Gaussian 09 GINC-KIMIK2073 CBGUSER 000270268 EM64L-G09RevD.01 17-Mar-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 178.12319999999994 0 1 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23865.inp" -scrdir="/scratch/" chk=000270268.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 000270268 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 25 13 14 5 6 15 16 7 17 18 8 9 14 19 20 11 21 12 22 11 12 13 23 24 1.3816 0.995 1.211 1.1555 1.5357 1.5041 1.1095 1.1117 1.5365 1.1099 1.1092 1.4052 1.4045 1.4534 1.1165 1.1158 1.3937 1.0889 1.3945 1.0898 1.4056 1.4039 1.4743 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 5 5 5 14 14 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 14 19 20 19 20 20 11 21 21 12 22 22 12 13 13 10 23 23 10 24 24 2 10 10 112.0132 110.4488 110.2789 110.016 110.6181 110.465 104.8846 112.1673 109.7856 109.8045 109.9739 109.1749 105.7301 120.1294 120.1039 119.7653 111.9341 109.6871 110.4415 109.4561 109.6695 105.4451 120.1807 120.0865 119.7327 120.2283 120.0269 119.7448 120.1207 118.3225 121.5567 119.8665 120.6348 119.4987 119.8383 120.6065 119.5553 118.8551 111.6937 129.4511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 14 14 7 7 1 1 -1 -2 179.8674 estimate D2E/DX2|estimate D2E/DX2 179.9587 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 25 25 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 12 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 2 10 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 14 19 20 14 19 20 14 19 20 11 21 11 21 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 2 1 2 -0.1386 179.9188 -179.9946 -57.4088 58.4258 57.4289 -179.9853 -64.1508 -57.7884 64.7974 -179.368 -90.1469 89.4246 32.2309 -148.1976 147.9111 -32.5174 67.5763 -170.7251 -54.9262 -54.9028 66.7958 -177.4053 -170.4841 -48.7855 67.0134 179.7094 -0.3932 0.1365 -179.9661 -179.713 0.3845 -0.14 179.9575 -0.0927 179.8892 -179.9904 -0.0086 0.0997 -179.8845 -179.9976 0.0182 0.052 -179.9301 -179.9871 0.0309 -0.0554 179.9289 179.9849 -0.0307 -179.9537 0.1114 0.0067 -179.9283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5065 LenP2D= 17291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.40D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00294 0.00703 0.01106 0.01484 0.01498 0.01756 0.01935 0.02011 0.02061 0.02074 0.02096 0.02099 0.02114 0.02121 0.03460 0.04200 0.04694 0.05034 0.05336 0.05808 0.07551 0.07748 0.08394 0.09022 0.12223 0.12723 0.14988 0.15981 0.15999 0.16000 0.16002 0.16269 0.16478 0.20332 0.21971 0.22049 0.22594 0.23121 0.23822 0.24118 0.24980 0.25294 0.25831 0.28766 0.30136 0.31845 0.31867 0.32233 0.32505 0.32631 0.32648 0.32782 0.34310 0.34331 0.34821 0.34920 0.35473 0.37284 0.41509 0.41654 0.44820 0.44990 0.45611 0.47130 0.48475 0.48936 0.83014 1.20374 RFO step: Lambda=-1.54624531D-07. 1 2 3 0.00082672 0.00000103 0.00000000 0.00000077 0.00000038 0.00000038 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 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 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 2.65736 1.87946 2.37273 2.25551 2.93643 2.87272 2.09292 2.09088 2.93888 2.08917 2.09065 2.68477 2.68380 2.78675 2.09100 2.09265 2.65975 2.07267 2.66227 2.07231 2.68192 2.68122 2.80680 2.06924 2.06637 1.89454 1.94871 1.89903 1.89835 1.92279 1.92367 1.86929 1.97038 1.91313 1.91345 1.91116 1.88600 1.86671 2.10799 2.10594 2.06873 1.96910 1.91936 1.92044 1.89193 1.89238 1.86753 2.11061 2.08440 2.08814 2.11215 2.08289 2.08811 2.08844 2.06322 2.13152 2.09434 2.11813 2.07071 2.09209 2.11037 2.08072 2.11818 1.96625 2.19876 3.12611 3.14511 -0.00112 3.13997 -3.13859 -1.00306 1.04102 1.01866 -3.12900 -1.08492 -1.01201 1.12352 -3.11559 -1.55427 1.55191 0.55790 -2.61910 2.61701 -0.56000 1.09490 -3.07382 -1.02091 -1.04173 1.07274 3.12564 -3.06910 -0.95463 1.09828 3.10430 -0.04579 -0.00262 3.13048 -3.10451 0.04543 0.00245 -3.13079 0.00017 3.13690 -3.13291 0.00382 0.00016 -3.13690 3.13338 -0.00368 0.00249 -3.13437 