0.41915 -0.45283 0.58704 0.51198 -0.10664 -0.01629 -0.11403 0.01486 -0.02274 0.14144 -0.39461 -0.16861 -0.02725 -0.13164 -0.17012 -0.01837 0.39541 0.07699 -0.01313 0.04802 -0.05007 0.01965 0.01094 0.00204 -0.05012 0.01410 0.01619 0.00637 -0.00525 -0.00286 0.00035 0.00118 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13225 0.85948 0.94360 0.89422 1.14432 1.09339 1.23091 0.32116 0.30058 0.48647 1.13226 0.85946 0.94808 0.88910 1.06059 1.11026 1.30131 0.28527 0.30691 0.51712 1.13251 0.85912 0.97312 0.90842 1.34108 1.03460 0.99516 0.45733 0.18977 0.37250 1.16009 0.82978 0.93650 0.77209 1.03508 1.02865 0.74230 0.18150 0.06127 0.21454 1.17423 0.81381 0.74885 0.45537 0.90392 0.92218 0.82621 -0.09883 -0.16951 0.23569 1.17437 0.81378 0.76072 0.42919 0.93113 0.92514 0.75019 -0.13839 -0.37166 0.19266 1.17444 0.81371 0.78147 0.31586 0.96421 0.81173 0.76210 0.03203 0.04258 0.17782 1.17430 0.81404 0.74777 0.53618 0.92691 0.92887 0.79166 0.14310 0.14143 0.25620 1.17437 0.81399 0.75615 0.53639 0.93170 0.95625 0.73215 0.03374 0.16240 0.21843 1.17422 0.81403 0.73941 0.56005 0.91745 0.92579 0.83025 0.17747 0.21052 0.28121 1.17422 0.81395 0.75724 0.37480 0.84937 0.92664 0.86284 0.05346 0.00609 0.26164 1.17438 0.81400 0.75457 0.55485 0.95542 0.92127 0.74024 0.07157 0.11684 0.21986 1.17446 0.81396 0.78257 0.29202 0.77693 0.97531 0.78809 -0.00583 -0.11207 0.18825 1.17432 0.81408 0.75010 0.54964 0.94949 0.90891 0.78535 0.08862 0.10875 0.23889 0.51820 0.23852 0.51043 0.20494 0.51714 0.23363 0.51039 0.23302 0.51165 0.21987 0.42147 0.19536 0.47987 0.15684 -4.7089 -2.2778 0.0404 5.2310 -88.6339 -69.6266 -82.5858 7.4911 0.2740 0.1126 -8.3518 10.6555 -2.3037 7.4911 0.2740 0.1126 -103.6689 -12.4250 2.9027 -17.9007 -37.5260 2.5146 8.4672 2.7632 0.9001 0.1482 -3120.6458 -724.0555 -85.2989 139.6617 30.6971 -28.1777 -3.1909 22.2580 -6.2881 -495.8860 -489.3026 -161.6888 -2.1339 5.4273 -4.6457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1OON2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462078 0.000000 2.457579 8.450810 0.000000 2.866916 7.882751 1.385639 0.000000 2.431293 4.216540 4.235471 3.797477 0.000000 3.719421 3.751036 5.045483 4.236554 1.440084 0.000000 1.314709 5.669906 2.785121 2.509063 1.453591 2.501018 0.000000 4.203524 4.972217 4.784903 3.664109 2.511894 1.458628 2.890172 0.000000 2.891712 3.674299 5.162908 5.004113 1.425899 2.480799 2.499906 3.814422 0.000000 4.890785 2.466290 6.438630 5.655781 2.461154 1.419568 3.790124 2.506398 2.834318 0.000000 2.404087 6.522951 2.330637 1.368611 2.519200 2.870398 1.477819 2.455219 3.833385 4.289965 0.000000 3.720885 6.197583 3.650570 2.397168 2.896727 2.471084 2.536577 1.376214 4.322257 3.764031 1.451276 0.000000 5.109352 1.395775 7.055563 6.501243 2.822607 2.454014 4.276198 3.795605 2.432752 1.411642 5.147473 4.925018 0.000000 4.288241 2.391025 6.517288 6.237536 2.455762 2.861539 3.782688 4.320079 1.397131 2.469992 4.974855 5.161440 1.424418 0.000000 5.298937 5.095429 5.757947 4.544080 3.490756 2.202175 3.985318 