Gaussian 09 GINC-KIMIK2032 CBGUSER 000070004 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12721.inp" -scrdir="/scratch/" chk=000070004.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 000070004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 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 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 2 3 4 5 6 7 11 9 13 8 14 10 15 8 16 17 10 18 19 12 20 21 22 1.4151 1.4045 1.4045 1.4045 1.4044 1.3952 1.4615 1.3951 1.0872 1.3953 1.0881 1.3952 1.088 1.3916 1.0878 1.0861 1.3918 1.0861 1.0861 1.3449 1.0874 1.0845 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 8 2 2 10 3 3 8 5 5 7 4 4 10 6 6 9 3 3 12 11 11 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 6 6 7 11 11 9 13 13 8 14 14 10 15 15 8 16 16 7 17 17 10 18 18 9 19 19 12 20 20 21 22 22 119.27 119.2741 121.4559 119.2812 119.2869 121.4319 120.6841 122.8961 116.4198 120.6744 121.9375 117.3878 120.6733 120.5414 118.7853 120.6699 120.5438 118.7863 120.0456 121.1257 118.8287 120.0458 119.9273 120.0269 120.0498 119.9673 119.983 120.0449 119.9453 120.0098 126.103 115.1626 118.7343 120.3543 121.4864 118.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 18 18 3 3 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 12 12 12 12 5 6 5 6 7 11 7 11 9 13 9 13 8 14 8 14 10 15 10 15 8 16 8 16 12 20 12 20 10 18 10 18 7 17 7 17 9 19 9 19 5 17 5 17 6 19 6 19 21 22 21 22 -0.0109 -179.9923 179.9822 0.0008 -0.0162 -179.9811 179.9909 0.026 0.0155 179.81 -179.9916 -0.1971 0.0218 -179.9946 -179.9972 -0.0136 -0.0208 179.9932 179.9982 0.0123 0.0327 -179.9108 179.9998 0.0563 -91.1025 88.7696 88.9312 -91.1967 -0.0119 179.9444 -179.8155 0.1408 -0.0056 179.9702 -179.9895 -0.0136 0.0246 -179.9809 -179.9892 0.0053 -0.0217 -179.9975 179.9231 -0.0527 -0.0082 179.9973 -179.9645 0.041 179.9199 -0.0338 0.0519 -179.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 4106 LenP2D= 14762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.49D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.01838 0.01872 0.01997 0.02006 0.02054 0.02087 0.02091 0.02092 0.02094 0.02120 0.02140 0.02163 0.02168 0.02173 0.02181 0.02183 0.02819 0.02836 0.12152 0.15407 0.15992 0.15998 0.15999 0.16001 0.16003 0.16056 0.16180 0.16290 0.21911 0.22007 0.22260 0.22378 0.23299 0.24422 0.25000 0.26408 0.34914 0.35040 0.35071 0.35139 0.35231 0.35262 0.35264 0.35366 0.35407 0.35951 0.36582 0.37681 0.41277 0.41679 0.42643 0.43711 0.45377 0.45651 0.45803 0.45818 0.46734 0.51025 0.56294 RFO step: Lambda=-3.99008398D-07. 1 2 0.00087833 0.00000051 0.00000046 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.74431 2.74555 2.71488 2.70814 2.71193 2.66124 2.80033 2.64097 2.06805 2.63868 2.07202 2.63662 2.07251 2.69209 2.07012 2.07019 2.70249 2.07068 2.07022 2.57434 2.07558 2.06951 2.07193 2.07995 2.05748 2.14564 2.08886 2.08606 2.10824 2.07220 2.11051 2.10022 2.11744 2.09045 2.07514 2.10062 2.07678 2.10578 2.11221 2.06942 2.10155 2.12619 2.07843 2.07794 2.09841 2.09950 2.08511 2.10342 2.09244 2.08731 2.08953 2.10224 2.09140 2.19914 2.03464 2.04932 2.11310 2.13427 2.03565 -0.01352 3.13556 3.11276 -0.02134 0.00759 -3.10968 -3.11788 0.04804 0.02027 -3.10253 -3.13726 0.02314 0.00487 -3.14158 3.13887 -0.00758 0.00814 -3.13749 -3.12587 0.01168 0.00706 -3.09592 3.12447 0.02149 -2.69714 0.45904 0.46917 -2.65784 -0.00561 -3.14134 3.11735 -0.01838 0.00975 3.13156 -3.12690 -0.00509 0.00694 3.14128 -3.13053 0.00380 -0.01603 -3.13800 3.08696 -0.03502 -0.00839 3.14042 3.12735 -0.00703 -3.10387 0.05821 0.02303 -3.09808 -0.00004 -0.00015 -0.00014 -0.00013 -0.00013 -0.00013 0.00000 -0.00011 0.00001 -0.00008 -0.00001 -0.00007 -0.00001 -0.00013 -0.00003 -0.00003 -0.00011 -0.00003 -0.00003 -0.00006 -0.00007 -0.00001 -0.00005 -0.00005 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00005 -0.00016 0.00011 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00007 0.00006 0.00003 0.00000 0.00000 -0.00010 0.00000 -0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00008 -0.00005 0.00012 -0.00002 -0.00003 0.00004 0.00008 -0.00010 0.00002 0.00005 -0.00015 0.00009 0.00004 -0.00006 0.00002 0.00005 -0.00010 0.00005 -0.00002 -0.00004 0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00011 0.00006 0.00005 -0.00005 0.00009 -0.00004 0.00010 0.00009 0.00006 0.00006 -0.00003 -0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00008 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00017 -0.00005 -0.00015 -0.00120 -0.00100 -0.00122 -0.00102 -0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00007 -0.00004 -0.00008 -0.00001 -0.00004 0.00000 -0.00003 0.00009 0.00013 0.00019 0.00023 0.00003 0.00006 0.00005 0.00008 0.00001 0.00000 -0.00019 -0.00020 -0.00005 -0.00033 -0.00030 -0.00026 -0.00025 -0.00020 0.00006 -0.00017 0.00002 -0.00013 -0.00002 -0.00011 -0.00001 -0.00023 -0.00011 -0.00007 -0.00022 -0.00009 -0.00009 -0.00007 -0.00019 -0.00003 -0.00013 -0.00014 0.00001 0.00013 0.00002 -0.00006 0.00004 0.00015 -0.00060 0.00045 0.00004 -0.00026 0.00021 0.00007 -0.00008 0.00001 0.00006 -0.00017 0.00011 -0.00001 0.00015 -0.00014 -0.00009 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00022 -0.00019 -0.00002 -0.00004 0.00036 -0.00033 0.00061 0.00047 0.00057 0.00042 -0.00058 -0.00063 -0.00053 -0.00058 -0.00032 -0.00050 -0.00036 -0.00055 -0.00026 -0.00049 -0.00011 -0.00035 -0.00023 -0.00016 -0.00038 -0.00031 0.00020 -0.00005 0.00023 -0.00002 0.00047 -0.00074 0.00043 -0.00079 0.00001 -0.00015 0.00019 0.00002 -0.00013 -0.00060 0.00011 -0.00036 -0.00007 -0.00008 -0.00015 -0.00016 0.00016 0.00063 0.00042 0.00088 0.00019 0.00019 0.00035 0.00036 -0.00103 -0.00020 0.00020 0.00103 0.00002 -0.00027 -0.00028 -0.00025 -0.00025 -0.00030 0.00006 -0.00023 0.00003 -0.00017 -0.00001 -0.00015 0.00000 -0.00023 -0.00009 -0.00006 -0.00020 -0.00008 -0.00008 -0.00010 -0.00020 -0.00001 -0.00012 -0.00021 -0.00004 0.00025 0.00001 -0.00009 0.00009 0.00023 -0.00070 0.00047 0.00010 -0.00040 0.00031 0.00010 -0.00014 0.00004 0.00011 -0.00027 0.00016 -0.00003 0.00011 -0.00007 -0.00009 0.00008 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00011 -0.00013 0.00003 -0.00009 0.00046 -0.00038 0.00071 0.00056 0.00063 0.00048 -0.00061 -0.00068 -0.00052 -0.00059 -0.00035 -0.00050 -0.00044 -0.00059 -0.00032 -0.00055 -0.00017 -0.00040 -0.00027 -0.00020 -0.00042 -0.00035 0.00013 -0.00021 0.00019 -0.00016 -0.00072 -0.00174 -0.00079 -0.00181 0.00001 -0.00018 0.00014 -0.00004 -0.00016 -0.00067 0.00007 -0.00044 -0.00009 -0.00012 -0.00015 -0.00018 0.00026 0.00076 0.00061 0.00111 0.00022 0.00025 0.00041 0.00044 -0.00102 -0.00020 0.00001 0.00082 2.74433 2.74528 2.71460 2.70789 2.71168 2.66094 2.80039 2.64074 2.06808 2.63851 2.07201 2.63646 2.07252 2.69186 2.07003 2.07013 2.70229 2.07060 2.07013 2.57424 2.07538 2.06950 2.07181 2.07974 2.05744 2.14589 2.08886 2.08598 2.10832 2.07243 2.10980 2.10070 2.11754 2.09005 2.07545 2.10072 2.07664 2.10581 2.11232 2.06915 2.10170 2.12616 2.07853 2.07787 2.09832 2.09958 2.08511 2.10341 2.09244 2.08732 2.08947 2.10229 2.09140 2.19925 2.03451 2.04935 2.11300 2.13472 2.03528 -0.01281 3.13612 3.11339 -0.02086 0.00697 -3.11036 -3.11841 0.04744 0.01991 -3.10303 -3.13770 0.02255 0.00455 