3.13985 0.00299 -0.00265 3.13449 -3.13984 -0.00271 -3.13825 0.00281 -0.00099 3.14006 -0.00008 -0.00001 0.00008 -0.00007 -0.00003 -0.00005 0.00001 0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00008 0.00004 -0.00011 0.00020 -0.00010 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00005 -0.00007 0.00005 -0.00004 0.00002 -0.00008 0.00003 -0.00005 -0.00009 0.00012 0.00000 0.00004 -0.00022 0.00013 0.00001 -0.00009 -0.00020 -0.00011 0.00027 -0.00017 0.00004 0.00003 0.00010 -0.00005 0.00007 0.00002 -0.00001 -0.00002 -0.00005 0.00008 0.00005 -0.00003 -0.00017 0.00012 0.00001 0.00005 -0.00006 0.00004 0.00003 -0.00007 0.00012 -0.00014 0.00002 -0.00008 -0.00002 0.00010 -0.00008 0.00001 0.00006 0.00010 -0.00018 0.00008 -0.00024 -0.00008 -0.00027 0.00028 -0.00002 0.00003 0.00015 0.00014 0.00018 0.00030 -0.00013 -0.00008 0.00003 -0.00023 -0.00030 -0.00027 -0.00034 -0.00013 -0.00020 -0.00009 -0.00011 0.00012 -0.00010 -0.00012 0.00011 -0.00021 -0.00022 0.00001 -0.00014 -0.00018 -0.00008 -0.00011 0.00013 0.00019 0.00007 0.00012 0.00001 0.00002 0.00004 0.00006 0.00001 0.00000 -0.00005 -0.00006 0.00007 0.00005 -0.00004 -0.00005 -0.00008 -0.00007 0.00003 0.00004 -0.00022 0.00036 -0.00033 0.00025 -0.00024 -0.00005 0.00025 -0.00030 0.00007 -0.00010 0.00001 0.00005 -0.00019 0.00001 0.00007 0.00000 -0.00001 -0.00017 0.00009 -0.00003 -0.00004 -0.00002 0.00002 -0.00004 0.00006 0.00016 -0.00019 0.00002 -0.00003 0.00036 -0.00029 0.00007 0.00017 0.00024 0.00012 -0.00032 0.00011 -0.00009 0.00001 -0.00011 0.00010 -0.00003 -0.00008 -0.00002 0.00010 -0.00002 -0.00020 -0.00003 0.00016 0.00023 -0.00014 -0.00006 -0.00002 0.00008 -0.00011 0.00002 0.00009 -0.00016 0.00021 -0.00005 0.00011 0.00002 -0.00013 0.00011 -0.00005 -0.00006 -0.00024 0.00039 -0.00015 -0.00010 -0.00078 -0.00174 0.00190 0.00008 -0.00005 -0.00013 -0.00008 -0.00021 -0.00029 0.00017 0.00003 -0.00004 0.00084 0.00081 0.00090 0.00087 0.00074 0.00071 -0.00027 -0.00021 -0.00052 -0.00015 -0.00010 -0.00041 -0.00011 -0.00006 -0.00037 0.00008 0.00013 0.00012 0.00017 -0.00007 -0.00018 -0.00011 -0.00022 0.00004 -0.00011 -0.00001 -0.00016 -0.00007 0.00006 0.00005 0.00018 -0.00022 -0.00007 -0.00015 -0.00001 0.00023 0.00010 0.00016 0.00003 -0.00194 0.00189 -0.00188 0.00196 -0.00016 -0.00001 0.00013 -0.00010 -0.00003 -0.00014 0.00003 0.00004 -0.00018 0.00003 0.00002 0.00000 -0.00002 -0.00012 0.00002 0.00001 -0.00008 0.00000 -0.00006 -0.00001 0.00002 0.00007 -0.00007 0.00002 0.00002 0.00014 -0.00016 0.00007 0.00007 0.00005 0.00002 -0.00005 -0.00007 -0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00006 -0.00003 0.00008 -0.00007 -0.00012 0.00002 0.00013 0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00007 0.00004 0.00002 -0.00004 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00000 -0.00014 0.00021 -0.00007 -0.00034 -0.00086 -0.00201 0.00218 0.00007 -0.00002 0.00002 0.00006 -0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00061 0.00051 0.00063 0.00053 0.00061 0.00051 -0.00036 -0.00032 -0.00041 -0.00025 -0.00021 -0.00029 -0.00032 -0.00028 -0.00036 -0.00006 -0.00004 0.00004 0.00006 0.00006 0.00001 -0.00004 -0.00009 0.00005 -0.00008 0.00004 -0.00010 -0.00006 0.00006 0.00000 0.00012 -0.00015 -0.00002 -0.00019 -0.00006 0.00015 0.00004 0.00019 0.00008 -0.00217 0.00226 -0.00221 0.00221 2.65720 1.87945 2.37286 2.25541 2.93639 2.87259 2.09294 2.09092 2.93870 2.08920 2.09068 2.68477 2.68378 2.78663 2.09101 2.09266 2.65967 2.07266 2.66221 2.07230 2.68194 2.68129 2.80672 2.06926 2.06639 1.89468 1.94856 1.89910 1.89843 1.92284 1.92368 1.86924 1.97031 1.91308 1.91349 1.91115 1.88605 1.86675 2.10793 2.10591 2.06881 1.96903 1.91925 1.92046 1.89206 1.89245 1.86751 2.11057 2.08443 2.08816 2.11208 2.08294 2.08814 2.08840 2.06328 2.13149 2.09437 2.11813 2.07067 2.09213 2.11033 2.08072 2.11804 1.96646 2.19869 3.12577 3.14425 -0.00313 -3.14103 -3.13852 -1.00308 1.04104 1.01872 -3.12903 -1.08490 -1.01197 1.12347 -3.11559 -1.55366 1.55242 0.55853 -2.61858 