Gaussian 09 GINC-KIMIK2028 CBGUSER 000253532 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28199.inp" -scrdir="/scratch/" chk=000253532.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253532 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 5 15 3 4 12 6 13 14 16 17 18 7 8 19 20 21 9 22 10 23 11 24 11 25 26 1.491 1.4138 1.0199 1.5453 1.5367 1.1235 1.5251 1.1072 1.1082 1.0978 1.0947 1.0949 1.4168 1.4124 1.0959 1.099 1.0951 1.3924 1.0852 1.3941 1.0861 1.3997 1.0899 1.3982 1.0899 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 5 1 1 1 3 3 4 2 2 2 6 6 13 2 2 2 16 16 17 1 1 7 3 3 3 19 19 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 15 15 3 4 12 4 12 12 6 13 14 13 14 14 16 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 120.5034 113.5492 115.2493 108.8334 111.519 107.7345 110.5217 109.0823 109.0796 112.1347 110.4608 108.8906 109.9567 109.7102 105.4643 111.1784 112.2795 111.4104 107.1063 107.1684 107.4309 118.3577 121.972 119.5331 111.7774 111.2872 111.3649 106.8973 107.6422 107.6406 119.6661 120.3683 119.9612 119.6362 120.3805 119.9766 120.8188 119.5111 119.6699 120.9083 119.3984 119.6933 119.4336 120.2473 120.319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 5 15 15 15 2 2 15 15 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 4 12 3 4 12 7 8 7 8 6 13 14 6 13 14 6 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 167.4193 -70.3974 49.2726 -49.7537 72.4297 -167.9004 160.13 -24.1497 17.8941 -166.3856 -69.0153 54.0123 169.3827 168.1994 -68.7729 46.5974 48.2777 171.3054 -73.3242 56.1193 -63.8569 175.5878 177.3248 57.3485 -63.2067 -62.752 177.2718 56.7166 -63.4871 55.957 176.0664 173.2014 -67.3546 52.7549 57.644 177.0881 -62.8025 175.1154 -4.1171 -0.7122 -179.9447 -175.0453 4.0118 0.6261 179.6832 0.544 -179.6241 179.7797 -0.3884 -0.3715 179.6728 -179.4325 0.6118 -0.2835 179.8161 179.8849 -0.0155 0.1957 -179.9039 -179.8487 0.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4437 LenP2D= 15408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.62D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00284 0.00349 0.00449 0.00638 0.01506 0.01894 0.01982 0.02026 0.02089 0.02103 0.02126 0.02141 0.02148 0.02424 0.03605 0.03955 0.04745 0.04868 0.05478 0.05511 0.05535 0.05593 0.06058 0.08589 0.12390 0.14768 0.15882 0.15951 0.16000 0.16000 0.16000 0.16000 0.16022 0.16039 0.16060 0.16099 0.16182 0.17642 0.18195 0.21974 0.22019 0.22500 0.22675 0.23367 0.27328 0.28331 0.28789 0.30034 0.31705 0.32800 0.32869 0.33332 0.33803 0.33967 0.34167 0.34242 0.34268 0.34596 0.34830 0.34902 0.35354 0.35417 0.36588 0.40594 0.41388 0.43703 0.44361 0.45500 0.46071 0.48245 0.51649 RFO step: Lambda=-8.83117641D-08. 1 2 0.00086945 0.00000058 0.00000453 0.00000453 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.78386 2.64272 1.92973 2.92882 2.93270 2.09703 2.91564 2.10019 2.09197 2.08667 2.09023 2.09040 2.70108 2.69857 2.08975 2.08773 2.08857 2.65950 2.07519 2.66731 2.06836 2.67712 2.07213 2.67124 2.07245 2.06881 2.19098 2.03281 2.04274 1.90777 1.95711 1.87892 1.94310 1.87832 1.89579 1.98583 1.89573 1.88754 1.92267 1.91669 1.85012 1.93610 1.92777 1.93569 1.88321 1.89087 1.88853 2.08294 2.13815 2.06198 1.93457 1.94090 1.94120 1.87433 1.88206 1.88820 2.10920 2.08175 2.09222 2.09963 2.10148 2.08208 2.10866 2.08063 2.09389 2.11674 2.07547 2.09096 2.07010 2.10614 2.10694 2.77578 -1.34391 0.74035 -0.56753 1.59598 -2.60296 3.06510 -0.09336 0.12624 -3.03221 -1.15498 0.99324 2.99371 2.95648 -1.17848 0.82199 0.88082 3.02904 -1.25367 0.91835 -1.16897 3.02051 3.06200 0.97469 -1.11902 -1.15600 3.03988 0.94617 -1.10196 0.98179 3.08753 3.04779 -1.15164 0.95410 1.01637 3.10013 -1.07732 3.11929 -0.01672 -0.00617 3.14100 -3.11334 0.02831 0.01159 -3.12995 -0.00153 -3.14084 3.13445 -0.00486 -0.00952 3.13794 3.13201 -0.00371 0.00387 -3.14059 -3.14002 -0.00130 0.00165 -3.13707 3.13733 -0.00140 -0.00005 -0.00017 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00007 