Gaussian 09 GINC-KIMIK2028 CBGUSER 000070012 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000070012.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 3 5 13 3 6 4 7 8 6 9 14 10 15 11 16 17 18 19 12 20 12 21 22 1.3672 1.3664 1.0117 1.3146 1.3724 1.4428 1.3948 1.3948 1.3751 1.4707 1.0804 1.395 1.0874 1.3949 1.0871 1.0948 1.0947 1.0948 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 1 1 2 3 3 7 1 1 6 2 2 5 4 4 10 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 13 13 6 2 4 4 7 8 8 6 9 9 5 14 14 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 107.455 126.8629 125.6759 104.7646 111.7866 122.0655 126.1478 120.0413 119.9542 120.0044 104.8318 122.7091 132.4591 111.162 121.1534 127.6847 119.9994 121.1983 118.802 119.9995 121.8996 118.0957 111.1117 110.7533 110.7501 107.8924 107.8959 108.3177 119.9983 120.0117 119.99 119.9945 120.0292 119.9761 120.0039 119.9997 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 3 3 13 13 6 6 3 3 1 1 2 2 3 3 8 8 3 3 7 7 1 1 9 9 1 1 1 6 6 6 4 4 15 15 4 4 16 16 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 5 5 5 5 3 3 6 6 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 4 2 4 6 9 6 9 1 4 5 14 7 8 7 8 10 15 10 15 11 16 11 16 2 14 2 14 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -0.0193 -179.9571 -179.1474 0.9148 -0.0066 179.9908 179.1347 -0.8679 0.0363 179.9709 -0.0407 179.9849 -150.0666 29.9793 30.005 -149.9491 -179.9474 0.219 0.0066 -179.827 179.9535 0.7972 -0.0006 -179.1569 0.0294 -179.9983 -179.9676 0.0047 -179.8885 -59.9881 60.2088 0.1081 120.0085 -119.7946 -0.01 -179.9695 179.8275 -0.1319 -0.002 -179.8097 179.186 -0.6216 0.0075 179.9649 179.9669 -0.0757 -0.0014 -179.9588 179.8063 -0.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4021 LenP2D= 14208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00986 0.01165 0.01798 0.01970 0.02093 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02168 0.02238 0.02326 0.04431 0.05579 0.07245 0.07565 0.15750 0.15998 0.16000 0.16000 0.16001 0.16016 0.16060 0.16063 0.16114 0.16856 0.21996 0.22032 0.23272 0.23597 0.24340 0.24988 0.25030 0.32725 0.34269 0.34291 0.34548 0.35130 0.35232 0.35270 0.35273 0.35580 0.35880 0.35994 0.40977 0.42203 0.42791 0.44449 0.45871 0.46078 0.46480 0.46792 0.47205 0.49456 0.51669 0.56341 0.60340 RFO step: Lambda=-6.02056281D-07. 1 2 3 0.00159885 0.00000141 0.00000000 0.00000480 0.00000471 0.00000471 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64671 2.65055 1.92496 2.56547 2.64075 2.77252 2.68913 2.68887 2.64889 2.83466 2.05594 2.66134 2.06814 2.66734 2.07438 2.08277 2.09219 2.09223 2.67673 2.07066 2.67197 2.07076 2.07020 1.89793 2.20203 2.18322 1.85092 1.91419 2.17688 2.19211 2.07225 2.13881 2.07212 1.82184 2.15257 2.30877 1.93990 2.11715 2.22614 2.10325 2.06080 2.11913 2.10470 2.11001 2.06847 1.91448 1.95829 1.95876 1.87497 1.87493 1.87859 2.10233 2.08792 2.09293 2.09937 2.08906 2.09475 2.08460 2.10047 2.09812 0.00005 -3.14004 -3.13669 0.00640 0.00005 3.13966 3.13686 -0.00672 -0.00013 3.13995 0.00017 -3.14134 -3.14039 0.00195 0.00293 -3.13791 -3.14021 0.00136 0.00066 -3.14095 3.13998 -0.00224 -0.00086 3.14011 -0.00013 3.14136 -3.13949 0.00201 -3.14113 -1.05865 1.05932 -0.00213 2.08035 -2.08487 0.00006 -3.14156 -3.14151 0.00005 0.00034 -3.14119 -3.14064 0.00102 -0.00059 3.14109 3.14103 -0.00047 0.00039 -3.14129 -3.14127 0.00023 0.00018 0.00009 0.00003 0.00023 0.00011 -0.00015 0.00010 0.00006 -0.00008 -0.00002 0.00001 -0.00009 0.00002 -0.00015 0.00002 0.00004 0.00002 0.00001 -0.00005 0.00002 0.00005 0.00002 0.00000 -0.00008 -0.00001 0.00009 -0.00012 0.00004 -0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00006 -0.00001 -0.00005 0.00010 -0.00009 -0.00001 -0.00002 -0.00010 0.00012 -0.00004 -0.00009 0.00013 -0.00007 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00038 