3.14106 3.13870 -0.00797 0.00787 -3.13769 -3.12629 0.01132 0.00719 -3.09614 3.12466 0.02133 -2.69786 0.45730 0.46838 -2.65965 -0.00560 -3.14152 3.11749 -0.01842 0.00959 3.13089 -3.12684 -0.00553 0.00686 3.14116 -3.13068 0.00362 -0.01577 -3.13724 3.08757 -0.03390 -0.00817 3.14067 3.12776 -0.00659 -3.10489 0.05801 0.02304 -3.09725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.003943 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.292417e-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 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 2 3 4 5 6 7 11 9 13 8 14 10 15 8 16 17 10 18 19 12 20 21 22 1.4522 1.4529 1.4367 1.4331 1.4351 1.4083 1.4819 1.3975 1.0944 1.3963 1.0965 1.3952 1.0967 1.4246 1.0955 1.0955 1.4301 1.0958 1.0955 1.3623 1.0983 1.0951 1.0964 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 5 1 1 7 1 1 9 2 2 8 2 2 10 3 3 8 5 5 7 4 4 10 6 6 9 3 3 12 11 11 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 4 5 6 6 7 11 11 9 13 13 8 14 14 10 15 15 8 16 16 7 17 17 10 18 18 9 19 19 12 20 20 21 22 22 119.1726 117.885 122.9362 119.6828 119.5227 120.7931 118.7282 120.923 120.334 121.3206 119.7741 118.8968 120.3566 118.9908 120.652 121.0208 118.5691 120.4097 121.8215 119.085 119.0572 120.2301 120.2924 119.4679 120.5173 119.888 119.5938 119.721 120.4496 119.8281 126.0014 116.5765 117.4171 121.0715 122.2845 116.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 18 18 3 3 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 12 12 12 5 6 5 6 7 11 7 11 9 13 9 13 8 14 8 14 10 15 10 15 8 16 8 16 12 20 12 20 10 18 10 18 7 17 7 17 9 19 9 19 5 17 5 17 6 19 6 19 21 22 21 -0.7745 179.6546 178.3482 -1.2227 0.4346 -178.1717 -178.6415 2.7522 1.1611 -177.7617 -179.7516 1.3256 0.279 180.0007 179.8443 -0.434 0.4666 -179.765 -179.0993 0.6691 0.4043 -177.3832 179.019 1.2315 -154.5345 26.301 26.8815 -152.283 -0.3213 -179.9852 178.6107 -1.0532 0.5586 179.4253 -179.1584 -0.2918 0.3979 179.982 -179.3663 0.2178 -0.9183 -179.7943 176.8697 -2.0063 -0.4807 179.9326 179.1842 -0.4026 -177.8387 3.3352 1.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415146 0.000000 1.404456 2.432823 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.17426 0.81369 0.75648 0.42154 0.92945 0.93479 0.79158 -0.06918 -0.12219 0.20899 1.17427 0.81375 0.75990 0.37726 0.93655 0.93424 0.78068 -0.16028 -0.21439 0.19493 1.17429 0.81381 0.75916 0.38353 0.92700 0.92960 0.77659 -0.17364 -0.03393 0.20061 1.17434 0.81394 0.75274 0.54813 0.93739 0.93798 0.75767 0.08224 0.13400 0.23836 1.17434 0.81398 0.75200 0.55231 0.93532 0.93086 0.76681 0.16321 0.12502 0.24660 1.17435 0.81397 0.75249 0.54469 0.92738 0.94041 0.76307 0.09216 0.18179 0.24740 1.17435 0.81400 0.75325 0.53295 0.94716 0.92000 0.76861 0.22401 0.02049 0.24478 1.17437 0.81410 0.75528 0.50626 0.92905 0.94205 0.75846 -0.00919 0.12551 0.24226 1.17437 0.81409 0.75474 0.51289 0.92896 0.94097 0.75944 -0.00015 0.12979 0.24456 1.17437 0.81411 0.75497 0.51502 0.94545 0.92421 0.75901 0.15148 -0.03188 0.24027 1.17439 0.81399 0.75808 0.47243 0.82744 0.84424 0.94573 0.15082 0.13792 0.10475 1.17445 0.81421 0.75962 0.55779 0.83088 0.85036 0.93820 0.22889 0.21839 0.16624 0.51843 0.22821 0.51991 0.23902 0.51998 0.23946 0.51903 0.22755 0.52081 0.24599 0.52079 0.24633 0.52081 0.24630 0.51950 0.24431 0.51792 0.26111 0.51613 0.24687 -0.0072 -0.0843 0.0899 0.1235 -62.6541 -62.0368 -73.3344 0.9804 -1.1894 -1.2227 3.3543 3.9716 -7.3260 0.9804 -1.1894 -1.2227 21.9913 11.6716 1.2096 1.3504 -2.5499 -0.2021 -6.1893 -2.6908 0.5523 -1.0652 -1464.4366 -909.1015 -119.2736 -9.0586 -16.1775 -20.7656 -11.7187 1.3003 2.4101 -362.4336 -290.5683 -201.6650 -1.3681 -2.4841 8.3062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452227 0.000000 1.452880 2.505344 0.000000 1.436652 2.474771 2.538614 0.000000 2.494771 1.433087 2.870231 3.788636 0.000000 2.494472 1.435093 3.815767 2.831521 2.493782 0.000000 2.461903 2.837859 1.408268 3.798593 2.445856 4.272935 0.000000 2.858475 2.454805 2.475545 4.293618 1.396330 3.768140 1.424591 0.000000 2.470723 2.843859 3.813704 1.397539 4.276816 2.443427 4.931867 5.125911 0.000000 2.870562 2.463725 4.323012 2.455215 3.772002 1.395237 5.129498 4.918366 1.430096 0.000000 2.553345 3.871154 1.481870 2.996814 4.351627 5.047422 2.507401 3.827846 4.394054 5.261569 0.000000 3.797978 5.016514 2.534755 4.287708 5.262417 6.268759 3.043933 4.456359 5.680339 6.548765 1.362282 0.000000 2.196150 3.472541 2.783219 1.094365 4.682659 3.925387 4.177541 4.956822 2.151483 3.439767 2.655551 3.844567 0.000000 3.483341 2.186120 3.966676 4.658679 1.096465 2.713042 3.445177 2.170962 4.903108 4.103889 5.448008 6.338872 5.627865 0.000000 3.480728 2.183492 4.686146 3.928199 2.706537 1.096727 4.896244 4.097617 3.443650 2.167626 6.010122 7.185160 5.022040 2.462307 0.000000 3.455630 3.932446 2.164045 4.694654 3.428309 5.367436 1.095461 2.178392 5.915305 6.202550 2.708456 2.754732 4.897193 4.338323 5.970319 0.000000 3.953818 3.450962 3.456416 5.389115 2.166341 4.657109 2.182899 1.095499 6.195864 5.893811 4.689781 5.111208 6.036039 2.507923 4.801398 2.495781 0.000000 3.461038 3.939564 4.699198 2.163324 5.372458 3.431648 5.911293 6.197561 1.095756 2.189432 5.034421 6.275515 2.472470 5.980284 4.344688 6.846896 7.274882 0.000000 3.965994 3.458825 5.418511 3.442177 4.658540 2.167038 6.198631 5.892682 2.191771 1.095511 6.329971 7.619321 4.334271 4.804819 2.505564 7.278738 6.817350 2.516151 0.000000 2.778661 4.201852 2.204240 2.709538 4.947352 5.168260 3.429678 4.644676 4.040484 5.112909 1.098349 2.107164 2.068994 6.025454 6.204237 3.726261 5.576728 4.493921 6.119618 0.000000 4.674550 5.979733 3.520843 4.925721 6.318334 7.165344 4.117338 5.536587 6.294355 7.304248 2.143613 1.095135 4.275731 7.402576 8.127835 3.766269 6.178223 6.745539 8.345660 2.433622 0.000000 4.201501 5.213479 2.832704 4.937203 5.188363 6.550943 2.853451 4.188045 6.306156 7.014325 2.157200 1.096419 4.659346 6.206039 7.368856 2.295811 4.656487 6.999125 8.097788 3.104182 1.864943 0.000000 1.5887448 0.8198656 0.5435765 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= 138 139 139 139 139 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 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= 4091 LenP2D= 14619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.38D-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 -462.428343041374 -462.505537326019 -0.077194284644 -462.607155868424 -0.101618542405 -462.605407439342 0.001748429082 -462.608300893559 -0.002893454217 -462.608535766883 -0.000234873325 -462.608547206447 -0.000011439564 -462.608549481576 -0.000002275129 -462.608695188634 -0.000145707059 -462.608695373916 -0.000000185282 -462.608695333570 0.000000040346 -462.608695447921 -0.000000114351 -462.608695449863 -0.000000001942 -462.608695450101 -0.000000000237 -462.608695450105 -0.000000000004 -462.608695450120 -0.000000000015 -462.608695450 16 4.609016908451e+02 -2.307511720751e+03 7.671350161403e+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. -2.83762046e-03 -3.31794490e-02 3.53869421e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003446420 -0.009256191 0.001850375 0.006564358 0.009737254 -0.001091301 -0.025112876 