2.61761 -0.55949 1.09454 -3.07414 -1.02132 -1.04198 1.07253 3.12535 -3.06941 -0.95491 1.09791 3.10424 -0.04583 -0.00258 3.13053 -3.10444 0.04544 0.00242 -3.13089 0.00022 3.13682 -3.13287 0.00372 0.00010 -3.13684 3.13338 -0.00356 0.00234 -3.13439 3.13967 0.00294 -0.00250 3.13452 -3.13965 -0.00263 -3.14042 0.00506 -0.00320 -3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.005140 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.129723e-07 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 25 13 14 5 6 15 16 7 17 18 8 9 14 19 20 11 21 12 22 11 12 13 23 24 1.4062 0.9946 1.2556 1.1936 1.5539 1.5202 1.1075 1.1064 1.5552 1.1055 1.1063 1.4207 1.4202 1.4747 1.1065 1.1074 1.4075 1.0968 1.4088 1.0966 1.4192 1.4188 1.4853 1.095 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 5 5 5 14 14 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 14 19 20 19 20 20 11 21 21 12 22 22 12 13 13 10 23 23 10 24 24 2 10 10 108.5492 111.653 108.8062 108.7676 110.1678 110.2179 107.1027 112.8942 109.6142 109.6325 109.5014 108.0597 106.9547 120.7787 120.6616 118.5296 112.821 109.9714 110.033 108.3998 108.4255 107.0016 120.9293 119.4272 119.6417 121.0173 119.341 119.64 119.659 118.2136 122.1269 119.9967 121.36 118.6428 119.8678 120.9154 119.2163 121.3626 112.6577 125.9797 -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 A41 3 14 7 1 -1 179.1126 -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 D50 D51 D52 D53 25 25 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 2 10 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 14 19 20 14 19 20 14 19 20 11 21 11 21 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 2 1 -0.0639 -180.0929 -179.8278 -57.4709 59.6461 58.365 -179.2782 -62.1611 -57.9838 64.373 -178.5099 -89.0529 88.9181 31.9655 -150.0636 149.9434 -32.0856 62.7331 -176.1167 -58.4938 -59.6869 61.4633 179.0862 -175.8464 -54.6962 62.9267 177.8633 -2.6233 -0.1501 179.3633 -177.8751 2.603 0.1407 -179.3812 0.0097 179.7312 -179.5026 0.2189 0.0091 -179.7311 179.5295 -0.2107 0.1426 -179.5864 179.9004 0.1714 -0.1518 179.5928 -179.8998 -0.1552 -179.8085 0.1609 -0.057 -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 0 178.12319999999994 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233861 0.000000 9.466199 10.138997 0.000000 6.442597 6.596615 3.845948 0.000000 7.110815 7.267381 3.486415 1.535733 0.000000 4.974448 5.114783 5.127735 1.504108 2.496967 0.000000 8.609734 8.774120 2.608983 2.549516 1.536517 3.872531 0.000000 4.786347 4.317251 6.337672 2.521625 3.331206 1.405161 4.693156 0.000000 4.115614 4.846024 5.409293 2.520719 3.323753 1.404479 4.687360 2.430338 0.000000 2.363959 2.430860 7.728773 4.304161 5.045979 2.800066 6.543925 2.422625 2.421488 0.000000 3.659003 2.926328 7.538569 3.802955 4.547389 2.426084 5.990647 1.393687 2.803098 1.405596 0.000000 2.721155 3.662583 6.776253 3.803331 4.542855 2.426742 5.987005 2.804147 1.394461 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85946 0.94740 0.88058 1.08104 1.12641 1.26177 0.30440 0.34200 0.51438 1.13244 0.85923 0.97184 0.83602 1.18136 1.19780 1.03329 0.30481 0.33910 0.36999 1.16035 0.82967 0.94711 0.72164 0.87575 1.01760 0.85638 0.20046 0.17479 0.20476 1.17423 0.81415 0.72025 0.70489 0.87550 0.93775 0.87787 0.09079 0.26363 0.12353 1.17431 0.81423 0.72716 0.62533 0.83422 0.93651 0.88460 0.04852 0.22760 0.11884 1.17441 0.81391 0.76124 0.37870 0.91331 0.92595 0.74523 -0.16854 -0.25790 0.18618 1.17422 0.81425 0.72530 0.64694 0.89024 0.86990 0.93940 0.07154 0.12019 0.18968 1.17435 0.81401 0.75109 0.54284 0.92570 0.93434 0.77476 0.06628 0.17611 0.24845 1.17435 0.81399 0.75065 0.54822 0.93226 0.93056 0.77121 0.11212 0.13164 0.24275 1.17429 0.81397 0.75480 0.42824 0.88664 0.93641 0.81457 -0.06515 -0.21369 0.22686 1.17438 0.81397 0.75411 0.56045 0.94039 0.93894 0.73840 0.11058 0.12370 0.21211 1.17438 0.81396 0.75449 0.56174 0.93068 0.94994 0.73655 0.02823 0.16330 0.21423 1.17455 0.81383 0.80893 0.18697 0.94159 0.79840 0.74258 