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00017 -0.00013 -0.00006 0.00004 -0.00005 0.00004 -0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00003 0.00005 0.00003 -0.00006 -0.00002 -0.00003 0.00007 0.00006 -0.00001 0.00004 -0.00002 -0.00003 -0.00004 -0.00010 -0.00006 0.00007 0.00002 0.00013 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00083 0.00087 0.00090 -0.00103 -0.00099 -0.00096 -0.00089 -0.00100 0.00098 0.00087 0.00068 0.00060 0.00064 0.00064 0.00056 0.00060 0.00058 0.00050 0.00054 0.00000 -0.00004 0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00002 0.00002 -0.00024 -0.00025 -0.00020 -0.00017 -0.00018 -0.00012 -0.00022 -0.00023 -0.00018 -0.00012 -0.00008 -0.00001 0.00003 0.00011 0.00008 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00024 -0.00005 0.00004 -0.00011 0.00008 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00002 0.00006 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00002 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00008 0.00007 -0.00006 -0.00001 0.00002 0.00009 -0.00010 0.00005 0.00010 0.00002 -0.00011 0.00009 -0.00006 -0.00005 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00002 0.00015 -0.00013 -0.00002 0.00000 0.00009 -0.00002 -0.00006 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00041 0.00048 0.00055 0.00121 0.00128 0.00135 -0.00064 -0.00041 -0.00145 -0.00121 0.00008 0.00028 0.00018 0.00007 0.00027 0.00017 0.00002 0.00022 0.00012 0.00011 0.00014 0.00014 0.00009 0.00012 0.00013 0.00005 0.00008 0.00009 0.00073 0.00072 0.00077 0.00057 0.00056 0.00061 0.00061 0.00060 0.00065 0.00003 0.00008 -0.00020 -0.00015 -0.00022 -0.00027 0.00001 -0.00003 0.00021 0.00008 0.00015 0.00002 0.00017 0.00000 0.00022 0.00005 -0.00002 -0.00011 0.00011 0.00002 -0.00016 -0.00008 0.00000 0.00009 -0.00007 -0.00028 0.00000 0.00003 -0.00010 0.00007 0.00000 0.00007 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00006 0.00002 0.00007 0.00003 0.00001 0.00004 0.00001 0.00003 -0.00009 -0.00005 -0.00003 -0.00012 0.00004 -0.00003 0.00013 -0.00011 0.00008 0.00006 0.00000 -0.00010 0.00006 -0.00002 -0.00001 -0.00004 -0.00009 0.00001 0.00007 0.00005 0.00001 0.00020 -0.00015 -0.00005 -0.00004 -0.00001 -0.00009 0.00001 0.00000 0.00013 0.00005 -0.00005 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00124 0.00135 0.00145 0.00018 0.00029 0.00039 -0.00153 -0.00141 -0.00046 -0.00034 0.00076 0.00088 0.00082 0.00071 0.00083 0.00077 0.00060 0.00072 0.00066 0.00010 0.00010 0.00015 0.00007 0.00007 0.00011 0.00007 0.00006 0.00011 0.00049 0.00047 0.00057 0.00040 0.00038 0.00049 0.00039 0.00037 0.00048 -0.00009 0.00000 -0.00021 -0.00012 -0.00011 -0.00019 0.00002 -0.00006 0.00021 0.00007 0.00012 -0.00002 0.00017 -0.00001 0.00025 0.00007 -0.00003 -0.00012 0.00012 0.00003 -0.00016 -0.00007 0.00001 0.00010 2.78379 2.64244 1.92973 2.92885 2.93260 2.09710 2.91564 2.10026 2.09195 2.08665 2.09027 2.09042 2.70111 2.69858 2.08979 2.08770 2.08859 2.65948 2.07525 2.66733 2.06843 2.67715 2.07214 2.67128 2.07246 2.06884 2.19089 2.03275 2.04271 1.90765 1.95714 1.87889 1.94324 1.87822 1.89587 1.98589 1.89573 1.88744 1.92273 1.91667 1.85011 1.93606 1.92768 1.93570 1.88328 1.89092 1.88853 2.08313 2.13800 2.06194 1.93453 1.94090 1.94111 1.87433 1.88206 1.88834 2.10925 2.08170 2.09222 2.09965 2.10144 2.08210 2.10864 2.08064 2.09391 2.11674 2.07546 2.09097 2.07010 2.10613 2.10695 2.77701 -1.34256 0.74180 -0.56735 1.59626 -2.60257 3.06356 -0.09476 0.12578 -3.03255 -1.15422 0.99412 2.99453 2.95719 -1.17765 0.82276 0.88143 3.02977 -1.25301 0.91845 -1.16887 3.02066 3.06207 0.97475 -1.11891 -1.15593 3.03994 0.94628 -1.10148 0.98226 3.08810 3.04819 -1.15126 0.95459 1.01677 3.10050 -1.07684 3.11920 -0.01672 -0.00638 3.14088 -3.11344 0.02813 0.01161 -3.13001 -0.00132 -3.14077 3.13457 -0.00488 -0.00936 3.13793 3.13226 -0.00364 0.00384 -3.14070 -3.13991 -0.00127 0.00149 -3.13715 3.13734 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000020 