Gaussian 09 GINC-KIMIK2030 CBGUSER 000272423 EM64L-G09RevD.01 14-Mar-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 146.12439999999998 0 1 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13086.inp" -scrdir="/scratch/" chk=000272423.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 000272423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 3 10 15 3 4 6 7 5 13 8 12 9 14 11 16 9 17 18 11 19 20 21 22 23 1.4056 1.3982 1.0008 1.4622 1.4035 1.4055 1.4004 1.4025 1.0888 1.4044 1.4945 1.3968 1.0865 1.4229 1.0708 1.3967 1.0873 1.0895 1.3958 1.073 1.0711 1.0986 1.0979 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 3 3 4 1 1 2 2 2 5 4 4 8 2 2 9 3 3 11 5 5 9 6 6 8 1 1 11 7 7 10 5 5 5 21 21 22 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 12 12 12 10 15 15 4 6 6 2 7 7 5 13 13 8 12 12 9 14 14 11 16 16 9 17 17 8 18 18 11 19 19 10 20 20 21 22 23 22 23 23 108.8441 125.2162 125.9061 119.3305 120.8121 119.8565 122.5724 107.5407 129.8869 120.2318 119.5963 120.1714 119.6452 120.0176 120.3318 119.6924 120.3998 119.8935 107.7949 126.2008 126.0002 119.9841 120.0914 119.9243 120.5883 119.6982 119.713 107.8956 122.558 129.5464 107.9231 125.6899 126.387 112.1645 112.4842 110.6501 106.9293 107.1219 107.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 3 3 15 15 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 13 13 4 4 12 12 4 4 4 8 8 8 2 2 14 14 3 3 16 16 5 5 17 17 1 1 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 2 7 2 7 11 19 11 19 1 7 1 7 5 13 5 13 9 14 9 14 11 16 11 16 8 12 8 12 9 17 9 17 21 22 23 21 22 23 8 18 8 18 10 20 10 20 6 18 6 18 7 20 7 20 -179.7992 0.272 -1.8065 178.2647 -0.4126 179.6606 -178.3879 1.6854 139.7854 -40.303 -40.5547 139.3569 179.7741 -0.4724 0.111 179.8645 -179.9938 -1.3747 -0.3357 178.2834 -0.0288 179.2569 -179.9506 -0.6649 0.2775 179.4312 -179.4746 -0.3208 -0.4419 179.7252 -179.5929 0.5741 34.7042 155.2947 -84.8503 -146.148 -25.5575 94.2976 0.1719 179.8966 -178.4543 1.2704 -0.224 179.7025 -179.5115 0.415 0.2182 -179.5065 -179.9486 0.3268 0.3904 -179.5355 -179.6897 0.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4215 LenP2D= 14816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.52D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00839 0.01503 0.01563 0.01691 0.01791 0.01801 0.01840 0.01956 0.01966 0.02036 0.02046 0.02064 0.02084 0.02097 0.02112 0.02145 0.03905 0.07155 0.07262 0.14662 0.15750 0.15940 0.15989 0.15998 0.15999 0.16000 0.16001 0.16017 0.16039 0.16231 0.22026 0.22250 0.23210 0.23418 0.24666 0.24955 0.25206 0.26502 0.33086 0.33681 0.33863 0.33990 0.34894 0.34989 0.35158 0.35374 0.36755 0.37048 0.37177 0.37730 0.39562 0.41022 0.41490 0.41639 0.44112 0.44718 0.44984 0.45612 0.45994 0.47178 0.48525 0.49178 RFO step: Lambda=-2.37417935D-06. 