0.00013 0.00002 0.00002 0.00026 -0.00025 -0.00012 0.00021 -0.00005 0.00004 0.00002 0.00001 0.00004 -0.00015 0.00001 0.00011 0.00004 0.00000 -0.00005 0.00002 0.00006 0.00004 0.00001 -0.00028 -0.00015 0.00037 -0.00041 0.00036 -0.00046 0.00009 -0.00011 -0.00005 0.00017 0.00002 -0.00002 0.00000 0.00030 -0.00028 -0.00002 -0.00014 -0.00014 0.00028 -0.00011 -0.00053 0.00062 -0.00020 0.00002 0.00000 0.00005 0.00009 0.00004 0.00004 -0.00012 0.00007 -0.00002 -0.00003 0.00005 0.00005 -0.00001 -0.00004 -0.00009 -0.00094 -0.00105 -0.00189 0.00019 0.00057 0.00111 0.00148 -0.00005 0.00080 0.00018 -0.00024 0.00475 0.00514 0.00377 0.00416 -0.00021 -0.00037 -0.00058 -0.00074 0.00030 0.00134 0.00069 0.00172 -0.00023 0.00022 -0.00065 -0.00020 -0.00035 -0.00040 -0.00033 0.00014 0.00009 0.00015 0.00009 0.00041 0.00026 0.00058 -0.00031 0.00011 -0.00134 -0.00092 0.00029 0.00002 -0.00003 -0.00030 -0.00018 0.00009 -0.00061 -0.00033 0.00011 0.00010 0.00003 0.00028 0.00005 -0.00003 0.00031 0.00003 -0.00021 -0.00005 0.00002 -0.00012 0.00001 -0.00018 0.00003 0.00001 0.00001 0.00000 -0.00010 0.00005 0.00007 0.00000 0.00000 -0.00001 -0.00009 0.00012 0.00011 -0.00018 0.00023 -0.00006 -0.00005 0.00017 -0.00012 0.00015 0.00001 -0.00016 -0.00007 -0.00009 0.00016 0.00009 -0.00042 0.00033 -0.00004 -0.00015 0.00019 -0.00022 0.00009 -0.00013 0.00004 0.00011 0.00011 -0.00006 0.00005 0.00001 0.00013 -0.00006 -0.00007 -0.00001 0.00002 -0.00001 -0.00014 -0.00012 -0.00208 -0.00206 -0.00006 0.00043 0.00185 0.00234 0.00029 0.00027 -0.00034 -0.00001 -0.00331 -0.00393 -0.00328 -0.00390 -0.00047 -0.00050 0.00012 0.00010 0.00061 0.00042 -0.00001 -0.00020 0.00025 -0.00011 -0.00031 -0.00067 -0.00066 -0.00069 -0.00057 -0.00001 -0.00005 0.00007 -0.00024 -0.00038 -0.00022 -0.00036 0.00002 -0.00026 0.00020 -0.00007 0.00025 0.00034 0.00038 0.00048 -0.00014 -0.00023 0.00014 0.00005 0.00049 0.00022 0.00005 0.00030 0.00031 -0.00028 0.00019 0.00023 -0.00025 -0.00002 0.00004 -0.00011 0.00005 -0.00033 0.00004 0.00012 0.00005 0.00001 -0.00015 0.00007 0.00013 0.00004 0.00001 -0.00028 -0.00022 0.00051 -0.00030 0.00018 -0.00022 0.00004 -0.00016 0.00011 0.00005 0.00017 -0.00001 -0.00015 0.00023 -0.00038 0.00014 -0.00005 -0.00056 0.00061 -0.00015 -0.00067 0.00082 -0.00041 0.00011 -0.00012 0.00009 0.00020 0.00015 -0.00001 -0.00007 0.00008 0.00011 -0.00009 -0.00003 0.00005 0.00001 -0.00005 -0.00024 -0.00106 -0.00312 -0.00394 0.00013 0.00099 0.00297 0.00383 0.00024 0.00107 -0.00016 -0.00025 0.00144 0.00121 0.00049 0.00025 -0.00068 -0.00086 -0.00045 -0.00064 0.00091 0.00176 0.00067 0.00153 0.00002 0.00011 -0.00096 -0.00086 -0.00101 -0.00109 -0.00091 0.00012 0.00004 0.00022 -0.00015 0.00003 0.00004 0.00022 -0.00029 -0.00015 -0.00113 -0.00099 0.00054 0.00036 0.00035 0.00018 -0.00032 -0.00014 -0.00046 -0.00028 2.64720 2.65077 1.92501 2.56577 2.64106 2.77223 2.68932 2.68910 2.64864 2.83464 2.05598 2.66124 2.06819 2.66701 2.07441 2.08289 2.09224 2.09223 2.67658 2.07073 2.67210 2.07081 2.07021 1.89765 2.20181 2.18372 1.85062 1.91438 2.17666 2.19215 2.07209 2.13893 2.07217 1.82201 2.15256 2.30862 1.94013 2.11677 2.22628 2.10320 2.06024 2.11974 2.10456 2.10934 2.06929 1.91407 1.95840 1.95863 1.87507 1.87514 1.87874 2.10231 2.08785 2.09302 2.09949 2.08898 2.09472 2.08464 2.10047 2.09807 -0.00018 -3.14110 -3.13981 0.00246 0.00018 3.14065 3.13983 -0.00288 0.00011 3.14102 0.00001 -3.14158 -3.13895 0.00316 0.00342 -3.13765 -3.14089 0.00050 0.00020 -3.14159 3.14089 -0.00048 -0.00019 -3.14155 -0.00011 3.14148 -3.14044 0.00115 3.14105 -1.05974 1.05841 -0.00201 2.08039 -2.08464 -0.00009 -3.14153 -3.14147 0.00028 0.00005 -3.14134 3.14142 0.00003 -0.00005 3.14145 3.14139 -0.00029 0.00007 -3.14143 3.14146 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000054 0.006562 