1.095470 4.680052 2.725336 3.453700 2.148086 4.131460 4.944166 0.000000 2.549839 4.561784 4.994080 5.134121 2.168983 3.460697 2.695562 4.678663 1.094449 3.928472 4.163782 4.949830 3.435797 2.173027 5.625018 0.000000 5.857366 2.735790 7.182862 6.251601 3.457641 2.179628 4.676502 2.727608 3.932347 1.098053 4.921671 4.098859 2.183822 3.464846 2.485945 5.026525 0.000000 4.580675 7.134206 3.952460 2.572511 3.990444 3.479364 3.509148 2.168297 5.416202 4.671181 2.180662 1.094411 5.915727 6.237027 2.513502 6.021243 4.827661 0.000000 4.975598 2.578227 7.327732 7.178446 3.459095 3.953975 4.681196 5.412598 2.184072 3.446324 5.964858 6.236970 2.173011 1.093024 6.013749 2.540845 4.348674 7.317937 0.000000 1.436204 7.737676 1.092095 2.009434 3.554771 4.601393 2.134874 4.662211 4.277339 5.923184 2.318989 3.768094 6.355701 5.663680 5.718662 3.984383 6.780425 4.341248 6.398846 0.000000 7.069073 0.989943 8.887718 8.184232 4.709470 3.953077 6.146550 4.964780 4.414220 2.544111 6.815788 6.281668 1.988297 3.245743 4.871571 5.380503 2.389199 7.124253 3.555512 8.264202 0.000000 1.7937163 0.4212105 0.3411093 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4477 LenP2D= 15823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.50D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.596073044538 -664.650367801136 -0.054294756598 -663.493375242968 1.156992558169 -664.750585042220 -1.257209799252 -664.692974736128 0.057610306092 -664.754879728853 -0.061904992725 -664.794364762711 -0.039485033859 -664.794797200762 -0.000432438051 -664.795007556508 -0.000210355745 -664.795045090361 -0.000037533854 -664.795046545571 -0.000001455210 -664.794946595413 0.000099950159 -664.794946638228 -0.000000042816 -664.794946691193 -0.000000052965 -664.794946749969 -0.000000058776 -664.794946783758 -0.000000033789 -664.794946784679 -0.000000000920 -664.794946784715 -0.000000000037 -664.794946784718 -0.000000000003 -664.794946784724 -0.000000000006 -664.794946785 20 6.624868397622e+02 -3.198260263066e+03 1.048568438252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85262814e+00 -8.96148617e-01 1.59141290e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025993726 0.036044484 0.000143076 -0.028576996 -0.007820613 0.000354755 0.045476167 0.123044388 0.001210881 -0.029846488 -0.118711222 -0.001400654 0.004346160 0.000823553 -0.000044285 0.001423871 -0.007123936 -0.000137305 -0.009021799 -0.004009660 0.000058599 -0.015104767 -0.005351466 0.000158931 0.016219729 0.010232674 -0.000113726 0.008658182 0.000889578 -0.000135736 -0.010480527 -0.011412462 -0.000001493 0.018970781 0.000590346 -0.000296184 0.001323903 0.007976733 0.000103484 -0.006555516 -0.003649585 0.000043912 -0.000685138 -0.004404472 -0.000039426 -0.000275827 -0.000929976 0.000002530 -0.003454038 -0.007403279 -0.000065019 0.001408097 0.000458250 -0.000027801 -0.002261619 0.001317860 0.000056243 -0.018228915 -0.013789567 0.000093642 0.000671014 0.003228372 0.000035577 0.123044388 0.024322467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.815450860106 -664.815475350184 -0.000024490078 -664.815449852504 0.000025497680 -664.815481522275 -0.000031669771 -664.815484144224 -0.000002621949 -664.815484539034 -0.000000394811 -664.815484567467 -0.000000028433 -664.815484570546 -0.000000003079 -664.815484571504 -0.000000000958 -664.815484571557 -0.000000000053 -664.815484571547 0.000000000010 -664.815484571550 -0.000000000002 -664.815484572 12 6.617853297083e+02 -3.177342013000e+03 1.038460897081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.826343 -18.815689 -18.783224 -14.089396 -10.009765 -10.005013 -9.965107 -9.955789 -9.939292 -9.938738 -9.936646 -9.936547 -9.933683 -9.931941 -1.027404 -1.005787 -0.962026 -0.825286 -0.800260 -0.748847 -0.718920 -0.692685 -0.646956 -0.605241 -0.585119 -0.562436 -0.533033 -0.504949 -0.483149 -0.471003 -0.443431 -0.420904 -0.412641 -0.407218 -0.400266 -0.388638 -0.379032 -0.372717 -0.357678 -0.348246 -0.332719 -0.327237 -0.318220 -0.298234 -0.294248 -0.264913 -0.232112 -0.217477 -0.213133 -0.145194 -0.087059 -0.050505 -0.027317 0.005701 0.033605 0.055432 0.072994 0.086467 0.107678 0.111620 0.125386 0.136665 0.150489 0.160256 0.163589 0.168984 0.199195 0.212683 0.225513 0.230412 0.236960 0.255229 0.265232 0.271983 0.281105 0.286048 0.307755 0.316600 0.328334 0.329622 0.331465 0.338014 0.346526 0.359046 0.369191 0.380402 0.386397 0.387754 0.388820 0.389249 0.412833 0.416060 0.427284 0.430060 0.447162 0.470601 0.482823 0.503833 0.517405 0.534303 0.542018 0.549703 0.556134 0.580510 0.595878 0.632335 0.641820 0.654004 0.671336 0.676378 0.706878 0.738017 0.748809 0.766123 0.767087 0.789145 0.821465 0.846100 0.895551 0.908208 0.928100 0.949773 0.967419 0.991338 1.004193 1.011336 1.036103 1.062191 1.097862 1.122196 1.154963 1.189725 1.207552 1.281823 1.368319 1.411417 1.429294 1.604672 1.693173 1.715090 22.210494 22.437014 22.532415 22.548329 22.572226 22.616060 22.684356 22.692520 22.724814 22.758927 31.455195 41.456274 41.485988 41.535993 29.116583 29.116305 29.117060 22.047540 15.954520 15.957091 15.952190 15.954075 15.952035 15.953270 15.954234 15.954406 15.954472 15.954313 2.395757 2.588753 2.646913 1.661925 1.899780 1.777708 1.742896 1.740041 1.893695 1.657283 1.689071 1.605191 1.732714 1.470381 1.652778 1.517125 1.444493 1.613758 1.224877 1.569940 1.673446 1.393777 1.480923 1.791418 1.732164 1.854650 2.138780 1.537777 1.815857 1.460774 2.194469 1.474330 1.767678 1.608655 2.504792 2.131858 1.515158 1.768996 1.610982 1.464980 1.886781 2.851641 1.673671 1.475803 1.643637 1.941284 1.566113 1.802676 1.530645 1.684488 1.517121 1.753175 1.510920 1.389377 1.888202 1.478705 1.269926 2.030302 1.394633 1.338312 1.381486 1.700026 1.904310 1.884598 2.088785 1.451832 2.180303 1.398038 1.904139 1.769389 1.713839 1.505937 1.530114 2.045427 2.006469 2.636617 1.531245 2.176300 2.072862 2.447110 2.255825 2.164610 1.547901 2.548243 2.382188 1.609059 2.650665 2.314019 2.028058 2.488801 2.062953 3.051780 3.246984 2.422552 2.745808 2.553218 2.110108 