0.013412525 -0.003406556 0.014656994 -0.022667039 0.001260507 -0.010763962 0.021182530 -0.000873612 0.022206842 -0.006446337 -0.001256671 -0.009979836 -0.008871068 0.001658767 0.018146008 0.019157028 -0.002667861 -0.015826874 -0.017846749 0.002982000 0.015579102 0.021088356 -0.003259114 -0.002137047 -0.012982068 0.007453692 -0.002655049 -0.001848944 -0.002212670 -0.007461634 -0.000895250 0.000025126 0.005547430 0.002878507 -0.000722316 0.001464450 0.006146397 -0.000674768 -0.005229773 -0.003118093 0.000396768 -0.002068936 0.006173799 -0.000482791 0.001971454 -0.006135132 0.000430400 0.006594736 -0.000425821 -0.000528128 -0.002876837 -0.004479112 0.009123558 -0.006113163 -0.005392107 -0.000337900 0.000941033 0.000587515 -0.007667505 0.025112876 0.009405476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.624091581585 -462.624234200438 -0.000142618853 -462.624233097275 0.000001103163 -462.624234858977 -0.000001761702 -462.624418231110 -0.000183372134 -462.624418304871 -0.000000073760 -462.624418388932 -0.000000084061 -462.624418508342 -0.000000119410 -462.624418522634 -0.000000014291 -462.624418523083 -0.000000000449 -462.624418523115 -0.000000000032 -462.624418523121 -0.000000000006 -462.624418523 12 4.601118980186e+02 -2.283375133650e+03 7.554648527353e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.919511 -9.919293 -9.917708 -9.910915 -9.908361 -9.907908 -9.907882 -9.907256 -9.907010 -9.906722 -9.906337 -9.898301 -0.796481 -0.749730 -0.721976 -0.681675 -0.672155 -0.643446 -0.571693 -0.556228 -0.549802 -0.499097 -0.465755 -0.454890 -0.442105 -0.413696 -0.397608 -0.386106 -0.374783 -0.365448 -0.357080 -0.348317 -0.332781 -0.322758 -0.298181 -0.294795 -0.287227 -0.270737 -0.232551 -0.223319 -0.188322 -0.080702 -0.042855 -0.038483 0.014158 0.052057 0.096003 0.105517 0.108726 0.121602 0.125447 0.133511 0.138093 0.145362 0.160884 0.175536 0.181336 0.196420 0.205887 0.223507 0.227936 0.234494 0.245966 0.251031 0.261368 0.269952 0.279957 0.289804 0.303571 0.324608 0.326253 0.333348 0.340248 0.346420 0.356346 0.363718 0.368449 0.376137 0.382594 0.387653 0.393074 0.400235 0.407922 0.408837 0.421761 0.429789 0.434480 0.452883 0.462946 0.474440 0.483828 0.499404 0.527939 0.541385 0.568569 0.585617 0.595216 0.603772 0.624681 0.639007 0.646339 0.659776 0.728656 0.745709 0.774465 0.809082 0.845383 0.896523 0.914298 0.935090 0.952871 0.965457 0.982410 0.988418 1.003977 1.032749 1.105485 1.135130 1.144810 1.174162 1.193392 1.214297 1.232740 1.256023 1.304727 1.373647 1.429119 1.466273 22.259244 22.473644 22.497199 22.570490 22.576864 22.619102 22.663392 22.684901 22.701592 22.733117 22.762651 22.791715 15.954521 15.953600 15.953690 15.955333 15.955612 15.955152 15.955391 15.954758 15.954568 15.954439 15.954525 15.956333 1.477835 1.511905 1.545856 1.604641 1.639698 1.640350 1.511065 1.442568 1.425541 1.377481 1.078154 1.433130 1.186451 1.157252 1.283053 1.253952 1.373838 1.318900 1.285076 0.991604 1.304197 1.229819 1.262939 1.247917 1.409369 1.085586 1.131265 1.170468 1.218119 1.353314 1.405399 1.354874 1.474882 1.572497 1.221622 1.209245 1.187161 1.137864 1.210505 1.145873 1.715285 1.177611 1.114056 1.373081 1.307904 1.240826 1.031294 0.968234 0.991794 1.129203 1.275210 1.228904 1.241596 1.178895 1.622344 1.306701 1.352460 1.867080 1.828708 1.621797 1.703266 1.572163 1.529710 1.525683 1.476812 1.710846 1.717916 1.370443 1.682716 2.119478 1.943894 1.663936 1.745353 2.373463 1.872975 1.749322 2.160367 1.823310 1.781564 1.629294 1.928485 2.033800 1.672322 2.419590 1.861774 2.424862 2.887484 2.681145 3.402060 2.381327 