0.002878 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 5 15 3 4 12 6 13 14 16 17 18 7 8 19 20 21 9 22 10 23 11 24 11 25 26 1.4732 1.3985 1.0212 1.5499 1.5519 1.1097 1.5429 1.1114 1.107 1.1042 1.1061 1.1062 1.4293 1.428 1.1059 1.1048 1.1052 1.4073 1.0981 1.4115 1.0945 1.4167 1.0965 1.4136 1.0967 1.0948 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 5 1 1 1 3 3 4 2 2 2 6 6 13 2 2 2 16 16 17 1 1 7 3 3 3 19 19 20 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 15 15 3 4 12 4 12 12 6 13 14 13 14 14 16 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26 125.5341 116.4712 117.0405 109.3072 112.1341 107.6543 111.3317 107.6201 108.6206 113.7797 108.6174 108.1481 110.161 109.818 106.004 110.9303 110.4532 110.9071 107.9 108.339 108.2047 119.3434 122.507 118.1429 110.8427 111.2055 111.2223 107.3909 107.8342 108.1861 120.8481 119.2757 119.8754 120.3 120.4057 119.2943 120.8173 119.2113 119.9712 121.2804 118.9156 119.8032 118.6081 120.6729 120.7188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 15 15 15 2 2 15 15 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 5 5 22 22 5 5 23 23 7 7 24 24 8 8 25 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 4 12 3 4 12 7 8 7 8 6 13 14 6 13 14 6 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 159.0402 -77.0001 42.4189 -32.517 91.4427 -149.1384 175.617 -5.3491 7.2331 -173.733 -66.1757 56.9083 171.5271 169.3939 -67.5221 47.0967 50.4673 173.5514 -71.8298 52.6174 -66.9768 173.0626 175.4396 55.8454 -64.1151 -66.2337 174.1721 54.2115 -63.1379 56.2526 176.9024 174.6256 -65.984 54.6659 58.234 177.6245 -61.7257 178.7223 -0.958 -0.3537 179.966 -178.3811 1.6222 0.6638 -179.3328 -0.0877 -179.9567 179.5907 -0.2783 -0.5457 179.7906 179.4511 -0.2127 0.2218 -179.9424 -179.9102 -0.0744 0.0947 -179.741 179.7555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490951 0.000000 2.469519 1.545329 0.000000 2.503029 1.536685 2.532665 0.000000 1.413776 2.522214 3.798786 3.169281 0.000000 3.053795 2.547515 1.525066 3.887863 4.268313 0.000000 2.430775 3.781855 4.893514 4.287488 1.416751 5.305688 0.000000 2.471492 2.965497 4.406126 3.465957 1.412397 4.804677 2.444331 0.000000 3.704741 4.938801 6.169243 5.333518 2.428699 6.519706 1.392371 2.802210 0.000000 3.731841 4.353457 5.795820 4.706399 2.426019 6.125163 2.800214 1.394067 2.416094 0.000000 4.221785 5.180038 6.559390 5.517155 2.810846 6.880823 2.427898 2.429173 1.399674 1.398210 0.000000 2.122668 1.123514 2.187589 2.180001 2.726633 2.704252 4.124246 2.648100 5.085197 3.997935 5.046561 0.000000 2.678210 2.193182 1.107171 2.858732 4.079291 2.168932 4.931687 4.956985 6.290208 6.310802 6.888863 3.109560 0.000000 3.418961 2.173704 1.108180 2.657862 4.659032 2.166533 5.832016 5.075719 7.066425 6.464733 7.347542 2.597527 1.763006 0.000000 1.019932 2.116205 2.644514 2.858835 2.066199 3.318095 2.564307 3.343332 3.949540 4.489181 4.740545 2.999446 2.412697 3.631732 0.000000 2.745904 2.187564 3.496835 1.097786 2.888432 4.717285 3.930626 2.934953 4.760142 3.987122 4.792825 2.544109 3.838302 3.703881 3.212828 0.000000 2.820419 2.198903 2.784948 1.094661 3.604725 4.258354 4.461291 4.204452 5.591851 5.391507 5.996302 3.111212 2.673036 2.933632 2.777912 1.763624 0.000000 3.456668 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473153 0.000000 2.466182 1.549865 0.000000 2.510262 1.551921 2.561338 0.000000 1.398469 2.553541 3.791351 3.296405 0.000000 3.067770 2.590562 1.542890 3.947677 4.214271 0.000000 2.440870 3.834150 4.867458 4.531703 1.429349 5.132010 0.000000 2.478185 3.024154 4.466393 3.511643 1.428023 4.903768 2.451079 0.000000 3.733039 5.018035 6.171090 5.599212 2.467104 6.378111 1.407346 2.825014 0.000000 3.756503 4.434717 5.862656 4.819414 2.462806 6.196048 2.814684 1.411482 2.433684 0.000000 4.263911 5.278869 6.608592 5.736793 2.866049 6.852070 2.455683 2.462189 1.416670 1.413562 0.000000 2.095989 1.109701 2.162117 2.177078 2.741140 2.738729 