0.14675 0.10611 0.16715 1.17461 0.81380 0.78460 0.30212 0.82627 0.91102 0.80657 0.19096 0.13970 0.20701 0.51205 0.27747 0.51008 0.24069 0.51068 0.25257 0.51223 0.25096 0.50101 0.24227 0.50129 0.25375 0.51887 0.23667 0.51770 0.23111 0.51184 0.21948 0.51102 0.20936 0.47029 0.14568 0.1734 2.0858 -1.1236 2.3755 -100.0608 -79.6319 -81.7796 25.3227 -3.9644 1.6361 -12.9034 7.5255 5.3779 25.3227 -3.9644 1.6361 -134.7578 10.1267 3.0262 -22.2005 27.1968 -31.6162 1.1115 1.1507 2.1688 -2.8766 -5666.4943 -551.5152 -185.6051 779.5532 -61.2375 29.0898 4.1176 9.3437 -8.8219 -1008.5530 -841.1895 -128.9762 37.6809 1.0829 2.8530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322029 0.000000 9.649631 10.260257 0.000000 6.553184 6.643942 3.873062 0.000000 7.231379 7.322351 3.564118 1.553890 0.000000 5.068761 5.150782 5.189491 1.520180 2.543372 0.000000 8.750959 8.848205 2.668166 2.591030 1.555187 3.936344 0.000000 4.854668 4.309698 6.412503 2.557298 3.387177 1.420719 4.771681 0.000000 4.192000 4.889244 5.507781 2.555374 3.384024 1.420207 4.766318 2.441884 0.000000 2.406811 2.444156 7.849413 4.366928 5.121360 2.847256 6.640604 2.447954 2.447192 0.000000 3.711156 2.903391 7.636516 3.854005 4.611888 2.460688 6.077578 1.407480 2.822734 1.419212 0.000000 2.783199 3.712593 6.892238 3.854575 4.611325 2.462470 6.075028 2.825013 1.408813 1.418841 2.453592 0.000000 1.406216 1.255595 9.292886 5.851518 6.555118 4.331959 8.090132 3.790871 3.823350 1.485294 2.492663 2.541775 0.000000 9.172442 9.570848 1.193565 3.094485 2.524345 4.486258 1.474684 5.588032 5.026269 7.221056 6.862542 6.412873 8.683242 0.000000 7.172579 6.971738 4.258796 1.107524 2.179623 2.167601 2.811762 2.707291 3.416401 4.871835 4.093848 4.597598 6.324381 3.439284 0.000000 6.860020 7.244245 3.207345 1.106447 2.178325 2.167427 2.807718 3.417072 2.705785 4.870748 4.595653 4.093796 6.337666 2.737670 1.780896 0.000000 6.884664 7.259516 3.636509 2.188639 1.105542 2.770961 2.188322 3.774343 3.152018 5.014801 4.787415 4.313195 6.386620 2.781143 3.094307 2.537945 0.000000 7.224224 7.018276 4.567955 2.189458 1.106327 2.788710 2.170100 3.170548 3.797525 5.043784 4.336252 4.817505 6.402920 3.450686 2.524880 3.093771 1.777505 0.000000 9.318509 9.396592 3.197294 3.541295 2.195101 4.733199 1.106507 5.475381 5.501402 7.269108 6.712187 6.735142 8.668693 2.104557 3.802124 3.831784 2.536157 2.470652 0.000000 9.235748 9.110483 3.199891 2.832261 2.196544 4.242580 1.107380 4.868929 5.289606 6.996138 6.246918 6.583254 8.451427 2.105539 2.600295 3.145266 3.105331 2.525796 1.779668 0.000000 5.831392 4.972396 6.555194 2.760364 3.465502 2.180051 4.650131 1.096808 3.436835 3.440277 2.170478 3.921791 4.662211 5.631882 2.503500 3.742250 4.111234 3.048082 5.326514 4.518572 0.000000 4.831999 5.849376 4.875629 2.755802 3.458614 2.178497 4.638904 3.436157 1.096617 3.439644 3.919324 2.171499 4.709753 4.593169 3.739456 2.499846 3.037371 4.129523 5.372633 5.292003 4.343666 0.000000 4.051422 2.567836 8.582717 4.742701 5.433896 3.459677 6.853230 2.187265 3.917533 2.168645 1.094997 3.437394 2.669048 7.750207 4.814202 5.556325 5.689768 4.996471 7.438467 6.917709 2.519853 5.014094 0.000000 2.416662 4.013989 7.378394 4.736351 5.425758 3.456628 6.841109 3.918416 2.182516 2.173332 3.440054 1.093476 2.759193 7.028796 5.552445 4.806074 4.968277 5.715744 7.467095 7.439951 5.015170 2.512988 4.331405 0.000000 0.994567 2.379597 10.642985 7.510486 8.173568 6.012458 9.703967 5.686075 5.181889 3.258616 4.444261 3.773631 1.963780 10.156759 8.093735 7.841914 7.829849 8.111015 10.249433 10.174011 6.606619 5.823198 4.590680 3.380929 0.000000 2.2342020 0.2392829 0.2231782 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5043 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.03D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.883898060272 -629.878442242737 0.005455817535 -630.054648572448 -0.176206329711 -630.044011591196 0.010636981253 -630.135282711441 -0.091271120245 -630.146491858331 -0.011209146890 -630.146919526245 -0.000427667914 -630.147091991358 -0.000172465112 -630.147112033774 -0.000020042417 -630.147113665247 -0.000001631473 -630.147059742105 0.000053923141 -630.147059908670 -0.000000166565 -630.147059877159 0.000000031511 -630.147059938335 -0.000000061175 -630.147059941088 -0.000000002754 -630.147059941332 -0.000000000244 -630.147059941341 -0.000000000008 -630.147059941347 -0.000000000006 -630.147059941 18 6.276625406350e+02 -3.028620171387e+03 9.911390038744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.82109650e-02 8.20613831e-01 -4.42047501e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000049858 -0.030788897 -0.003477511 -0.038935612 0.060025344 0.001976618 0.037114233 -0.072758247 0.026482346 0.004319334 -0.002681713 0.009624164 -0.004065577 0.001645290 -0.007275789 0.009504721 0.000842020 0.006875739 0.004954700 0.016773477 -0.009209481 0.000281249 0.004215567 -0.000222300 0.001513069 -0.004341804 -0.001069653 -0.006284926 0.003692358 -0.000246482 -0.006861995 0.009611409 -0.000529406 -0.003751034 -0.012938743 -0.002688426 0.026001584 -0.038769933 -0.001006336 -0.028669717 0.064005588 -0.022093294 -0.000416840 0.001473288 -0.003113474 -0.000820198 0.000644789 -0.003768700 0.001101581 0.001243017 0.001902068 0.001236285 -0.000317751 0.001828592 -0.000882209 -0.003518690 0.004725432 -0.001319335 -0.004774666 -0.001796416 0.002633608 0.004135508 0.001457910 0.003131887 -0.002992823 0.000693459 -0.001791660 -0.000386867 -0.000112850 -0.000631459 0.001216231 0.000198599 0.002688170 0.004746245 0.000845191 0.072758247 0.017269290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.157349081378 -630.157505002691 -0.000155921313 -630.157507014431 -0.000002011740 -630.157507196778 -0.000000182347 -630.157470447926 0.000036748852 -630.157470435295 0.000000012631 -630.157470555821 -0.000000120526 -630.157470629683 -0.000000073862 -630.157470650163 -0.000000020480 -630.157470650936 -0.000000000773 -630.157470650996 -0.000000000060 -630.157470651010 -0.000000000014 -630.157470651015 -0.000000000005 -630.157470651 13 6.269863688542e+02 -3.007987624396e+03 9.812258368957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -18.812538 -18.767061 -14.020801 -10.040404 -9.958077 -9.956349 -9.937515 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85938 0.95261 0.89270 1.07049 1.11282 1.26192 0.29360 0.35245 0.51257 1.13254 0.85916 0.97574 0.85723 1.19165 1.15066 1.03123 0.33821 0.33260 0.38328 1.16044 0.82962 0.95364 0.74851 0.86643 0.98563 0.85667 0.21417 0.18685 0.21750 1.17425 0.81416 0.72017 0.71022 0.86686 0.94023 0.87408 0.08774 0.25772 0.12392 1.17433 0.81424 0.72732 0.63138 0.82458 0.93792 0.88157 0.05047 0.22256 0.12074 1.17445 0.81395 0.76027 0.40215 0.90537 0.91700 0.74027 -0.16246 -0.25431 0.18953 1.17425 0.81425 0.72748 0.64686 0.88311 0.86779 0.93763 0.07522 0.12334 0.18438 1.17438 0.81403 0.75074 0.55709 0.91805 0.92743 0.77054 0.06323 0.16941 0.25215 1.17438 0.81402 0.75042 0.56224 0.92431 0.92448 0.76648 0.10921 0.12675 0.24581 1.17433 0.81400 0.75428 0.44528 0.87922 0.92941 0.80856 -0.07833 -0.20322 0.22854 1.17441 0.81399 0.75467 0.56911 0.93441 0.93361 0.73458 0.10357 0.12273 0.21213 1.17441 0.81399 0.75460 0.56916 0.92231 0.94507 0.73560 0.03513 0.15723 0.21845 1.17465 0.81386 0.80724 0.23541 0.92511 0.78627 0.72733 0.14277 0.09637 0.17814 1.17468 0.81385 0.78939 0.32958 0.81154 0.88888 0.79612 0.19170 0.13691 0.20682 0.51237 0.27995 0.51137 0.24150 0.51224 0.25308 0.51289 0.25382 0.50455 0.23622 0.50445 0.24918 0.51540 0.24694 0.51474 0.24071 0.51038 0.21898 0.51146 0.21381 0.47241 0.14297 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.440894 -0.252302 -0.019447 -0.569343 -0.385106 0.513768 -0.434293 -0.397055 -0.398102 0.247939 -0.353199 -0.325957 0.112869 -0.139466 0.207682 0.247134 0.234684 0.233291 0.259236 0.246369 0.237657 0.244549 0.270635 0.274733 0.384617 0.00000 7.71066291e-02 7.86226866e-01 -5.34400027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1960 1.9984 -1.3583 2.4242 -100.6774 -79.8786 -82.3770 25.2751 -5.0950 1.8993 -13.0331 7.7657 5.2673 25.2751 -5.0950 1.8993 -144.0067 9.9920 -0.0911 -17.8581 26.6613 -40.8210 0.9504 1.5228 1.4876 -1.5049 -5849.3439 -556.9654 -193.5862 783.1859 -102.4655 16.0861 7.5098 -3.1929 -6.1035 -1041.7200 -873.9599 -131.8664 45.7086 -5.3812 1.7896 0 -630.1574707 3.42E-9 3.758E-5 -9.689767,5.7736284,3.9161386,18.791431,-3.78799,1.4121078 C01 [X(C11H11N1O2)] 0.0771066 0.7862269 -0.5344 @ 0.000001810 0.000098230 -0.000035360 -0.000044346 0.000073260 -0.000057815 -0.000038964 0.000052314 -0.000013727 -0.000014434 0.000002463 -0.000037056 0.000035037 0.000018919 0.000007542 0.000006296 -0.000010718 -0.000003949 -0.000022038 -0.000064537 0.000036089 -0.000026582 0.000010326 -0.000002048 -0.000018237 -0.000011724 0.000007628 -0.000013702 0.000042140 -0.000048891 0.000054599 -0.000010422 -0.000002719 0.000056148 0.000017686 -0.000001589 0.000035904 -0.000179223 0.000149281 0.000007823 -0.000016614 -0.000014991 -0.000002441 0.000002605 0.000019728 0.000001738 -0.000016399 0.000004757 -0.000008656 -0.000016052 -0.000007528 -0.000002194 0.000000380 0.000002135 -0.000011557 0.000007570 -0.000000261 0.000006680 0.000010168 0.000005447 -0.000003132 0.000002016 0.000002439 -0.000004278 -0.000004525 -0.000005805 -0.000002023 0.000009136 0.000004693 -0.000002717 -0.000014068 -0.000004255 0.000009267 -0.000002928 -0.000003746 178.12319999999994 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000270268 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5822.inp" -scrdir="/scratch/" chk=000270268-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 000270268 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000179 0.000040 0.022848 0.009007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.854624e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.6179756749 162 380 162 50 50 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 25 25 25 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 0 178.12319999999994 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322029 0.000000 9.649631 10.260256 0.000000 6.553184 6.643942 3.873062 0.000000 7.231378 7.322351 3.564118 1.553889 0.000000 5.068761 5.150782 5.189490 1.520179 2.543372 0.000000 8.750959 8.848206 2.668166 2.591031 1.555188 3.936344 0.000000 4.854667 4.309698 6.412502 2.557298 3.387178 1.420718 4.771681 0.000000 4.192000 4.889244 5.507781 2.555374 3.384024 1.420207 4.766318 2.441883 0.000000 2.406811 2.444157 7.849412 4.366928 5.121360 2.847256 6.640604 2.447953 2.447192 0.000000 3.711156 2.903392 7.636516 3.854005 4.611887 2.460688 6.077578 1.407479 2.822734 1.419213 0.000000 2.783199 3.712593 6.892238 3.854575 4.611325 2.462471 6.075029 2.825013 1.408813 1.418841 2.453593 0.000000 1.406215 1.255594 9.292886 5.851518 6.555118 4.331959 8.090133 3.790870 3.823351 1.485295 2.492664 2.541776 0.000000 9.172442 9.570848 1.193565 3.094485 2.524345 4.486258 1.474684 5.588032 5.026269 7.221056 6.862542 6.412874 8.683243 0.000000 7.172578 6.971738 4.258796 1.107524 2.179624 2.167601 2.811763 2.707291 3.416401 4.871834 4.093847 4.597598 6.324381 3.439285 0.000000 6.860020 7.244245 3.207344 1.106448 2.178325 2.167427 2.807718 3.417072 2.705786 4.870748 4.595653 4.093796 6.337667 2.737670 1.780895 0.000000 6.884664 7.259516 3.636508 2.188638 1.105541 2.770960 2.188322 3.774343 3.152018 5.014801 4.787415 4.313195 6.386620 2.781143 3.094307 2.537945 0.000000 7.224224 7.018276 4.567954 2.189457 1.106327 2.788710 2.170099 3.170548 3.797525 5.043784 4.336252 4.817505 6.402921 3.450686 2.524880 3.093771 1.777505 0.000000 9.318508 9.396592 3.197293 3.541294 2.195101 4.733198 1.106507 5.475381 5.501401 7.269107 6.712187 6.735142 8.668693 2.104557 3.802124 3.831784 2.536157 2.470651 0.000000 9.235748 9.110483 3.199890 2.832261 2.196544 4.242580 1.107380 4.868929 5.289606 6.996137 6.246918 6.583254 8.451427 2.105539 2.600296 