2.629144 2.470830 1.874284 2.180982 2.382480 3.036754 2.921343 2.974633 2.997552 2.940998 2.994253 2.930699 2.935850 2.950911 2.644129 2.572805 2.555338 2.720829 2.686480 2.815918 2.894122 2.792409 2.731079 2.840328 2.840904 2.889346 57.411332 57.406449 57.396185 57.401886 57.406839 57.405818 57.406766 57.400250 57.399676 57.397233 57.389245 57.376311 4.601118980186D+02 PT1276.100S 2017-06-10T15:30:37.000+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 C C C C C C C C C C C C H H H H H H H H H H 0.160605 0.403100 0.242975 -0.376778 -0.460458 -0.437709 -0.399598 -0.238164 -0.259659 -0.247019 -0.229801 -0.539039 0.253363 0.241069 0.240558 0.253421 0.233201 0.232881 0.232895 0.236189 0.220964 0.237006 0.00000 -9.90791 -9.90788 -9.90726 -9.90701 -9.90672 -9.90634 -9.89830 -0.79648 -0.74973 -0.72198 -0.68167 -0.67215 -0.64345 -0.57169 -0.55623 -0.54980 -0.49910 -0.46575 -0.45489 -0.44211 -0.41370 -0.39761 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91951 -9.91929 -9.91771 -9.91091 -9.90836 -9.90791 -9.90788 -9.90726 -9.90701 -9.90672 -9.90634 -9.89830 -0.79648 -0.74973 -0.72198 -0.68167 -0.67215 -0.64345 -0.57169 -0.55623 -0.54980 -0.49910 -0.46575 -0.45489 -0.44211 -0.41370 -0.39761 -0.38611 -0.37478 -0.36545 -0.35708 -0.34832 -0.33278 -0.32276 -0.29818 -0.29479 -0.28723 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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 1.17435 0.81376 0.75081 0.49468 0.91329 0.91360 0.77353 -0.10144 -0.14241 0.21735 1.17436 0.81383 0.75579 0.44485 0.92072 0.91538 0.76858 -0.16590 -0.23690 0.20506 1.17437 0.81385 0.75508 0.44916 0.90821 0.91557 0.77181 -0.20366 -0.09641 0.21295 1.17437 0.81400 0.75184 0.54605 0.93004 0.92577 0.75947 0.09313 0.12623 0.25160 1.17438 0.81402 0.75334 0.55445 0.93279 0.92077 0.75846 0.16439 0.12349 0.24877 1.17438 0.81401 0.75325 0.55224 0.91499 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0.218293 0.00000 5.90853569e-02 2.54532429e-02 1.36164855e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1502 0.0647 0.0346 0.1671 -60.8927 -60.7205 -76.6978 0.0665 1.0408 -2.3188 5.2110 5.3832 -10.5941 0.0665 1.0408 -2.3188 9.4422 10.6877 5.3416 1.7539 1.8109 -3.6121 -1.4202 2.8757 3.9744 1.3453 -1610.8670 -857.3434 -105.3486 -20.0123 -9.6385 -21.8283 8.4916 -45.7972 32.4777 -398.1422 -346.4839 -196.8371 1.4757 -17.9794 -6.8183 0 -462.6244185 6.782E-9 6.621E-5 3.8742361,4.0022476,-7.8764837,0.0494601,0.7738331,-1.7239894 C01 [X(C12H10)] 0.0590854 0.0254532 0.0136165 @ -0.000092535 -0.000217649 0.000028404 0.000055073 0.000125278 -0.000017800 0.000038869 0.000254447 -0.000043330 0.000127521 0.000110634 -0.000001766 -0.000051156 -0.000121024 0.000013919 -0.000078833 -0.000106904 0.000002222 0.000109849 -0.000030252 0.000035141 -0.000007997 -0.000064092 -0.000033339 -0.000030826 0.000078570 -0.000018512 -0.000054779 -0.000020828 0.000017666 0.000002649 -0.000112255 0.000050656 0.000088355 0.000075667 0.000013446 -0.000042962 0.000021220 0.000012046 0.000004565 -0.000014897 0.000008370 -0.000026328 0.000011627 0.000000414 0.000035586 0.000012339 -0.000027718 0.000003092 -0.000025212 0.000030945 -0.000012825 0.000029902 0.000013083 -0.000033874 -0.000004259 -0.000005187 -0.000007649 0.000055685 -0.000055579 -0.000002551 0.000009626 -0.000030188 -0.000023245 -0.000067622 0.000007107 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000070004 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23320.inp" -scrdir="/scratch/" chk=000070004-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 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| 