4.125729 2.749372 5.127113 4.108735 5.138210 0.000000 2.676506 2.176472 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2.835684 2.198675 4.319212 3.735328 1.104780 4.416606 4.599130 5.641566 5.782490 6.245646 3.030081 2.585109 3.108260 2.668031 4.997896 4.610158 4.821671 1.781507 0.000000 4.033959 3.547577 2.199222 4.753391 5.239753 1.105225 6.061090 5.997812 7.340978 7.288391 7.896912 3.777854 2.513353 2.550294 3.906139 5.680211 4.926386 4.929823 1.786915 1.790039 0.000000 2.664555 4.135440 4.885684 4.882992 2.187258 5.095314 1.098144 3.447402 2.173979 3.912810 3.447735 4.626968 4.735221 5.929820 2.369973 4.755682 4.906312 5.949402 5.652675 4.287794 5.888652 0.000000 2.743802 2.710712 4.172886 3.057211 2.195309 4.703561 3.451702 1.094528 3.919338 2.168434 3.444503 2.166269 4.860002 4.630381 3.748838 2.541172 3.997178 3.556693 4.504012 4.640025 5.797170 4.364451 0.000000 4.604723 5.970122 7.023469 6.555020 3.453777 7.165800 2.165465 3.921493 1.096525 3.431673 2.182060 6.149390 7.059926 8.005317 4.681163 6.063864 6.766565 7.573817 7.473376 6.339515 8.064386 2.489496 5.015847 0.000000 4.639774 5.080626 6.536379 5.335913 3.449111 6.876801 3.911341 2.166093 3.431207 1.096694 2.177592 4.587017 7.132231 7.088013 5.495600 4.545502 6.138048 5.885865 6.632212 6.564307 7.980870 5.009476 2.477312 4.344126 0.000000 5.358624 6.352439 7.694097 6.757515 3.960815 7.901591 3.448575 3.454305 2.188111 2.185793 1.094766 6.160100 8.033998 8.491999 5.876811 6.009358 7.281184 7.576577 7.890506 7.274245 8.945909 4.352192 4.345852 2.522950 2.517899 0.000000 2.2455917 0.5624923 0.5162219 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4437 LenP2D= 15347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.85D-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= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.936551483712 -444.028069909480 -0.091518425768 -444.187860691708 -0.159790782227 -444.186165604363 0.001695087345 -444.195327963932 -0.009162359569 -444.195577525883 -0.000249561951 -444.195583757452 -0.000006231569 -444.195585503873 -0.000001746421 -444.195691390824 -0.000105886951 -444.195691555837 -0.000000165014 -444.195691581782 -0.000000025944 -444.195691643937 -0.000000062156 -444.195691648424 -0.000000004487 -444.195691648549 -0.000000000125 -444.195691648566 -0.000000000017 -444.195691648562 0.000000000005 -444.195691649 16 4.421163226287e+02 -2.214035772320e+03 7.362057136600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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. 7.18778899e-01 1.18099030e-01 -3.37129327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000953887 0.014174814 0.006284140 0.000889600 -0.004515340 -0.000634609 0.000936568 0.004792158 0.003664208 -0.005533228 0.006384212 0.001605394 0.016483540 -0.011277771 -0.004181164 0.000589651 -0.007228571 0.002167977 0.001479353 0.001543630 0.001482928 0.005379615 0.001357559 0.000628049 -0.007404642 -0.005624498 -0.006300668 -0.004344243 0.006888335 0.006171035 -0.010554311 0.001644103 0.002695117 0.004350275 -0.005040731 -0.009136710 -0.002514489 -0.000175314 -0.002681995 -0.001054356 0.000635588 0.000143087 0.000868832 -0.003398802 -0.002529655 -0.004904826 0.001479823 0.000189119 0.002564486 -0.004830221 -0.006216797 0.005418259 0.004659203 0.002821054 0.000042971 0.004148631 0.005237356 -0.003330471 -0.001898568 -0.001221774 0.006349742 -0.003232431 0.000133425 0.003734245 -0.005314081 -0.004974501 0.002296547 0.003337666 0.002885228 -0.002921014 -0.002487149 -0.002442172 -0.001151040 0.003131706 0.002995788 -0.006717175 0.000846046 0.001216139 0.016483540 0.004862910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.200423030464 -444.200445943132 -0.000022912667 -444.200445942733 0.000000000398 -444.200445999086 -0.000000056352 -444.200446009515 -0.000000010430 -444.200446010572 -0.000000001057 -444.200446010603 -0.000000000031 -444.200446010615 -0.000000000012 -444.200446010622 -0.000000000007 -444.200446011 9 4.417461053691e+02 -2.203749798331e+03 7.312719792080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.001615 -9.938363 -9.937564 -9.901293 -9.892969 -9.892493 -9.889013 -9.887290 -9.884482 -9.883546 -9.882345 -0.848305 -0.754220 -0.713342 -0.663050 -0.656948 -0.639594 -0.573359 -0.550290 -0.533921 -0.511460 -0.471994 -0.433962 -0.424286 -0.391366 -0.388583 -0.379400 -0.368845 -0.366747 -0.358993 -0.347459 -0.324866 -0.318861 -0.306330 -0.301433 -0.296951 -0.288317 -0.284605 -0.248341 -0.211216 -0.157272 -0.023313 -0.006039 0.066113 0.085371 0.091097 0.105624 0.116749 0.119765 0.128871 0.135227 0.144209 0.148805 0.154185 0.159105 0.162871 0.167173 0.173582 0.187157 0.192695 0.200778 0.214113 0.222277 0.231389 0.241031 0.250867 0.252755 0.266597 0.282404 0.290236 0.298922 0.302215 0.317689 0.328968 0.339863 0.349450 0.363178 0.371084 0.376199 0.381055 0.393730 0.396013 0.408911 0.419233 0.423577 0.434136 0.440535 0.442536 0.462538 0.469260 0.486497 0.503313 0.504849 0.555037 0.578664 0.606444 0.637745 0.650656 0.663727 0.679791 0.705540 0.726736 0.810928 0.857829 0.874291 0.916693 0.925261 0.931247 0.966964 0.991497 1.003099 1.006727 1.030063 1.037705 1.057759 1.082359 1.105789 1.127325 1.138078 1.144076 1.150304 1.195964 1.218479 1.261013 1.309867 1.320229 1.362028 1.493590 1.567020 22.300156 22.497194 22.562324 22.570477 22.609683 22.641034 22.650012 22.660117 22.690107 22.785796 31.565017 22.045976 15.960532 15.957541 15.957989 15.956415 15.956184 15.955230 15.955294 15.957564 15.956451 15.956392 1.797623 1.493685 1.477620 1.506409 1.520350 1.602466 1.432085 1.313859 1.511305 1.422116 1.160260 1.227169 1.219755 1.152677 1.111517 1.149899 1.213869 1.228179 1.189452 1.133761 1.111789 1.078835 1.263056 1.202514 1.220530 1.246932 1.353852 1.264174 1.126644 1.525102 1.353758 1.530178 1.196358 1.086615 1.078825 1.169964 1.416918 1.330797 1.221662 1.329176 1.170400 1.187783 1.216417 1.023487 1.117034 1.057736 1.197130 1.162280 1.229142 1.179879 1.207874 1.211093 1.337347 1.187683 1.128849 1.376023 1.514901 1.180196 1.391732 1.368747 1.344409 1.480845 1.942833 1.721737 1.423664 1.672909 1.660582 1.550304 1.728267 1.552962 2.009695 1.842365 1.760429 2.018303 1.921322 2.154672 1.792287 2.280833 2.075281 2.059907 1.608317 2.149270 1.812492 2.258113 2.087058 3.412587 1.776717 2.000645 2.106567 2.372874 2.979395 2.700837 2.867685 2.876919 2.887084 2.922101 2.990236 2.946700 3.021840 2.960359 2.742525 2.968956 2.787655 2.723320 2.641708 2.720289 2.540771 2.621901 2.572712 2.621923 2.549178 2.627393 2.731096 2.739210 2.683730 2.694900 2.937353 3.937952 57.410893 57.415558 57.409023 57.405775 57.406377 57.381154 57.389903 57.380466 57.396521 57.380661 80.070759 4.417461053691D+02 PT909.100S 2018-02-12T13:37:27.000+01:00 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 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.414852 -0.019837 -0.400468 -0.720210 0.476014 -0.696774 -0.449591 -0.366765 -0.199158 -0.233984 -0.279029 0.189187 0.190208 0.202906 0.256821 0.247325 0.210006 0.217272 0.211698 0.239853 0.214729 0.224111 0.227877 0.222292 0.221921 0.228447 0.00000 -9.89249 -9.88901 -9.88729 -9.88448 -9.88355 -9.88234 -0.84831 -0.75422 -0.71334 -0.66305 -0.65695 -0.63959 -0.57336 -0.55029 -0.53392 -0.51146 -0.47199 -0.43396 -0.42429 -0.39137 -0.38858 -0.37940 -0.36884 -0.36675 -0.35899 -0.34746 -0.32487 -0.31886 -0.30633 -0.30143 -0.29695 -0.28832 -0.28461 -0.24834 -0.21122 -0.15727 -0.02331 -0.00604 0.06611 0.08537 0.09110 0.10562 0.11675 0.11977 0.12887 0.13523 0.14421 0.14881 0.15418 0.15910 0.16287 0.16717 0.17358 0.18716 0.19269 0.20078 0.21411 0.22228 0.23139 0.24103 0.25087 0.25275 0.26660 0.28240 0.29024 0.29892 0.30222 0.31769 0.32897 0.33986 0.34945 0.36318 0.37108 0.37620 0.38106 0.39373 0.39601 0.40891 0.41923 0.42358 0.43414 0.44053 0.44254 0.46254 0.46926 0.48650 0.50331 0.50485 0.55504 0.57866 0.60644 0.63774 