1 2 3 0.00141117 0.00000280 0.00000000 0.00000336 0.00000278 0.00000278 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.65447 2.63257 1.92361 2.77502 2.68945 2.69295 2.66628 2.67157 2.07227 2.68311 2.87239 2.66389 2.07327 2.70950 2.05804 2.66979 2.07189 2.07117 2.65166 2.05583 2.05717 2.08694 2.08636 2.09271 1.92573 2.17117 2.18286 2.09771 2.12488 2.06059 2.13967 1.85666 2.28684 2.12928 2.07553 2.07824 2.07205 2.10492 2.10590 2.10270 2.10352 2.07615 1.88939 2.18811 2.20484 2.09784 2.08931 2.09603 2.10387 2.08798 2.09121 1.87761 2.12403 2.28154 1.87531 2.21385 2.19400 1.94724 1.94478 1.93766 1.88577 1.87179 1.87318 3.14112 0.00472 -0.08558 3.06121 -0.01047 3.12726 -3.06627 0.07147 2.82906 -0.31913 -0.31582 2.81917 3.13943 -0.02005 0.00100 3.12471 3.13610 -0.04960 -0.00871 3.08877 0.00277 3.10260 -3.13302 -0.03320 0.00496 3.11980 -3.11872 -0.00388 -0.00332 -3.14140 -3.11815 0.02697 0.60187 2.71133 -1.48493 -2.56699 -0.45754 1.62939 0.01046 3.13471 -3.08770 0.03654 -0.00912 3.12632 -3.10844 0.02700 -0.00430 -3.12851 3.13376 0.00955 0.01187 -3.12365 -3.12539 0.02227 -0.00022 0.00005 0.00007 0.00010 0.00003 -0.00011 -0.00018 0.00006 0.00003 0.00007 -0.00006 0.00010 0.00008 0.00031 0.00002 -0.00001 0.00006 0.00002 -0.00015 0.00009 0.00007 0.00006 0.00007 0.00004 0.00019 -0.00009 -0.00009 0.00012 -0.00018 0.00006 -0.00008 -0.00004 0.00012 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00012 0.00006 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00008 0.00015 0.00011 0.00001 0.00002 -0.00008 0.00004 -0.00005 0.00003 -0.00007 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00020 -0.00002 -0.00012 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00027 0.00013 0.00008 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00023 -0.00010 -0.00013 0.00001 0.00019 0.00017 -0.00012 0.00021 0.00005 0.00011 0.00001 0.00011 -0.00010 -0.00005 0.00024 0.00001 -0.00014 -0.00010 -0.00010 0.00008 -0.00009 -0.00003 -0.00006 -0.00009 -0.00009 -0.00013 -0.00012 -0.00009 -0.00007 -0.00025 0.00018 0.00002 -0.00008 0.00005 0.00006 -0.00009 0.00003 0.00001 -0.00010 0.00010 -0.00008 0.00010 -0.00002 -0.00011 -0.00013 0.00022 0.00014 -0.00013 0.00011 0.00007 -0.00005 -0.00001 0.00004 0.00005 -0.00009 0.00004 0.00010 -0.00016 0.00000 0.00002 -0.00003 0.00017 0.00028 -0.00004 -0.00021 -0.00011 -0.00013 0.00054 0.00178 -0.00076 0.00048 0.00119 -0.00113 0.00253 0.00021 -0.00433 -0.00590 -0.00458 -0.00615 -0.00015 0.00028 0.00009 0.00052 -0.00010 -0.00045 -0.00035 -0.00069 -0.00400 -0.00131 -0.00263 0.00006 0.00026 0.00048 -0.00018 0.00005 -0.00035 -0.00025 -0.00058 -0.00048 0.00034 0.00039 0.00039 0.00057 0.00062 0.00062 0.00026 0.00039 0.00059 0.00073 0.00478 0.00234 0.00205 -0.00039 0.00010 -0.00003 0.00000 -0.00013 -0.00363 -0.00123 -0.00103 0.00137 -0.00056 0.00000 0.00014 0.00019 -0.00001 -0.00045 -0.00042 0.00002 0.00006 0.00015 -0.00053 0.00019 0.00024 0.00068 0.00008 -0.00011 0.00013 0.00006 -0.00027 0.00023 0.00018 0.00027 0.00027 0.00020 0.00066 0.00033 -0.00050 0.00016 -0.00035 0.00019 0.00011 -0.00017 0.00006 -0.00020 0.00034 -0.00016 0.00008 -0.00018 0.00009 0.00008 0.00007 -0.00010 -0.00008 0.00053 -0.00037 -0.00001 0.00001 0.00000 -0.00012 -0.00012 0.00024 -0.00050 0.00035 0.00015 0.00011 -0.00031 0.00019 -0.00002 -0.00009 0.00031 -0.00003 -0.00011 -0.00008 -0.00119 -0.00073 0.00476 0.00523 0.00139 0.00251 -0.00466 -0.00355 0.00390 0.00331 0.00367 0.00308 -0.00001 -0.00101 0.00021 -0.00079 0.00097 0.00223 0.00074 0.00200 -0.00021 0.00182 0.00031 0.00234 -0.00110 -0.00159 -0.00010 -0.00059 0.00105 0.00081 0.00154 0.00130 -0.00133 -0.00144 -0.00139 -0.00182 -0.00194 -0.00188 -0.00080 -0.00109 -0.00204 -0.00233 0.00105 0.00055 -0.00103 -0.00152 -0.00012 0.00018 0.00012 0.00042 -0.00148 -0.00099 -0.00273 -0.00224 -0.00036 0.00017 0.00002 0.00040 0.00004 -0.00034 -0.00041 0.00013 -0.00004 0.00009 -0.00029 0.00020 0.00010 0.00059 -0.00002 -0.00003 0.00005 0.00004 -0.00033 0.00014 0.00009 0.00015 0.00015 0.00011 0.00059 0.00009 -0.00031 0.00019 -0.00043 0.00024 0.00017 -0.00026 0.00008 -0.00019 0.00024 -0.00006 0.00000 -0.00008 0.00007 -0.00003 -0.00006 0.00012 0.00006 0.00039 -0.00027 0.00006 -0.00004 -0.00001 -0.00007 -0.00008 0.00015 -0.00046 0.00046 0.00000 0.00011 -0.00029 0.00016 0.00015 0.00020 0.00028 -0.00024 -0.00022 -0.00020 -0.00064 0.00105 0.00401 0.00570 0.00258 0.00137 -0.00213 -0.00334 -0.00043 -0.00258 -0.00091 -0.00306 -0.00016 -0.00072 0.00030 -0.00026 0.00086 0.00178 0.00040 0.00131 -0.00420 0.00052 -0.00231 0.00241 -0.00085 -0.00110 -0.00028 -0.00054 0.00070 0.00056 0.00095 0.00082 -0.00099 -0.00106 -0.00100 -0.00125 -0.00132 -0.00126 -0.00054 -0.00071 -0.00144 -0.00160 0.00583 0.00289 0.00103 -0.00191 -0.00002 0.00015 0.00012 0.00029 -0.00512 -0.00222 -0.00376 -0.00087 2.65411 2.63274 1.92364 2.77543 2.68949 2.69261 2.66587 2.67170 2.07223 2.68321 2.87210 2.66408 2.07337 2.71009 2.05802 2.66977 2.07193 2.07121 2.65133 2.05596 2.05726 2.08708 2.08651 2.09282 1.92632 2.17126 2.18255 2.09790 2.12445 2.06083 2.13983 1.85640 2.28692 2.12910 2.07576 2.07818 2.07205 2.10484 2.10598 2.10267 2.10346 2.07627 1.88945 2.18850 2.20457 2.09789 2.08927 2.09602 2.10379 2.08789 2.09136 1.87715 2.12448 2.28153 1.87542 2.21356 2.19416 1.94739 1.94498 1.93794 1.88553 1.87157 1.87298 3.14048 0.00577 -0.08157 3.06691 -0.00789 3.12863 -3.06840 0.06813 2.82863 -0.32172 -0.31672 2.81611 3.13927 -0.02077 0.00131 3.12445 3.13696 -0.04782 -0.00832 3.09008 -0.00144 3.10312 -3.13534 -0.03079 0.00411 3.11869 -3.11900 -0.00442 -0.00263 -3.14084 -3.11719 0.02779 0.60088 2.71028 -1.48592 -2.56825 -0.45885 1.62813 0.00992 3.13400 -3.08914 0.03494 -0.00329 3.12921 -3.10741 0.02509 -0.00432 -3.12836 3.13388 0.00983 0.00676 -3.12587 -3.12915 0.02141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000081 0.008075 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.936828e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 3 