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.864498e-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 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 3 5 13 3 6 4 7 8 6 9 14 10 15 11 16 17 18 19 12 20 12 21 22 1.4006 1.4026 1.0186 1.3576 1.3974 1.4672 1.423 1.4229 1.4017 1.5 1.088 1.4083 1.0944 1.4115 1.0977 1.1022 1.1071 1.1072 1.4165 1.0957 1.4139 1.0958 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 3 3 5 3 1 1 2 3 3 7 1 1 6 2 2 5 4 4 10 4 4 11 5 5 5 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 13 13 6 2 4 4 7 8 8 6 9 9 5 14 14 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 108.7435 126.1668 125.089 106.0497 109.6752 124.7262 125.5986 118.7314 122.545 118.7236 104.3838 123.3332 132.2829 111.1478 121.3038 127.5484 120.5074 118.0754 121.4172 120.5907 120.8948 118.5145 109.6919 112.2015 112.2285 107.428 107.4258 107.6352 120.4545 119.6292 119.9163 120.2852 119.6944 120.0203 119.4386 120.3478 120.2136 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 13 13 3 3 13 13 6 6 3 3 1 1 2 2 3 3 8 8 3 3 7 7 1 1 9 9 1 1 1 6 6 6 4 4 15 15 4 4 16 16 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 5 5 5 5 3 3 6 6 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 2 4 6 9 6 9 1 4 5 14 7 8 7 8 10 15 10 15 11 16 11 16 2 14 2 14 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 0.003 -179.9111 -179.7192 0.3667 0.0028 179.8892 179.7288 -0.3848 -0.0076 179.9056 0.0096 -179.9853 -179.9313 0.1117 0.1681 -179.7888 -179.9211 0.0779 0.0376 -179.9634 179.9078 -0.1282 -0.0491 -180.0852 -0.0076 179.9868 -179.8794 0.1151 180.0266 -60.656 60.6947 -0.1221 119.1953 -119.4541 0.0036 -179.9981 -179.9953 0.0029 0.0195 -179.9768 180.0547 0.0585 -0.0339 179.9714 179.9679 -0.0269 0.0223 -179.9829 180.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220732 0.000000 1.367190 1.314634 0.000000 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15912 0.83106 0.83677 0.70508 1.00581 1.01973 1.12529 0.11148 0.20203 0.42663 1.15973 0.83033 0.88783 0.72369 0.95846 1.09231 0.89549 -0.03566 0.25120 0.28255 1.17423 0.81398 0.77253 0.26202 0.92648 0.83502 0.86453 -0.07976 0.15369 0.20925 1.17427 0.81383 0.75828 0.40767 0.91921 0.93241 0.79710 -0.08522 -0.23970 0.16916 1.17429 0.81416 0.76070 0.25850 0.83513 0.91687 0.85777 -0.17776 -0.01625 0.20333 1.17427 0.81417 0.75627 0.50033 0.87873 0.91961 0.84891 0.16869 0.17692 0.24754 1.17434 0.81398 0.75380 0.54615 0.92837 0.93923 0.76546 0.06258 0.18675 0.21980 1.17432 0.81400 0.74947 0.53257 0.93310 0.92019 0.78947 0.12078 0.13245 0.24516 1.17412 0.81434 0.72337 0.69927 0.90709 0.92551 0.93502 0.19022 0.23530 0.20573 1.17438 0.81411 0.75627 0.50825 0.93406 0.92615 0.76462 0.03365 0.08402 0.23658 1.17438 0.81411 0.75562 0.50520 0.92525 0.93168 0.76866 0.00075 0.13597 0.23246 1.17438 0.81414 0.75637 0.50483 0.94435 0.91126 0.77015 0.15536 -0.01143 0.22284 0.49515 0.19068 0.51984 0.21646 0.51563 0.21417 0.52262 0.25623 0.51074 0.23568 0.51232 0.25283 0.51233 0.25201 0.52050 0.24616 0.52105 0.24882 0.52050 0.24587 0.8791 -3.7063 -1.1873 3.9899 -56.7410 -65.7960 -74.4307 -4.9600 -0.8364 -1.8257 8.9149 -0.1400 -8.7748 -4.9600 -0.8364 -1.8257 -2.4905 -8.1902 0.3108 -8.3547 -0.6305 -2.6909 1.8777 0.2689 -2.5515 7.1958 -2368.7371 -494.2933 -120.7096 25.8858 15.6992 6.9423 -11.8212 -2.1442 4.4932 -482.9593 -497.4250 -108.8865 -4.9218 1.6273 -2.