0.65066 0.66373 0.67979 0.70554 0.72674 0.81093 0.85783 0.87429 0.91669 0.92526 0.93125 0.96696 0.99150 1.00310 1.00673 1.03006 1.03771 1.05776 1.08236 1.10579 1.12732 1.13808 1.14408 1.15030 1.19596 1.21848 1.26101 1.30987 1.32023 1.36203 1.49359 1.56702 22.30016 22.49719 22.56232 22.57048 22.60968 22.64103 22.65001 22.66012 22.69011 22.78580 31.56502 1 2 3 4 5 6 7 8 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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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15907 0.83121 0.80954 0.75604 0.94714 1.05652 1.11961 0.10874 0.29056 0.36610 1.17438 0.81419 0.73314 0.54191 0.82437 0.84002 0.91563 0.02482 0.01208 0.12175 1.17431 0.81422 0.72376 0.63356 0.87468 0.88559 0.89261 0.14048 0.12569 0.14715 1.17426 0.81429 0.72553 0.69460 0.92593 0.88084 0.89755 0.24215 0.16074 0.18526 1.17443 0.81414 0.77031 0.28658 0.83902 0.88917 0.83545 -0.09435 -0.06440 0.06573 1.17425 0.81437 0.72462 0.68187 0.92311 0.89154 0.88962 0.22348 0.18009 0.17853 1.17432 0.81417 0.74457 0.53560 0.91091 0.87266 0.84816 0.10400 0.19077 0.24143 1.17431 0.81418 0.74608 0.51470 0.92042 0.87485 0.84086 0.08852 0.18891 0.21716 1.17443 0.81416 0.75724 0.51006 0.91771 0.86781 0.81309 0.03169 0.13725 0.17137 1.17443 0.81412 0.75522 0.52874 0.91277 0.86998 0.81520 -0.00514 0.15147 0.20717 1.17437 0.81423 0.74912 0.52338 0.92650 0.86112 0.83005 0.15185 0.08218 0.16757 0.51713 0.28773 0.51307 0.29854 0.51334 0.27821 0.50043 0.22445 0.51028 0.24740 0.50977 0.28383 0.51024 0.28087 0.51044 0.27654 0.50952 0.26469 0.51091 0.27442 0.51614 0.27283 0.51810 0.25388 0.51691 0.26585 0.51709 0.26710 0.51630 0.26070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.444518 -0.002296 -0.412033 -0.701152 0.483920 -0.681472 -0.436584 -0.380001 -0.194818 -0.223954 -0.280373 0.195136 0.188383 0.208453 0.275117 0.242319 0.206397 0.208893 0.213019 0.225793 0.214671 0.211034 0.228019 0.217238 0.215808 0.223000 0.00000 9.08701544e-01 -3.40783712e-02 -2.25624345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3097 -0.0866 -0.5735 2.3814 -63.3924 -65.8647 -68.3678 0.5173 -1.1435 5.6986 2.4825 0.0103 -2.4929 0.5173 -1.1435 5.6986 -31.5713 -3.1001 -2.5141 -8.6306 -2.6963 2.1054 -2.8192 -1.2227 -2.2669 -5.2196 -2284.4807 -531.2458 -297.6622 6.5924 -7.7134 -4.2808 24.6529 -0.2372 13.6529 -476.2651 -457.1986 -130.4890 31.6815 2.0592 -7.2979 0 -444.200446 4.083E-9 3.321E-5 1.845704,0.0076711,-1.8533751,0.3846046,-0.8501606,4.236734 C01 [X(C10H15N1)] 0.9087015 -0.0340784 -0.2256243 @ -0.000098701 0.000055003 0.000077827 -0.000038311 0.000054518 -0.000074002 0.000005624 -0.000025167 0.000030970 -0.000033697 0.000000443 0.000017416 0.000170773 -0.000054979 -0.000062799 -0.000017375 -0.000039501 -0.000001849 -0.000059849 0.000046304 0.000020843 0.000000163 -0.000020690 -0.000011953 0.000015871 -0.000027974 -0.000011510 0.000002030 0.000020656 -0.000005274 -0.000006140 0.000002751 0.000005027 0.000000636 0.000000715 0.000026604 0.000002533 -0.000007677 -0.000026605 -0.000011076 -0.000001477 0.000004717 0.000000128 -0.000019173 0.000006916 -0.000000392 -0.000014788 0.000004684 0.000013824 -0.000022628 -0.000018354 0.000015294 0.000001686 0.000004190 -0.000004684 0.000017075 0.000020158 -0.000003662 0.000014896 0.000001978 0.000017752 0.000015804 0.000001214 0.000014009 -0.000023221 -0.000015652 0.000027361 0.000020362 0.000013616 -0.000000876 -0.000006362 -0.000004678 0.000001909 0.000009902 -0.000001304 -0.000013144 0.000003522 -0.000002179 134.1137 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000253532 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28723.inp" -scrdir="/scratch/" chk=000253532-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 000253532 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000172 0.000035 0.012472 0.003450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.359734e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.5312701372 