2.493311 2.106566 2.627318 2.053647 2.210316 2.408343 2.721800 2.858486 2.870148 2.595191 2.813142 2.949461 2.917622 2.633324 2.890582 2.706009 2.886300 2.816710 3.001959 2.842288 2.954184 2.734271 2.830296 3.135609 3.073008 3.708193 4.954827 5.058768 5.186966 57.415138 57.408848 57.401680 57.405144 57.412039 57.399775 57.401167 57.399320 57.390880 57.378993 80.063684 105.849130 105.845836 105.842636 6.617853297083D+02 PT4378.600S 2018-04-10T06:48:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.406381 -0.410373 -0.263606 0.038191 0.188059 0.532879 0.124068 -0.460455 -0.315581 -0.630390 -0.080251 -0.322994 0.326324 -0.368150 0.243278 0.284628 0.249226 0.256592 0.268475 0.383170 0.363290 0.00000 -10.00501 -9.96511 -9.95579 -9.93929 -9.93874 -9.93665 -9.93655 -9.93368 -9.93194 -1.02740 -1.00579 -0.96203 -0.82529 -0.80026 -0.74885 -0.71892 -0.69269 -0.64696 -0.60524 -0.58512 -0.56244 -0.53303 -0.50495 -0.48315 -0.47100 -0.44343 -0.42090 -0.41264 -0.40722 -0.40027 -0.38864 -0.37903 -0.37272 -0.35768 -0.34825 -0.33272 -0.32724 -0.31822 -0.29823 -0.29425 -0.26491 -0.23211 -0.21748 -0.21313 -0.14519 -0.08706 -0.05050 -0.02732 0.00570 0.03360 0.05543 0.07299 0.08647 0.10768 0.11162 0.12539 0.13666 0.15049 0.16026 0.16359 0.16898 0.19920 0.21268 0.22551 0.23041 0.23696 0.25523 0.26523 0.27198 0.28110 0.28605 0.30775 0.31660 0.32833 0.32962 0.33147 0.33801 0.34653 0.35905 0.36919 0.38040 0.38640 0.38775 0.38882 0.38925 0.41283 0.41606 0.42728 0.43006 0.44716 0.47060 0.48282 0.50383 0.51741 0.53430 0.54202 0.54970 0.55613 0.58051 0.59588 0.63233 0.64182 0.65400 0.67134 0.67638 0.70688 0.73802 0.74881 0.76612 0.76709 0.78915 0.82147 0.84610 0.89555 0.90821 0.92810 0.94977 0.96742 0.99134 1.00419 1.01134 1.03610 1.06219 1.09786 1.12220 1.15496 1.18973 1.20755 1.28182 1.36832 1.41142 1.42929 1.60467 1.69317 1.71509 22.21049 22.43701 22.53241 22.54833 22.57223 22.61606 22.68436 22.69252 22.72481 22.75893 31.45519 41.45627 41.48599 41.53599 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 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 -18.82634 -18.81569 -18.78322 -14.08940 -10.00977 -10.00501 -9.96511 -9.95579 -9.93929 -9.93874 -9.93665 -9.93655 -9.93368 -9.93194 -1.02740 -1.00579 -0.96203 -0.82529 -0.80026 -0.74885 -0.71892 -0.69269 -0.64696 -0.60524 -0.58512 -0.56244 -0.53303 -0.50495 -0.48315 -0.47100 -0.44343 -0.42090 -0.41264 -0.40722 -0.40027 -0.38864 -0.37903 -0.37272 -0.35768 -0.34825 -0.33272 -0.32724 -0.31822 -0.29823 -0.29425 -0.26491 -0.23211 -0.21748 -0.21313 -0.14519 -0.08706 -0.05050 -0.02732 0.00570 0.03360 0.05543 0.07299 0.08647 0.10768 0.11162 0.12539 0.13666 0.15049 0.16026 0.16359 0.16898 0.19920 0.21268 0.22551 0.23041 0.23696 0.25523 0.26523 0.27198 0.28110 0.28605 0.30775 0.31660 0.32833 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0.00122 0.19246 -0.01025 0.19883 0.16636 0.00058 -0.08601 0.00078 -0.09188 0.96853 0.17664 0.00838 0.29225 0.61857 -0.47642 -1.38859 0.58261 -0.54958 -0.01888 0.16408 -0.25322 0.78420 -0.40464 0.49485 -0.11270 -0.05906 -0.11601 0.03345 -0.01046 0.12487 -0.36676 -0.14162 0.00494 -0.23211 0.00993 -0.00790 0.37417 0.03507 -0.01304 0.04833 -0.03789 0.03074 -0.02036 -0.00277 -0.04385 0.02238 0.01531 0.00117 -0.00447 -0.00321 -0.00384 0.00023 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85925 0.95885 0.90908 1.24160 1.08009 1.06143 0.40292 0.28872 0.42180 1.13231 0.85942 0.95049 0.89763 1.05110 1.10137 1.30167 0.30254 0.29586 0.52069 1.13257 0.85910 0.97352 0.92548 1.23871 0.93433 1.18538 0.42605 0.17423 0.47952 1.16033 0.82959 0.94251 0.83728 1.03803 0.90189 0.77896 0.17090 0.08940 0.24583 1.17427 0.81382 0.74738 0.47197 0.90236 0.91327 0.82085 -0.10103 -0.20848 0.24086 1.17439 0.81380 0.75924 0.45049 0.92383 0.91838 0.74991 -0.14502 -0.35081 0.19481 1.17453 0.81370 0.78312 0.35927 0.94291 0.84038 0.71709 0.00811 0.07713 0.18279 1.17435 0.81404 0.74997 0.55368 0.92201 0.92610 0.77282 0.12081 0.13582 0.25501 1.17440 0.81399 0.75769 0.55385 0.92318 0.96028 0.71979 0.05076 0.16189 0.21313 1.17428 0.81404 0.74036 0.57728 0.91171 0.91988 0.81543 0.15569 0.19987 0.28066 1.17430 0.81396 0.76387 0.39967 0.85196 0.92871 0.82539 0.00773 0.05209 0.24799 1.17440 0.81402 0.75457 0.55888 0.94935 0.91061 0.74703 0.07270 0.10863 0.22337 1.17451 0.81399 0.78059 0.31949 0.76696 0.96686 0.78058 -0.00432 -0.09898 0.19199 1.17434 0.81411 0.74928 0.55922 0.94017 0.90770 0.78281 0.09326 0.09830 0.24230 0.51445 0.24251 0.50966 0.20318 0.51206 0.24756 0.50929 0.22914 0.50966 0.22448 0.42846 0.20225 0.48182 0.15412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.356218 -0.413084 -0.328880 0.005272 0.224734 0.510986 0.100959 -0.424623 -0.328951 -0.589194 -0.065678 -0.313557 0.308334 -0.361474 0.243036 0.287159 0.240388 0.261572 0.265863 0.369295 0.364060 0.00000 -2.17602389e+00 -1.35503070e+00 1.48729764e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5309 -3.4441 0.0378 6.5157 -91.0622 -71.1745 -83.0571 4.6331 0.2870 0.1696 -9.2976 10.5901 -1.2925 4.6331 0.2870 0.1696 -106.0397 -26.5874 2.8499 -24.9071 -46.7965 2.4397 8.1903 0.9627 0.8843 0.2073 -3255.3940 -753.4286 -85.9779 106.4783 31.6441 -65.7671 -2.6558 23.0215 -5.9303 -514.9448 -511.1630 -164.3706 -1.4712 5.4585 -11.7335 0 -664.8154846 3.725E-9 1.194E-4 -6.9125545,7.8734956,-0.9609411,3.4445894,0.2134046,0.1261032 C01 [X(C10H7N1O3)] -2.1760239 -1.3550307 0.014873 @ -0.000072176 -0.000089820 0.000067866 0.000115764 0.000107141 -0.000001430 -0.000170871 -0.000119019 0.000189073 0.000259881 -0.000010727 -0.000179558 0.000163674 -0.000029183 -0.000007831 0.000005973 -0.000100846 0.000027845 0.000117420 0.000094180 -0.000074457 -0.000174543 0.000002509 -0.000007091 -0.000220559 -0.000099651 0.000004075 -0.000037400 0.000060182 -0.000005426 -0.000544345 -0.000129327 0.000046661 0.000167182 0.000245180 0.000087106 0.000124839 0.000005416 -0.000001174 0.000149434 -0.000091671 -0.000006571 0.000034657 0.000054783 -0.000010882 -0.000037397 0.000003073 -0.000002844 0.000034031 0.000032634 -0.000000609 -0.000016810 0.000018131 -0.000000950 0.000013353 0.000008999 -0.000005125 0.000071084 0.000141057 -0.000116305 0.000016808 -0.000103040 -0.000002373 182.11189999999993 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1OON2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292222 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1OON2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25846.inp" -scrdir="/scratch/" chk=000292222-Freq.chk nprocshared=4 mem=3GB #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 000292222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000605 0.000134 0.003845 0.001112 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.716992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.2803403365 154 364 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1OON2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462078 0.000000 2.457579 8.450810 0.000000 2.866915 7.882751 1.385639 0.000000 2.431294 4.216540 4.235471 3.797477 0.000000 3.719421 3.751036 5.045483 4.236553 1.440084 0.000000 1.314709 5.669905 2.785121 2.509063 1.453591 2.501017 0.000000 4.203524 4.972216 4.784903 3.664109 2.511894 1.458627 2.890172 0.000000 2.891712 3.674299 5.162908 5.004113 1.425900 2.480799 2.499906 3.814422 0.000000 4.890785 2.466290 6.438629 5.655781 2.461153 1.419568 3.790123 2.506397 2.834318 0.000000 2.404087 6.522951 2.330637 1.368610 2.519200 2.870398 1.477819 2.455219 3.833386 4.289965 0.000000 3.720885 6.197583 3.650570 2.397167 2.896727 2.471084 2.536577 1.376215 4.322257 3.764031 1.451276 0.000000 5.109352 1.395776 7.055562 6.501242 2.822606 2.454014 4.276197 3.795604 2.432751 1.411642 5.147472 4.925017 0.000000 4.288242 2.391025 6.517288 6.237536 2.455762 2.861539 3.782688 4.320078 1.397131 2.469993 4.974855 5.161440 1.424418 0.000000 5.298937 5.095429 5.757946 4.544079 3.490755 2.202175 3.985317 1.095470 4.680052 2.725335 3.453699 2.148085 4.131460 4.944166 0.000000 2.549839 4.561784 4.994079 5.134120 2.168984 3.460697 2.695561 4.678662 1.094450 3.928472 4.163782 4.949830 3.435797 2.173028 5.625018 0.000000 5.857366 2.735790 7.182862 6.251601 3.457640 2.179628 4.676501 2.727608 3.932346 1.098053 4.921671 4.098859 2.183822 3.464845 2.485945 5.026525 0.000000 4.580676 7.134206 3.952461 2.572512 3.990443 3.479364 3.509149 2.168297 5.416203 4.671180 2.180662 1.094411 5.915727 6.237027 2.513502 6.021243 4.827661 0.000000 4.975598 2.578227 7.327731 7.178445 3.459095 3.953974 4.681195 5.412597 2.184071 3.446324 5.964858 6.236969 2.173010 1.093024 6.013748 2.540845 4.348674 7.317937 0.000000 1.436204 7.737676 1.092095 2.009433 3.554771 4.601393 2.134874 4.662211 4.277339 5.923184 2.318989 3.768094 6.355701 5.663680 5.718661 3.984383 6.780425 4.341248 6.398846 0.000000 7.069073 0.989943 8.887718 8.184232 4.709470 3.953077 6.146550 4.964780 4.414220 2.544111 6.815788 6.281668 1.988297 3.245743 4.871572 5.380504 2.389199 7.124253 3.555513 8.264202 0.000000 C10H7NO3 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 