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255001 0.000000 1.400580 1.357587 0.000000 2.540726 2.512853 1.467152 0.000000 1.402610 2.308905 2.278471 3.693465 0.000000 2.215623 1.397425 2.201099 3.630472 1.401734 0.000000 3.801556 2.944983 2.486917 1.423025 4.745434 4.302023 0.000000 3.030847 3.800398 2.534411 1.422888 4.400359 4.712029 2.448630 0.000000 2.555329 3.784283 3.717548 5.060452 1.500036 2.654102 6.203406 5.543039 0.000000 4.994703 4.353151 3.785938 2.458274 6.064385 5.703734 1.408323 2.821987 7.485159 0.000000 4.441136 4.974147 3.820872 2.461927 5.802404 6.021852 2.825275 1.411496 6.952225 2.444246 0.000000 5.261413 5.203623 4.315300 2.848667 6.517278 6.444333 2.451926 2.450412 7.816715 1.416467 1.413945 0.000000 1.018646 3.233969 2.164060 2.863295 2.155829 3.203207 4.259217 2.847771 2.843616 5.270819 4.218939 5.263709 0.000000 3.279839 2.171707 3.233926 4.611892 2.237702 1.087958 5.102630 5.764703 3.083904 6.509794 7.043126 7.368513 4.241905 0.000000 4.063222 2.570912 2.662764 2.165329 4.717406 3.965166 1.094414 3.431282 6.216517 2.188141 3.919482 3.452027 4.728785 4.580705 0.000000 2.740631 4.147734 2.791408 2.198536 4.137987 4.770005 3.453496 1.097712 5.044620 3.919438 2.162549 3.433881 2.207262 5.856795 4.349119 0.000000 3.444299 4.148709 4.407744 5.833313 2.139866 2.814494 6.844907 6.474436 1.102154 8.188274 7.885246 8.652997 3.886813 2.832392 6.698478 6.063873 0.000000 2.911717 4.382871 4.153611 5.385699 2.175072 3.369158 6.595103 5.703913 1.107138 7.814186 7.083000 8.034114 2.963013 3.838061 6.698685 5.097807 1.780852 0.000000 2.912385 4.384894 4.155284 5.388093 2.175421 3.370735 6.597364 5.707126 1.107159 7.817203 7.086874 8.037916 2.960450 3.839716 6.700116 5.100648 1.780845 1.787251 0.000000 5.944849 4.996704 4.656199 3.447867 6.913987 6.387805 2.170223 3.917730 8.373376 1.095746 3.438269 2.180641 6.300736 7.083922 2.520592 5.015177 9.003278 8.740835 8.743691 0.000000 5.102153 5.937064 4.705044 3.451420 6.499791 6.885582 3.921070 2.173824 7.509762 3.439425 1.095802 2.179536 4.682797 7.937622 5.015237 2.478388 8.506372 7.549611 7.553879 4.346925 0.000000 6.337733 6.275597 5.410748 3.944171 7.608169 7.533407 3.444669 3.443286 8.892224 2.185072 2.181362 1.095504 6.287305 8.444878 4.360781 4.334599 9.741857 9.084909 9.089106 2.516458 2.513468 0.000000 2.8958949 0.5018992 0.4289312 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4004 LenP2D= 14076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.698347717059 -495.753087109941 -0.054739392881 -495.852407211963 -0.099320102023 -495.550916773133 0.301490438830 -495.860503845218 -0.309587072085 -495.894295696320 -0.033791851102 -495.894571082168 -0.000275385848 -495.894591501974 -0.000020419806 -495.894593174578 -0.000001672604 -495.894664206601 -0.000071032023 -495.894664275140 -0.000000068539 -495.894664339139 -0.000000063999 -495.894664379761 -0.000000040623 -495.894664383073 -0.000000003311 -495.894664383200 -0.000000000128 -495.894664383214 -0.000000000014 -495.894664383221 -0.000000000007 -495.894664383 17 4.943392510882e+02 -2.417841940657e+03 7.952086357291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45855395e-01 -1.45816418e+00 -4.67116078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003441978 -0.020652566 -0.003643675 0.000517629 0.033259885 0.006447173 -0.036883954 -0.011088680 -0.003716658 0.009742121 0.001445429 0.000280809 0.022837396 -0.003107286 -0.000240690 0.023257737 0.021136638 0.005740985 -0.007405077 0.016075170 -0.003076212 -0.005846566 -0.014880097 0.001033115 0.007917767 -0.003410898 -0.001333025 -0.003398650 0.008123837 -0.001770951 -0.003334542 -0.009947955 0.001416701 -0.014780920 -0.002804949 -0.000158971 -0.002771750 -0.004512006 -0.002342032 0.004690830 0.002897918 0.001014815 0.006558337 0.002410363 0.000366687 0.005820124 -0.003415551 0.002873410 0.003326667 0.002295699 0.000609283 0.003094429 -0.007477360 0.003754943 0.003048692 -0.004428579 -0.007083570 -0.003625980 0.005060064 -0.001632707 -0.002622543 -0.005932931 0.001550017 -0.006699768 -0.001046145 -0.000089447 0.036883954 0.009766574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.907060005522 -495.907097312769 -0.000037307247 -495.907097172314 0.000000140455 -495.907097454283 -0.000000281970 -495.907097503840 -0.000000049556 -495.907097505903 -0.000000002063 -495.907097505966 -0.000000000063 -495.907097505975 -0.000000000009 -495.907097505974 0.000000000002 -495.907097506 9 4.934007017334e+02 -2.392134630856e+03 7.829441330637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -14.052277 -13.980338 -9.957897 -9.944496 -9.922943 -9.912129 -9.911873 -9.910390 -9.908683 -9.905467 -9.904493 -9.899853 -0.932132 -0.798006 -0.778391 -0.718102 -0.682024 -0.674709 -0.624554 -0.568137 -0.554889 -0.543213 -0.517537 -0.485458 -0.443711 -0.417170 -0.403147 -0.400996 -0.389325 -0.374665 -0.371905 -0.364743 -0.361086 -0.354006 -0.322970 -0.309513 -0.300193 -0.250057 -0.242215 -0.225993 -0.210339 -0.182132 -0.060281 -0.037095 0.010011 0.035301 0.039200 0.080887 0.105956 0.116736 0.128572 0.130777 0.136490 0.137940 0.148034 0.157788 0.167004 0.171018 0.173248 0.194290 0.204263 0.216386 0.217561 0.239393 0.243145 0.256836 0.270735 0.275415 0.278525 0.303293 0.305727 0.316630 0.330955 0.349302 0.349842 0.358370 0.367283 0.375105 0.377605 0.388785 0.392975 0.394653 0.404794 0.405802 0.419173 0.433002 0.448995 0.456408 0.479424 0.495504 0.500916 0.511859 0.540066 0.559706 0.577979 0.592782 0.622940 0.630340 0.642576 0.654919 0.659223 0.684942 0.694427 0.738441 0.816882 0.821459 0.864895 0.876546 0.910749 0.923501 0.941950 0.975573 0.992510 1.006977 1.047547 1.054131 1.063741 1.091334 1.136697 1.175186 1.188129 1.239885 1.269203 1.282346 1.342036 1.368153 1.483460 1.563532 22.302432 22.418771 22.513715 22.555217 22.599383 22.613713 22.656579 22.684311 22.700036 22.778883 31.457685 31.583466 22.044447 22.046938 15.954582 15.957113 15.954177 15.956348 15.954936 15.954909 15.955951 15.956235 15.955850 15.954462 1.796568 2.058733 1.503288 1.591634 1.570709 1.611548 1.648683 1.671878 1.447634 1.509759 1.597320 1.233696 1.294682 1.385953 1.034133 1.395640 1.271048 1.274348 1.384076 1.074150 1.476080 1.232918 1.006190 1.461386 1.370984 1.461308 1.275608 1.148415 1.917101 1.348935 1.567031 1.370595 1.664628 1.794084 1.305081 1.064710 1.162373 1.769724 1.170364 1.137805 1.286186 1.095770 1.345856 1.389577 1.185162 0.999571 1.337308 1.834009 1.276490 1.113432 1.281703 1.349457 1.297765 1.432755 1.291022 1.214761 1.561552 1.346349 1.317268 2.358077 1.330565 1.688399 1.319896 2.154655 1.808479 1.804529 1.520793 1.641836 1.513605 1.642096 1.986118 1.488033 2.091341 1.918583 2.544200 2.519312 1.522979 3.018457 1.483624 2.398427 2.282834 2.480356 2.049253 2.169704 2.750559 2.816448 2.070311 2.009975 2.018001 2.271423 2.637632 2.614164 2.835378 2.878326 2.870817 2.652170 3.013750 2.891739 2.721636 2.814409 2.950110 2.773042 2.526453 2.838256 2.734381 2.670108 2.584337 2.994476 2.633376 2.674683 2.804459 2.673797 3.548018 2.840685 2.891189 4.158226 57.409558 57.409592 57.410314 57.405795 57.399082 57.397688 57.387108 57.396352 57.393410 57.380405 80.072127 80.070409 4.934007017334D+02 PT879.700S 2017-06-10T15:26:32.000+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 22 N N C C C C C C C C C C H H H H H H H H H H -0.423006 -0.045916 0.068034 0.352997 0.373285 -0.485436 -0.390473 -0.411521 -0.809977 -0.232080 -0.244076 -0.242248 0.314162 0.263706 0.270198 0.221153 0.253578 0.234852 0.235664 0.233342 0.230132 0.233631 0.00000 -9.91213 -9.91187 -9.91039 -9.90868 -9.90547 -9.90449 -9.89985 -0.93213 -0.79801 -0.77839 -0.71810 -0.68202 -0.67471 -0.62455 -0.56814 -0.55489 -0.54321 -0.51754 -0.48546 -0.44371 -0.41717 -0.40315 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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 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 -14.05228 -13.98034 -9.95790 -9.94450 -9.92294 -9.91213 -9.91187 -9.91039 -9.90868 -9.90547 -9.90449 -9.89985 -0.93213 -0.79801 -0.77839 -0.71810 -0.68202 -0.67471 -0.62455 -0.56814 -0.55489 -0.54321 -0.51754 -0.48546 -0.44371 -0.41717 -0.40315 -0.40100 -0.38933 -0.37466 -0.37190 -0.36474 -0.36109 -0.35401 -0.32297 -0.30951 -0.30019 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15918 0.83106 0.83227 0.73773 0.98413 0.99841 1.13050 0.13186 0.19382 0.45910 1.15982 0.83027 0.88869 0.76069 0.94391 1.08981 0.87141 -0.01027 0.25946 0.30236 1.17434 0.81405 0.77018 0.30034 0.90515 0.81244 0.85333 -0.08284 0.14504 0.21869 1.17434 0.81388 0.75449 0.45705 0.89758 0.92972 0.78330 -0.08023 -0.29377 0.21211 1.17439 0.81420 0.76076 0.29763 0.81743 0.90211 0.84109 -0.17583 -0.03982 0.22543 1.17435 0.81421 0.75715 0.51367 0.86465 0.91717 0.82978 0.15632 0.16474 0.26032 1.17438 0.81402 0.75352 0.56454 0.92203 0.94334 0.74533 0.04748 0.18254 0.22517 1.17436 0.81405 0.74852 0.54480 0.92229 0.91568 0.77829 0.10243 0.10390 0.26535 1.17417 0.81436 0.72136 0.71809 0.89040 0.92016 0.93018 0.18477 0.23662 0.21215 1.17442 0.81414 0.75485 0.52798 0.92602 0.92913 0.74945 0.02743 0.07247 0.24913 1.17442 0.81414 0.75508 0.52130 0.91442 0.93475 0.75511 0.00400 0.11867 0.24537 1.17442 0.81418 0.75585 0.52278 0.93688 0.90867 0.75593 0.14947 -0.02306 0.24816 0.49371 0.20089 0.51535 0.22518 0.51064 0.21191 0.51938 0.28927 0.50788 0.24167 0.50710 0.25822 0.50711 0.25842 0.51600 0.25680 0.51640 0.25991 0.51582 0.25530 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 N N C C C C C C C C C C H H H H H H H H H H -0.458062 -0.096160 0.089269 0.351525 0.382611 -0.452354 -0.372355 -0.369683 -0.802255 -0.225013 -0.237268 -0.243294 0.305406 0.259464 0.277443 0.191345 0.250459 0.234678 0.234469 0.227195 0.223696 0.228883 0.00000 4.61996497e-01 -1.46647832e+00 2.55470220e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1743 -3.7274 0.0649 3.9086 -55.0598 -64.9120 -75.9527 -5.1895 -0.2850 0.0526 10.2484 0.3962 -10.6445 -5.1895 -0.2850 0.0526 5.0845 -9.4383 13.6895 -6.5399 -1.2058 3.5451 3.6865 1.1392 4.3174 0.6792 -2472.7729 -522.8124 -91.8747 21.9876 13.0960 9.0271 4.8947 23.2589 6.2375 -499.8655 -529.7525 -115.3635 -1.0284 6.1235 -2.1455 0 -495.9070975 4.611E-9 1.135E-4 7.619398,0.2945296,-7.9139276,-3.8582337,-0.2118687,0.039104 C01 [X(C10H10N2)] 0.4619965 -1.4664783 0.025547 @ 0.000094670 -0.000265476 -0.000106598 -0.000031354 0.000372903 0.000027612 -0.000287935 -0.000053107 -0.000022794 0.000268108 -0.000045827 -0.000027225 0.000053017 0.000199607 0.000057337 0.000120670 -0.000257898 -0.000017112 -0.000261518 0.000149367 -0.000003244 -0.000293700 -0.000183437 -0.000054230 -0.000012550 -0.000069784 -0.000058166 0.000067635 -0.000110151 0.000010352 0.000169337 0.000079012 -0.000010819 0.000005133 0.000083497 0.000006000 -0.000054113 -0.000021068 0.000101403 -0.000019410 0.000035714 0.000012637 0.000103627 -0.000023939 0.000018750 0.000099334 0.000044625 0.000070304 0.000005116 0.000063336 -0.000002477 0.000000840 -0.000005096 0.000018066 -0.000019812 -0.000004494 -0.000011307 -0.000003194 0.000027909 0.000005718 -0.000000554 -0.000014814 -0.000002807 -0.000003346 -0.000000881 -0.000011400 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000070012 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13094.inp" -scrdir="/scratch/" chk=000070012-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000361 0.000113 0.017405 0.003447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.8826770697 140 328 140 42 42 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 22 22 22 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255001 0.000000 1.400579 1.357587 0.000000 2.540726 2.512852 1.467152 0.000000 1.402610 2.308905 2.278471 3.693465 0.000000 2.215624 1.397425 2.201099 3.630471 1.401735 0.000000 3.801556 2.944983 2.486917 1.423025 4.745434 4.302022 0.000000 3.030846 