140 324 140 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473152 0.000000 2.466182 1.549865 0.000000 2.510262 1.551921 2.561338 0.000000 1.398470 2.553541 3.791352 3.296405 0.000000 3.067769 2.590562 1.542889 3.947677 4.214271 0.000000 2.440871 3.834150 4.867458 4.531702 1.429349 5.132010 0.000000 2.478185 3.024155 4.466394 3.511643 1.428023 4.903768 2.451079 0.000000 3.733039 5.018035 6.171090 5.599211 2.467104 6.378110 1.407346 2.825013 0.000000 3.756503 4.434717 5.862656 4.819413 2.462805 6.196048 2.814684 1.411481 2.433684 0.000000 4.263911 5.278869 6.608592 5.736793 2.866049 6.852069 2.455683 2.462189 1.416671 1.413562 0.000000 2.095988 1.109701 2.162117 2.177078 2.741140 2.738729 4.125728 2.749373 5.127113 4.108735 5.138210 0.000000 2.676506 2.176472 1.111375 2.851629 4.074153 2.190355 4.933954 4.989621 6.312721 6.357263 6.939373 3.076006 0.000000 3.406669 2.167116 1.107022 2.678358 4.665393 2.182693 5.843931 5.129689 7.106054 6.536630 7.420457 2.550845 1.771738 0.000000 1.021171 2.134029 2.584094 3.046933 2.072914 3.126891 2.588627 3.372360 3.990482 4.534418 4.799918 2.956848 2.386511 3.615931 0.000000 2.733864 2.202747 3.523826 1.104216 3.035174 4.778661 4.226849 2.959242 5.086486 4.104585 5.053934 2.566836 3.823053 3.731705 3.404279 0.000000 2.836800 2.198094 2.781983 1.106103 3.754001 4.277409 4.767334 4.256027 5.917245 5.519746 6.254648 3.099224 2.626069 2.928935 3.016763 1.787053 0.000000 3.462383 2.203941 2.855151 1.106191 4.251257 4.221881 5.559196 4.249047 6.581900 5.530758 6.587862 2.489442 3.302753 2.525832 4.024682 1.792094 1.792104 0.000000 3.533128 2.883617 2.194894 4.237067 4.466983 1.105850 5.503965 4.858725 6.617202 6.092899 6.887118 2.584942 3.111766 2.522555 3.856105 4.977231 4.798984 4.342998 0.000000 2.745885 2.835684 2.198674 4.319212 3.735328 1.104781 4.416606 4.599131 5.641566 5.782490 6.245646 3.030081 2.585109 3.108261 2.668031 4.997896 4.610158 4.821671 1.781507 0.000000 4.033959 3.547577 2.199222 4.753391 5.239753 1.105225 6.061090 5.997813 7.340978 7.288391 7.896912 3.777854 2.513353 2.550295 3.906138 5.680211 4.926387 4.929823 1.786916 1.790038 0.000000 2.664556 4.135439 4.885685 4.882991 2.187257 5.095314 1.098144 3.447402 2.173979 3.912810 3.447735 4.626967 4.735222 5.929820 2.369973 4.755682 4.906312 5.949402 5.652676 4.287794 5.888652 0.000000 2.743802 2.710712 4.172886 3.057210 2.195309 4.703560 3.451701 1.094528 3.919338 2.168434 3.444503 2.166269 4.860002 4.630381 3.748838 2.541172 3.997178 3.556693 4.504011 4.640025 5.797169 4.364451 0.000000 4.604723 5.970122 7.023469 6.555019 3.453777 7.165799 2.165465 3.921493 1.096525 3.431673 2.182060 6.149390 7.059926 8.005317 4.681163 6.063863 6.766565 7.573817 7.473376 6.339515 8.064386 2.489496 5.015847 0.000000 4.639774 5.080626 6.536379 5.335913 3.449111 6.876800 3.911341 2.166093 3.431207 1.096694 2.177592 4.587017 7.132232 7.088014 5.495600 4.545502 6.138048 5.885865 6.632212 6.564307 7.980870 5.009476 2.477312 4.344126 0.000000 5.358625 6.352439 7.694098 6.757515 3.960814 7.901591 3.448576 3.454305 2.188112 2.185793 1.094766 6.160100 8.033998 8.491999 5.876811 6.009357 7.281184 7.576578 7.890507 7.274246 8.945909 4.352192 4.345852 2.522950 2.517900 0.000000 C10H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,4,3,11,9,10,7,8,2,5,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:26NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s5;s5;s7;s8;s9s10;s2;s3;s3;s1;s4;s4;s4;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2455919 0.5624923 0.5162219 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= 4656 NPrTT= 23281 LenC2= 4437 LenP2D= 15347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.85D-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= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.953075086697 -444.038892701399 -0.085817614702 -444.190594592183 -0.151701890784 -444.189152640601 0.001441951581 -444.200117313199 -0.010964672598 -444.200361323082 -0.000244009883 -444.200367713403 -0.000006390321 -444.200368903992 -0.000001190589 -444.200441947869 -0.000073043876 -444.200442050469 -0.000000102601 -444.200442124452 -0.000000073983 -444.200442222168 -0.000000097716 -444.200442224785 -0.000000002617 -444.200442224884 -0.000000000098 -444.200442224918 -0.000000000034 -444.200442224899 0.000000000019 -444.200442225 16 4.417461085598e+02 -2.203749816262e+03 7.312719953399e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.89D+02 1.27D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 6.84D+01 1.95D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 2.42D-01 6.68D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 3.62D-05 8.31D-04. 35 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 5.95D-09 7.33D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 3.73D-13 7.74D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 2.15D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.980 3.460 101.132 -6.226 16.297 84.718 274.318 4.855 179.460 -18.097 54.780 149.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.700S 2018-02-12T13:41:25.000+01:00 -14.00162 -9.93836 -9.93756 -9.90129 -9.89297 -9.89249 -9.88901 -9.88729 -9.88448 -9.88355 -9.88234 -0.84830 -0.75422 -0.71334 -0.66305 -0.65695 -0.63959 -0.57336 -0.55029 -0.53392 -0.51146 -0.47199 -0.43396 -0.42429 -0.39137 -0.38858 -0.37940 -0.36884 -0.36675 -0.35899 -0.34746 -0.32487 -0.31886 -0.30633 -0.30143 -0.29695 -0.28832 -0.28460 -0.24834 -0.21122 -0.15727 -0.02331 -0.00604 0.06611 0.08537 0.09110 0.10562 0.11675 0.11977 0.12887 0.13523 0.14421 0.14881 0.15418 0.15910 0.16287 0.16717 0.17358 0.18716 0.19269 0.20078 0.21411 0.22228 0.23139 0.24103 0.25087 0.25276 0.26659 0.28241 0.29024 0.29892 0.30221 0.31769 0.32897 0.33986 0.34945 0.36318 0.37108 0.37620 0.38106 0.39373 0.39601 0.40891 0.41923 0.42358 0.43413 0.44053 0.44254 0.46254 0.46926 0.48650 0.50332 0.50485 0.55503 0.57867 0.60645 0.63774 0.65066 0.66373 0.67979 0.70554 0.72673 0.81093 0.85783 0.87429 0.91669 0.92526 0.93125 0.96696 0.99150 1.00310 1.00673 1.03006 1.03770 1.05776 1.08236 1.10578 1.12732 1.13808 1.14408 1.15030 1.19596 1.21848 1.26101 1.30987 1.32023 1.36203 1.49359 1.56702 22.30016 22.49719 22.56232 22.57048 22.60968 22.64103 22.65001 22.66012 22.69011 22.78580 31.56502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.444513 -0.002331 -0.411987 -0.701164 0.483943 -0.681477 -0.436558 -0.380023 -0.194827 -0.223946 -0.280376 0.195134 0.188376 0.208445 0.275115 0.242320 0.206404 0.208897 0.213018 0.225792 0.214670 0.211025 0.228016 0.217242 0.215803 0.223002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.169398 0.192803 -0.015166 -0.043543 0.483943 -0.027998 -0.225533 -0.152007 0.022415 -0.008143 -0.057374 0.00000 9.09238202e-01 -3.56898994e-02 -2.23296058e-01 1.59980465e+02 3.45953467e+00 1.01131762e+02 -6.22581743e+00 1.62972617e+01 8.47176804e+01 -8.1611 -0.0006 -0.0005 -0.0005 8.6224 17.2657 49.2572 60.3509 109.1566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8237 60.1639 109.1462 135.5291 181.5466 208.7737 210.1381 244.7722 337.6798 370.4438 396.5066 410.8413 432.3540 484.6133 516.7719 595.5448 614.2562 691.7921 751.9415 763.4107 814.3582 823.8065 830.4242 868.0847 930.2068 953.1268 971.0770 973.4162 978.3604 1007.9707 1027.3467 1044.0582 1082.9751 1111.0683 1160.2049 1167.2650 1172.8018 1189.6131 1248.4792 1294.6332 1298.4868 1328.2917 1340.3597 1343.8595 1382.7846 1384.0024 1390.8530 1430.7006 1462.1996 1467.5706 1473.5172 1477.0976 1485.3638 1486.7494 1507.3450 1588.0079 1623.9633 2957.2934 2974.8050 2977.5414 2980.9478 3029.5739 3072.3584 3076.4124 3081.2323 3083.4420 3105.4334 3121.4569 3134.4265 3150.7143 3165.5610 3542.3807 3.5745 3.1357 2.0115 2.3902 2.2977 1.6340 1.2710 1.8347 2.6610 2.2656 1.4744 2.9190 2.6052 2.7374 2.8075 4.9680 6.3293 1.8391 1.7959 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