0 182.11189999999993 AuxInfo=1/0/N:8,14,9,12,10,6,13,5,11,7,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1OON2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s1s5;s6;s5;s6;s4s7;s8s11;s2s10;s9s13;s8;s9;s10;s12;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7937165 0.4212105 0.3411094 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= 4851 NPrTT= 25515 LenC2= 4477 LenP2D= 15823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.50D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.606712412892 -664.653593253914 -0.046880841023 -664.605830840318 0.047762413596 -664.451308814055 0.154522026263 -664.804956808193 -0.353647994138 -664.806901963325 -0.001945155132 -664.814025322582 -0.007123359257 -664.815317925385 -0.001292602803 -664.815381386966 -0.000063461581 -664.815398166946 -0.000016779980 -664.815400271040 -0.000002104095 -664.815482187131 -0.000081916090 -664.815482193531 -0.000000006400 -664.815482233484 -0.000000039952 -664.815482393895 -0.000000160411 -664.815482476107 -0.000000082213 -664.815482480395 -0.000000004287 -664.815482480554 -0.000000000159 -664.815482480611 -0.000000000057 -664.815482480608 0.000000000003 -664.815482481 20 6.617855065686e+02 -3.177342659421e+03 1.038461330035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.80D-15 1.52D-09 XBig12= 1.67D+03 2.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 4.20D+02 3.23D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 2.00D+00 1.89D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 1.21D-03 4.96D-03. 57 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 2.98D-07 7.90D-05. 14 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 5.69D-11 1.30D-06. 2 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 9.28D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.293 2.999 132.784 0.000 -0.003 48.440 722.644 31.956 304.618 0.005 0.018 72.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT805S 2018-04-10T06:51:47.000+02:00 -18.82633 -18.81569 -18.78322 -14.08939 -10.00976 -10.00500 -9.96511 -9.95578 -9.93929 -9.93873 -9.93664 -9.93654 -9.93368 -9.93193 -1.02740 -1.00578 -0.96203 -0.82529 -0.80026 -0.74885 -0.71891 -0.69268 -0.64695 -0.60524 -0.58511 -0.56243 -0.53303 -0.50495 -0.48315 -0.47100 -0.44343 -0.42090 -0.41264 -0.40721 -0.40026 -0.38863 -0.37903 -0.37271 -0.35768 -0.34824 -0.33271 -0.32723 -0.31822 -0.29823 -0.29425 -0.26491 -0.23211 -0.21747 -0.21313 -0.14519 -0.08705 -0.05050 -0.02731 0.00571 0.03361 0.05543 0.07301 0.08648 0.10769 0.11163 0.12539 0.13667 0.15050 0.16027 0.16360 0.16900 0.19922 0.21270 0.22553 0.23043 0.23707 0.25524 0.26526 0.27206 0.28112 0.28605 0.30774 0.31661 0.32837 0.32964 0.33150 0.33800 0.34654 0.35904 0.36921 0.38041 0.38646 0.38778 0.38883 0.38926 0.41287 0.41606 0.42730 0.43006 0.44718 0.47062 0.48282 0.50384 0.51740 0.53427 0.54201 0.54970 0.55612 0.58049 0.59587 0.63233 0.64182 0.65401 0.67133 0.67637 0.70686 0.73801 0.74879 0.76613 0.76707 0.78912 0.82146 0.84611 0.89555 0.90823 0.92810 