3.145266 3.105331 2.525796 1.779667 0.000000 5.831392 4.972396 6.555194 2.760364 3.465502 2.180051 4.650132 1.096808 3.436835 3.440277 2.170477 3.921791 4.662211 5.631883 2.503501 3.742250 4.111234 3.048083 5.326514 4.518573 0.000000 4.831998 5.849376 4.875629 2.755803 3.458614 2.178498 4.638905 3.436157 1.096618 3.439644 3.919325 2.171499 4.709753 4.593170 3.739456 2.499847 3.037371 4.129523 5.372633 5.292003 4.343667 0.000000 4.051421 2.567836 8.582716 4.742700 5.433895 3.459676 6.853230 2.187264 3.917532 2.168646 1.094996 3.437394 2.669048 7.750207 4.814201 5.556324 5.689768 4.996471 7.438466 6.917709 2.519852 5.014094 0.000000 2.416661 4.013989 7.378394 4.736351 5.425758 3.456629 6.841110 3.918415 2.182517 2.173331 3.440055 1.093476 2.759194 7.028797 5.552445 4.806074 4.968277 5.715745 7.467095 7.439952 5.015171 2.512988 4.331405 0.000000 0.994566 2.379597 10.642984 7.510485 8.173567 6.012458 9.703967 5.686074 5.181888 3.258616 4.444261 3.773630 1.963780 10.156759 8.093734 7.841914 7.829849 8.111015 10.249433 10.174011 6.606618 5.823197 4.590680 3.380929 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:5,7,4,8,9,11,12,14,6,10,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;;s8s10;s9s10;s1s2s10;s3s7;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2342022 0.2392829 0.2231782 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= 5671 NPrTT= 29247 LenC2= 5043 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.03D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.901474438799 -629.851954437991 0.049520000807 -630.042438814330 -0.190484376339 -630.046296396134 -0.003857581804 -630.149629192319 -0.103332796185 -630.156795364806 -0.007166172487 -630.157306840061 -0.000511475255 -630.157484326512 -0.000177486451 -630.157517533271 -0.000033206760 -630.157520184896 -0.000002651625 -630.157468607829 0.000051577068 -630.157468735235 -0.000000127406 -630.157468731640 0.000000003595 -630.157468817183 -0.000000085543 -630.157468819684 -0.000000002501 -630.157468820049 -0.000000000364 -630.157468820075 -0.000000000027 -630.157468820070 0.000000000005 -630.157468820 18 6.269863953322e+02 -3.007987699656e+03 9.812258598285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 3.49D+02 1.43D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.13D+02 2.23D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 6.62D-01 1.71D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 3.92D-04 2.14D-03. 48 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 6.81D-08 4.00D-05. 7 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 4.17D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.14D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.719 4.455 126.642 -10.097 -0.562 70.885 310.677 28.627 283.838 -28.585 -3.815 114.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.400S 2018-03-17T06:43:49.000+01:00 -18.81254 -18.76706 -14.02080 -10.04040 -9.95808 -9.95635 -9.93751 -9.93544 -9.93124 -9.92505 -9.92501 -9.92249 -9.92150 -9.92088 -1.01722 -0.93631 -0.84407 -0.80144 -0.75992 -0.72254 -0.69329 -0.66686 -0.60708 -0.57413 -0.56280 -0.53245 -0.48679 -0.47753 -0.45037 -0.43220 -0.42701 -0.41162 -0.40557 -0.40142 -0.39100 -0.38662 -0.38013 -0.35529 -0.34332 -0.32829 -0.32653 -0.32269 -0.31016 -0.30497 -0.29570 -0.29498 -0.27805 -0.24446 -0.23855 -0.23678 -0.09459 -0.05451 -0.02180 -0.01628 -0.00441 0.03696 0.05352 0.07884 0.08813 0.09538 0.10386 0.11081 0.12347 0.13710 0.14031 0.14317 0.14801 0.15318 0.16131 0.17033 0.17881 0.18455 0.20244 0.20565 0.21788 0.22762 0.24447 0.25038 0.25846 0.26297 0.27881 0.29739 0.30742 0.31228 0.31555 0.32775 0.33764 0.34071 0.34258 0.35643 0.36015 0.37912 0.37976 0.38295 0.39098 0.40585 0.41177 0.41491 0.42221 0.43434 0.45195 0.45760 0.46836 0.47768 0.50396 0.51178 0.55150 0.56635 0.58019 0.59471 0.61418 0.62145 0.63120 0.64888 0.65797 0.66697 0.68338 0.71355 0.73107 0.76596 0.79138 0.80692 0.82749 0.84246 0.86103 0.87673 0.91571 0.93176 0.93186 