3.800397 2.534411 1.422888 4.400358 4.712029 2.448631 0.000000 2.555329 3.784283 3.717547 5.060452 1.500035 2.654102 6.203406 5.543038 0.000000 4.994703 4.353150 3.785938 2.458274 6.064385 5.703734 1.408323 2.821988 7.485159 0.000000 4.441136 4.974147 3.820872 2.461927 5.802404 6.021852 2.825275 1.411496 6.952224 2.444246 0.000000 5.261414 5.203623 4.315300 2.848668 6.517278 6.444333 2.451926 2.450413 7.816714 1.416467 1.413945 0.000000 1.018646 3.233969 2.164060 2.863295 2.155829 3.203208 4.259218 2.847771 2.843615 5.270819 4.218939 5.263710 0.000000 3.279840 2.171708 3.233926 4.611892 2.237702 1.087958 5.102630 5.764703 3.083904 6.509794 7.043126 7.368514 4.241905 0.000000 4.063223 2.570912 2.662764 2.165329 4.717406 3.965166 1.094414 3.431282 6.216516 2.188140 3.919482 3.452027 4.728786 4.580705 0.000000 2.740631 4.147734 2.791408 2.198536 4.137987 4.770005 3.453497 1.097712 5.044620 3.919438 2.162549 3.433882 2.207262 5.856796 4.349120 0.000000 3.444299 4.148709 4.407744 5.833313 2.139866 2.814495 6.844907 6.474435 1.102154 8.188274 7.885246 8.652997 3.886813 2.832392 6.698479 6.063874 0.000000 2.911717 4.382871 4.153611 5.385699 2.175072 3.369158 6.595104 5.703913 1.107139 7.814187 7.083000 8.034114 2.963013 3.838062 6.698686 5.097807 1.780853 0.000000 2.912385 4.384894 4.155284 5.388093 2.175421 3.370736 6.597365 5.707126 1.107159 7.817204 7.086874 8.037916 2.960450 3.839716 6.700116 5.100648 1.780845 1.787252 0.000000 5.944849 4.996704 4.656200 3.447867 6.913988 6.387805 2.170223 3.917730 8.373376 1.095746 3.438269 2.180641 6.300737 7.083922 2.520592 5.015177 9.003278 8.740835 8.743691 0.000000 5.102153 5.937064 4.705044 3.451421 6.499791 6.885583 3.921071 2.173825 7.509762 3.439426 1.095802 2.179536 4.682798 7.937623 5.015237 2.478388 8.506372 7.549611 7.553880 4.346925 0.000000 6.337733 6.275597 5.410748 3.944171 7.608169 7.533407 3.444669 3.443286 8.892223 2.185072 2.181362 1.095503 6.287305 8.444878 4.360781 4.334598 9.741857 9.084909 9.089106 2.516458 2.513468 0.000000 C10H10N2 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s4;s5;s7;s8;s10s11;s1;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8958945 0.5018993 0.4289313 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4004 LenP2D= 14076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.35D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.727212376624 -495.767279249018 -0.040066872394 -495.858280380213 -0.091001131195 -495.525347165814 0.332933214399 -495.870732647785 -0.345385481971 -495.906480514046 -0.035747866260 -495.907009158364 -0.000528644318 -495.907051723356 -0.000042564992 -495.907053981056 -0.000002257700 -495.907090577594 -0.000036596538 -495.907090712071 -0.000000134477 -495.907090701975 0.000000010096 -495.907090785501 -0.000000083525 -495.907090787759 -0.000000002259 -495.907090787877 -0.000000000118 -495.907090787896 -0.000000000019 -495.907090787895 0.000000000001 -495.907090788 17 4.934007231951e+02 -2.392134576472e+03 7.829440854193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 5.40D+02 2.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 8.36D+01 1.89D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 5.29D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 2.20D-04 1.96D-03. 47 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 4.24D-08 2.26D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 5.92D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 1.26D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.998 2.212 120.437 -0.022 0.013 52.684 376.972 8.875 262.882 -0.080 0.047 78.