0.94980 0.96742 0.99143 1.00423 1.01133 1.03611 1.06220 1.09791 1.12224 1.15502 1.18975 1.20759 1.28186 1.36832 1.41142 1.42928 1.60466 1.69318 1.71507 22.21050 22.43702 22.53242 22.54834 22.57223 22.61607 22.68437 22.69253 22.72482 22.75894 31.45520 41.45627 41.48600 41.53599 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 O O O N C C C C C C C C C C H H H H H H H -0.356190 -0.413090 -0.328888 0.005282 0.224750 0.510792 0.100870 -0.424593 -0.328873 -0.589074 -0.065540 -0.313587 0.308356 -0.361523 0.243032 0.287134 0.240361 0.261580 0.265853 0.369301 0.364047 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 O O O N C C C C C C C C C C -0.356190 -0.049043 0.040413 0.005282 0.224750 0.510792 0.100870 -0.181561 -0.041738 -0.348713 -0.065540 -0.052007 0.308356 -0.095670 0.00000 2.27179621e+00 1.18737196e+00 3.88666669e-04 2.47293153e+02 2.99866941e+00 1.32783542e+02 -2.57446731e-04 -2.79598236e-03 4.84404006e+01 -5.0534 -0.0012 -0.0010 -0.0008 7.6174 8.4238 71.1574 119.6253 170.9829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.1567 119.6251 170.9822 192.3064 258.8964 303.2155 305.6352 364.7798 396.0258 408.1218 420.2191 425.3803 487.9471 512.4355 525.1671 525.5968 606.0534 627.4812 653.2041 690.7887 715.7607 787.9536 805.6321 819.6713 850.2401 876.2435 940.1599 970.4978 979.2917 991.4409 1043.8110 1058.0247 1099.0328 1125.7395 1147.8064 1189.0347 1225.6627 1257.5432 1265.8811 1296.4769 1347.9156 1392.3197 1412.2289 1436.2393 1463.8255 1489.6114 1566.8536 1598.3917 1613.8711 1631.8710 2064.4643 3114.6764 3139.1291 3158.9612 3170.3429 3183.1922 3576.1021 9.3906 5.7732 6.5879 6.8418 4.2886 6.5676 5.5993 8.9626 7.9426 5.2295 1.2765 2.2844 6.8014 5.9193 9.7042 3.3056 5.9576 4.1702 7.0962 3.2757 7.0409 2.5822 1.5592 5.8008 1.6287 1.8403 3.4483 6.8871 1.3109 1.3478 8.8851 1.0931 1.8302 1.5113 1.2326 1.3809 2.7507 2.3071 2.1086 2.0226 3.8002 3.0614 5.4549 5.7368 3.5101 3.4190 6.1921 2.7068 3.9442 3.9266 1.0845 1.0918 1.0879 1.0893 1.0976 1.0971 1.0661 0.0280 0.0487 0.1135 0.1491 0.1694 0.3558 0.3082 0.7027 0.7339 0.5132 0.1328 0.2435 0.9541 0.9158 1.5769 0.5380 1.2893 0.9674 1.7839 0.9210 2.1253 0.9446 0.5962 2.2962 0.6937 0.8325 1.7958 3.8219 0.7407 0.7805 5.7037 0.7210 1.3025 1.1285 0.9568 1.1503 2.4346 2.1496 1.9908 2.0031 4.0680 3.4966 6.4099 6.9723 4.4315 4.4699 8.9566 4.0746 6.0527 6.1608 2.7233 6.2405 6.3165 6.4044 6.4997 6.5494 8.0329 0.2122 0.0903 0.3172 1.6771 0.5804 1.1352 0.0359 4.7070 6.1207 17.6889 153.3991 14.3270 9.5816 2.1361 7.2079 9.6323 15.1943 1.5863 15.8862 12.9133 1.8896 1.3662 10.5817 5.4326 31.9743 69.9463 2.3345 36.9905 0.0089 0.3209 151.8390 145.3077 6.9874 178.0126 197.2260 0.8260 22.0381 20.3937 101.3501 5.5002 17.9214 118.7738 3.2723 370.0003 64.6803 6.5598 12.3250 10.1812 277.5900 81.2638 146.9434 12.7889 5.4925 0.2155 8.0784 3.6417 85.8544 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.20 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 0.28 0.00 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