0.97447 0.98513 1.01546 1.04249 1.07151 1.07594 1.08480 1.09665 1.14283 1.18338 1.19909 1.24639 1.26324 1.34003 1.35840 1.38466 1.46746 1.57460 1.71863 22.27507 22.42738 22.47163 22.54353 22.56037 22.57723 22.62230 22.64023 22.66073 22.71147 22.76730 31.47935 41.45741 41.54067 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.440894 -0.252297 -0.019449 -0.569295 -0.385114 0.513836 -0.434290 -0.397128 -0.398109 0.247917 -0.353190 -0.325953 0.112867 -0.139463 0.207667 0.247120 0.234687 0.233283 0.259235 0.246366 0.237663 0.244557 0.270633 0.274736 0.384615 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 N C C C C C C C C C C C -0.056279 -0.252297 -0.019449 -0.114509 0.082856 0.513836 0.071312 -0.159465 -0.153552 0.247917 -0.082557 -0.051217 0.112867 -0.139463 0.00000 9.29873384e-02 -7.72015887e-01 5.52299566e-01 1.90719421e+02 4.45536338e+00 1.26642116e+02 -1.00972133e+01 -5.61575479e-01 7.08845911e+01 0.0003 0.0006 0.0008 3.8203 7.9038 9.2495 22.1558 33.4788 52.6190 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 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 22.1431 33.4599 52.5982 74.0171 86.6863 154.7218 181.4213 195.0004 266.3660 309.1232 337.7465 369.7470 382.9371 406.2265 486.1910 504.8457 545.6588 586.0514 599.8530 633.6454 689.6910 709.5172 756.9002 765.9236 809.8085 845.2174 863.0036 868.5662 874.9632 987.7397 997.0197 1001.4560 1011.0921 1023.3547 1037.7086 1060.7445 1117.3256 1150.4302 1154.1566 1194.8279 1209.1241 1219.6631 1273.1069 1299.7981 1311.9482 1316.8883 1322.1069 1348.1412 1388.8347 1412.7784 1445.7313 1466.8051 1484.6273 1502.7542 1576.9007 1621.5715 1643.2221 2196.4980 2985.1366 2993.9553 3002.6311 3038.0659 3051.1957 3072.1537 3126.0461 3130.9424 3161.5157 3176.9489 3531.8166 4.6626 6.8417 4.9011 6.6996 5.7186 4.8398 3.6881 2.9196 5.4719 4.1865 2.7862 3.4264 5.3137 2.8570 5.3499 3.1062 4.8464 1.8149 1.9333 6.8966 3.7987 3.3930 2.0567 2.2815 3.0321 2.9883 1.3509 1.5964 2.0297 1.3869 1.3779 4.4275 2.5697 2.6440 2.0067 3.0413 1.3838 1.7052 1.1603 1.1719 1.1936 2.5969 1.2647 1.2995 1.3651 1.3269 2.5121 1.3973 5.3493 3.1611 1.0872 1.0814 1.1045 2.6831 7.1377 6.3555 8.6319 12.4215 1.0597 1.0592 1.0612 1.1007 1.1004 1.1047 1.0894 1.0904 1.0953 1.0950 1.0642 0.0013 0.0045 0.0080 0.0216 0.0253 0.0683 0.0715 0.0654 0.2287 0.2357 0.1873 0.2760 0.4591 0.2778 0.7451 0.4664 0.8502 0.3673 0.4099 1.6315 1.0646 1.0064 0.6942 0.7886 1.1715 1.2578 0.5928 0.7096 0.9155 0.7972 0.8070 2.6162 1.5478 1.6314 1.2732 2.0162 1.0178 1.3297 0.9106 0.9857 1.0281 2.2761 1.2078 1.2936 1.3843 1.3557 2.5871 1.4963 6.0793 3.7174 1.3388 1.3709 1.4344 3.5699 10.4573 9.8463 13.7326 35.3090 5.5635 5.5941 5.6373 5.9858 6.0356 6.1429 6.2723 6.2975 6.4501 6.5117 7.8208 5.6599 3.3289 1.6021 0.4472 3.7322 0.5223 0.6274 1.1512 2.8751 1.3507 0.3192 0.6233 9.5818 0.3598 12.3735 41.0688 6.2992 70.6108 42.5755 0.5873 57.5440 33.3780 8.1147 5.8833 4.1249 5.8606 0.1605 5.1981 28.1399 2.0719 0.0619 192.7251 12.9613 91.5060 13.4472 4.8552 2.4797 123.7468 4.5999 2.9457 7.2710 0.2314 0.4425 1.8597 19.5578 1.8015 101.0657 4.6281 2.7802 17.9555 17.1987 2.6682 11.5098 12.6150 17.7206 66.2622 311.2070 10.2011 14.7365 16.0008 28.7601 1.9001 8.3941 31.0950 12.9667 11.3855 4.8032 1.3964 47.5819 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.01 -0.10 0.04 -0.04 0.20 0.01 0.05 0.26 0.00 0.08 -0.08 -0.01 -0.13 -0.11 0.00 0.06 -0.06 -0.01 -0.12 -0.13 0.03 0.03 0.09 -0.04 0.06 -0.18 0.00 0.01 0.00 0.04 0.01 0.12 -0.04 0.04 -0.15 0.01 -0.01 0.05 0.00 -0.02 0.08 0.00 0.18 -0.21 0.00 0.15 0.06 0.00 -0.23 0.02 -0.01 -0.20 -0.25 -0.01 -0.29 -0.16 -0.01 -0.01 -0.28 0.06 0.03 0.18 -0.06 0.08 -0.29 0.06 -0.01 0.24 -0.06 0.04 -0.24 -0.03 -0.03 -0.06 0.14 0.12 0.03 -0.02 0.14 0.04 -0.27 0.28 0.11 0.01 -0.24 -0.05 0.01 -0.14 -0.04 0.01 -0.18 -0.05 0.03 0.06 -0.01 -0.05 -0.13 -0.04 0.09 -0.14 -0.04 0.04 -0.01 -0.01 -0.04 -0.04 -0.02 0.11 -0.06 -0.02 0.05 0.09 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