0.000359 0.000084 0.007985 0.002247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.833823e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.1739515983 140 328 140 41 41 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452227 0.000000 1.452881 2.505344 0.000000 1.436652 2.474771 2.538615 0.000000 2.494770 1.433086 2.870231 3.788636 0.000000 2.494473 1.435093 3.815767 2.831521 2.493782 0.000000 2.461903 2.837858 1.408268 3.798593 2.445856 4.272935 0.000000 2.858475 2.454806 2.475545 4.293618 1.396330 3.768140 1.424591 0.000000 2.470724 2.843860 3.813705 1.397539 4.276816 2.443427 4.931867 5.125912 0.000000 2.870562 2.463725 4.323012 2.455215 3.772001 1.395237 5.129497 4.918367 1.430096 0.000000 2.553345 3.871154 1.481870 2.996814 4.351627 5.047423 2.507402 3.827847 4.394054 5.261568 0.000000 3.797978 5.016514 2.534755 4.287708 5.262416 6.268759 3.043933 4.456359 5.680340 6.548765 1.362282 0.000000 2.196150 3.472541 2.783219 1.094365 4.682658 3.925387 4.177541 4.956822 2.151483 3.439766 2.655551 3.844567 0.000000 3.483341 2.186120 3.966676 4.658679 1.096465 2.713042 3.445177 2.170962 4.903108 4.103889 5.448008 6.338872 5.627864 0.000000 3.480728 2.183492 4.686146 3.928199 2.706537 1.096726 4.896243 4.097616 3.443651 2.167626 6.010122 7.185160 5.022040 2.462307 0.000000 3.455630 3.932446 2.164044 4.694655 3.428310 5.367437 1.095461 2.178393 5.915305 6.202550 2.708457 2.754732 4.897193 4.338324 5.970319 0.000000 3.953817 3.450961 3.456415 5.389115 2.166341 4.657109 2.182899 1.095499 6.195864 5.893810 4.689781 5.111207 6.036039 2.507923 4.801397 2.495782 0.000000 3.461038 3.939565 4.699199 2.163324 5.372458 3.431649 5.911293 6.197561 1.095756 2.189432 5.034421 6.275515 2.472469 5.980284 4.344688 6.846896 7.274882 0.000000 3.965994 3.458825 5.418511 3.442176 4.658540 2.167038 6.198630 5.892682 2.191771 1.095511 6.329970 7.619320 4.334270 4.804819 2.505564 7.278738 6.817349 2.516151 0.000000 2.778661 4.201852 2.204240 2.709539 4.947352 5.168261 3.429678 4.644677 4.040484 5.112909 1.098350 2.107164 2.068994 6.025454 6.204237 3.726261 5.576728 4.493921 6.119618 0.000000 4.674550 5.979733 3.520843 4.925721 6.318333 7.165344 4.117338 5.536587 6.294355 7.304248 2.143613 1.095135 4.275731 7.402576 8.127834 3.766268 6.178223 6.745539 8.345660 2.433621 0.000000 4.201501 5.213479 2.832704 4.937204 5.188363 6.550943 2.853451 4.188045 6.306157 7.014325 2.157201 1.096419 4.659346 6.206040 7.368856 2.295811 4.656487 6.999126 8.097787 3.104182 1.864943 0.000000 C12H10 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 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s6s9;s3;s11;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5887446 0.8198656 0.5435765 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= 4091 LenP2D= 14619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.38D-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 -462.461496972358 -462.530371834526 -0.068874862168 -462.619826665314 -0.089454830788 -462.616007044201 0.003819621113 -462.623982592428 -0.007975548227 -462.624237600900 -0.000255008472 -462.624256980273 -0.000019379373 -462.624259411136 -0.000002430863 -462.624396477802 -0.000137066666 -462.624396540176 -0.000000062374 -462.624396618521 -0.000000078345 -462.624396721109 -0.000000102588 -462.624396727746 -0.000000006637 -462.624396728027 -0.000000000281 -462.624396728063 -0.000000000036 -462.624396728082 -0.000000000019 -462.624396728 16 4.601119694475e+02 -2.283375137917e+03 7.554648201427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 5.88D-15 1.45D-09 XBig12= 5.96D+02 1.38D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.45D-09 XBig12= 8.41D+01 1.92D+00. 