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.100S 2017-06-10T15:27:45.000+02:00 -14.05228 -13.98034 -9.95790 -9.94450 -9.92294 -9.91213 -9.91187 -9.91039 -9.90868 -9.90547 -9.90449 -9.89985 -0.93213 -0.79801 -0.77839 -0.71810 -0.68202 -0.67471 -0.62455 -0.56814 -0.55489 -0.54321 -0.51754 -0.48546 -0.44371 -0.41717 -0.40315 -0.40100 -0.38933 -0.37466 -0.37191 -0.36474 -0.36109 -0.35401 -0.32297 -0.30951 -0.30019 -0.25006 -0.24222 -0.22599 -0.21034 -0.18213 -0.06028 -0.03709 0.01001 0.03530 0.03920 0.08089 0.10596 0.11674 0.12857 0.13078 0.13649 0.13794 0.14803 0.15779 0.16700 0.17102 0.17325 0.19429 0.20426 0.21638 0.21756 0.23939 0.24314 0.25684 0.27072 0.27541 0.27853 0.30329 0.30573 0.31663 0.33095 0.34930 0.34984 0.35836 0.36728 0.37511 0.37760 0.38880 0.39298 0.39465 0.40480 0.40579 0.41919 0.43301 0.44900 0.45641 0.47942 0.49550 0.50091 0.51186 0.54007 0.55971 0.57798 0.59278 0.62294 0.63034 0.64257 0.65493 0.65922 0.68494 0.69443 0.73844 0.81688 0.82146 0.86489 0.87654 0.91075 0.92350 0.94195 0.97556 0.99251 1.00697 1.04755 1.05413 1.06374 1.09133 1.13669 1.17520 1.18813 1.23987 1.26920 1.28235 1.34204 1.36815 1.48346 1.56353 22.30243 22.41877 22.51371 22.55522 22.59938 22.61371 22.65658 22.68431 22.70004 22.77888 31.45768 31.58347 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 N N C C C C C C C C C C H H H H H H H H H H -0.458038 -0.096163 0.089253 0.351530 0.382632 -0.452382 -0.372387 -0.369641 -0.802276 -0.225003 -0.237274 -0.243300 0.305412 0.259477 0.277452 0.191327 0.250462 0.234679 0.234470 0.227190 0.223695 0.228885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.152627 -0.096163 0.089253 0.351530 0.382632 -0.192905 -0.094935 -0.178314 -0.082665 0.002187 -0.013579 -0.014415 0.00000 4.94894511e-01 -1.45591325e+00 -3.43335719e-03 2.06998392e+02 2.21240087e+00 1.20437479e+02 -2.18241809e-02 1.32509932e-02 5.26836178e+01 -8.6651 -6.5690 -3.5211 -0.0008 -0.0007 -0.0002 33.8680 91.2071 114.8629 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 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 33.7961 91.2058 114.8551 123.3476 206.1703 285.3588 309.4814 340.9788 400.2951 460.4832 498.4907 614.8102 629.8524 640.4743 647.8483 696.5892 697.6098 700.9985 778.2782 829.6098 842.4158 918.5871 924.4948 975.1959 976.3000 986.9049 1002.5560 1011.7705 1021.8536 1043.7911 1064.6414 1079.4510 1162.0949 1172.2168 1188.6333 1229.6996 1277.4292 1305.0849 1352.4544 1357.7420 1385.5076 1406.8447 1439.5254 1449.1173 1468.8925 1477.5539 1521.6524 1571.3876 1588.5583 1618.4986 2970.0661 3040.7996 3097.2292 3107.8353 3129.2282 3141.5399 3158.0553 3169.8030 3226.1270 3587.8901 3.6994 2.7529 1.1983 3.9244 3.5399 3.4243 4.4316 5.1735 2.7813 4.2351 3.4224 6.4212 2.4509 5.0898 1.3584 1.6257 5.4818 5.8484 2.1579 1.3166 1.2662 1.4433 6.5547 1.3673 1.5506 5.3458 1.3337 4.4517 2.5802 1.4551 2.2158 1.6809 2.3539 1.0731 1.1243 1.8673 2.4074 1.5853 2.2169 4.5035 7.4168 1.2690 2.4326 2.4473 1.0434 1.1693 4.5362 4.5519 5.6656 5.9661 1.0390 1.0984 1.0957 1.0874 1.0864 1.0923 1.0960 1.0997 1.0987 1.0809 0.0025 0.0135 0.0093 0.0352 0.0887 0.1643 0.2501 0.3544 0.2626 0.5291 0.5011 1.4300 0.5729 1.2301 0.3359 0.4648 1.5718 1.6932 0.7701 0.5339 0.5294 0.7175 3.3007 0.7661 0.8708 3.0677 0.7898 2.6850 1.5874 0.9341 1.4797 1.1540 1.8729 0.8688 0.9359 1.6637 2.3146 1.5909 2.3892 4.8914 8.3885 1.4798 2.9700 3.0279 1.3265 1.5040 6.1883 6.6224 8.4237 9.2080 5.4002 5.9840 6.1930 6.1881 6.2680 6.3518 6.4404 6.5101 6.7375 8.1983 5.0066 0.1927 0.1070 3.0803 0.0001 0.4708 0.0956 0.4426 0.1246 3.9244 5.6802 0.1546 21.8974 5.6841 36.7334 108.3586 2.9983 0.6805 47.9092 38.4437 0.0186 6.5059 7.6504 0.2358 2.4305 0.4501 1.1652 11.2554 4.3218 6.0350 2.9656 16.3936 3.4163 0.0116 0.0244 36.7409 4.2466 0.6832 21.3967 2.1806 4.0288 0.5361 17.2456 22.0474 16.1437 2.1356 35.1028 48.2374 7.5734 17.7224 60.1772 23.9366 11.9346 20.5285 0.0930 31.7398 22.1658 17.0679 10.9647 19.6023 7 7 6 6 6 6 6 6 6 6 6 6 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