66 vectors produced by pass 2 Test12= 5.88D-15 1.45D-09 XBig12= 5.74D-01 8.13D-02. 66 vectors produced by pass 3 Test12= 5.88D-15 1.45D-09 XBig12= 1.55D-04 1.47D-03. 42 vectors produced by pass 4 Test12= 5.88D-15 1.45D-09 XBig12= 2.15D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 5.88D-15 1.45D-09 XBig12= 1.56D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.45D-09 XBig12= 8.52D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.102 0.981 151.136 2.889 1.126 52.727 416.044 4.204 336.529 8.124 2.662 79.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.600S 2017-06-10T15:34:08.000+02:00 -9.91952 -9.91930 -9.91771 -9.91091 -9.90836 -9.90791 -9.90788 -9.90726 -9.90701 -9.90672 -9.90633 -9.89830 -0.79648 -0.74973 -0.72198 -0.68167 -0.67216 -0.64345 -0.57169 -0.55623 -0.54980 -0.49910 -0.46575 -0.45489 -0.44210 -0.41370 -0.39761 -0.38611 -0.37479 -0.36545 -0.35708 -0.34832 -0.33278 -0.32276 -0.29818 -0.29479 -0.28723 -0.27074 -0.23255 -0.22332 -0.18832 -0.08070 -0.04286 -0.03849 0.01416 0.05206 0.09600 0.10552 0.10873 0.12160 0.12545 0.13351 0.13810 0.14537 0.16088 0.17553 0.18134 0.19642 0.20588 0.22351 0.22793 0.23449 0.24596 0.25103 0.26134 0.26993 0.27995 0.28981 0.30357 0.32461 0.32626 0.33335 0.34025 0.34639 0.35634 0.36372 0.36845 0.37611 0.38262 0.38765 0.39305 0.40024 0.40794 0.40882 0.42175 0.42979 0.43449 0.45287 0.46293 0.47445 0.48384 0.49939 0.52792 0.54139 0.56857 0.58564 0.59521 0.60379 0.62468 0.63901 0.64633 0.65978 0.72865 0.74570 0.77442 0.80905 0.84540 0.89652 0.91430 0.93507 0.95287 0.96546 0.98238 0.98842 1.00396 1.03272 1.10547 1.13512 1.14478 1.17414 1.19336 1.21429 1.23268 1.25603 1.30472 1.37364 1.42911 1.46626 22.25924 22.47365 22.49720 22.57049 22.57687 22.61910 22.66339 22.68490 22.70159 22.73311 22.76265 22.79171 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 C C C C C C C C C C C C H H H H H H H H H H 0.192371 0.404211 0.299003 -0.372400 -0.444827 -0.423883 -0.409290 -0.249952 -0.253706 -0.244899 -0.180708 -0.574838 0.226494 0.238274 0.236905 0.237084 0.226726 0.226868 0.228619 0.205031 0.214608 0.218309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.192371 0.404211 0.299003 -0.145907 -0.206553 -0.186978 -0.172206 -0.023226 -0.026838 -0.016280 0.024323 -0.141921 0.00000 -6.08013943e-02 2.18229637e-02 -1.23893990e-02 1.97101510e+02 9.80502184e-01 1.51136104e+02 2.88873694e+00 1.12566544e+00 5.27266192e+01 -8.8204 -4.4037 -0.0005 -0.0004 0.0004 12.0383 75.8382 116.2325 178.0028 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 75.8305 116.2295 178.0024 204.2183 243.8967 340.4928 402.8705 432.2885 471.4595 485.4364 504.1692 530.4670 595.8421 619.5189 698.6325 702.5745 745.7285 785.7760 791.4894 817.7809 848.4955 881.9063 920.0106 931.8900 961.3541 981.5970 989.5203 992.3104 1007.0642 1027.7909 1037.3183 1098.6581 1150.7067 1175.9091 1186.4926 1234.1163 1245.0074 1271.9083 1312.3891 1361.9075 1404.6254 1413.6655 1430.4554 1441.6566 1456.5072 1515.8812 1585.2964 1592.1678 1627.6875 1636.8099 3095.2456 3109.6832 3121.0531 3123.1218 3132.8800 3137.7678 3151.4539 3158.1983 3165.7896 3203.3748 2.7992 2.7940 3.8846 3.4556 2.5183 3.9223 2.7991 4.5276 3.1518 5.1607 2.7335 5.4198 3.6864 2.7846 2.9689 2.3879 1.4219 5.2795 1.6370 1.6398 4.3186 1.8776 1.4249 1.3539 1.3842 1.3072 1.2235 1.3581 3.5043 1.7912 2.1182 1.8432 1.4063 1.0908 1.2159 2.0041 1.7463 1.8966 1.3802 2.0903 2.5986 5.3627 1.5863 1.9999 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