10 15 3 4 6 7 5 13 8 12 9 14 11 16 9 17 18 11 19 20 21 22 23 1.4047 1.3931 1.0179 1.4685 1.4232 1.425 1.4109 1.4137 1.0966 1.4198 1.52 1.4097 1.0971 1.4338 1.0891 1.4128 1.0964 1.096 1.4032 1.0879 1.0886 1.1044 1.1041 1.1074 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 3 3 10 3 3 4 1 1 2 2 2 5 4 4 8 2 2 9 3 3 11 5 5 9 6 6 8 1 1 11 7 7 10 5 5 5 21 21 22 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 12 12 12 10 15 15 4 6 6 2 7 7 5 13 13 8 12 12 9 14 14 11 16 16 9 17 17 8 18 18 11 19 19 10 20 20 21 22 23 22 23 23 110.336 124.3991 125.0687 120.1902 121.7464 118.0631 122.5939 106.379 131.0263 121.999 118.9189 119.0743 118.7195 120.6031 120.6594 120.4756 120.5227 118.9544 108.2541 125.3697 126.3282 120.1973 119.7086 120.0938 120.5427 119.6322 119.8177 107.5791 121.6979 130.7225 107.4475 126.8444 125.7071 111.5686 111.4276 111.0198 108.0468 107.2455 107.3253 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 15 15 3 3 15 15 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 13 13 4 4 12 12 4 4 4 8 8 8 2 2 14 14 3 3 16 16 5 5 17 17 1 1 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 2 7 2 7 11 19 11 19 1 7 1 7 5 13 5 13 9 14 9 14 11 16 11 16 8 12 8 12 9 17 9 17 21 22 23 21 22 23 8 18 8 18 10 20 10 20 6 18 6 18 7 20 7 179.9731 0.2706 -4.9032 175.3944 -0.6002 179.1787 -175.6841 4.0947 162.0935 -18.285 -18.095 161.5265 179.8759 -1.1489 0.0575 179.0327 179.6854 -2.842 -0.4992 176.9734 0.1586 177.7657 -179.5091 -1.9019 0.2841 178.7512 -178.6895 -0.2224 -0.1904 -179.9888 -178.6566 1.545 34.4849 155.3479 -85.0801 -147.0779 -26.2148 93.3571 0.5996 179.6054 -176.9123 2.0935 -0.5224 179.1248 -178.1004 1.5468 -0.2466 -179.2506 179.551 0.547 0.6802 -178.9721 -179.0715 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.515287 0.000000 1.405607 1.462185 0.000000 3.682521 1.403487 2.473509 0.000000 4.876493 2.432847 3.764036 1.402452 0.000000 3.053577 1.405520 2.493761 2.430912 2.809341 0.000000 2.263504 2.593346 1.400430 3.151997 4.523345 3.750720 0.000000 5.167248 2.803776 4.265880 2.426445 1.404397 2.426336 5.268430 0.000000 4.412150 2.423098 3.768114 2.796116 2.425602 1.396781 4.950895 1.396668 0.000000 1.398227 3.677419 2.280432 4.690193 6.001095 4.369528 2.279332 6.441512 5.745889 0.000000 2.258948 3.717997 2.281170 4.454943 5.838747 4.699166 1.422881 6.502227 6.019160 1.395836 0.000000 6.154322 3.800594 4.982021 2.509517 1.494544 4.303855 5.504316 2.515144 3.796284 7.170792 6.848667 0.000000 3.929038 2.159826 2.677675 1.088844 2.165043 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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|23 H 1S|2S 1.15916 0.83114 0.83249 0.72207 0.98600 1.03716 1.09373 0.13243 0.24699 0.36896 1.17432 0.81387 0.75802 0.39539 0.91424 0.93152 0.78099 -0.11280 -0.24278 0.19795 1.17431 0.81402 0.75521 0.36663 0.89155 0.85528 0.84998 -0.12463 0.01787 0.14984 1.17433 0.81390 0.74814 0.57724 0.92278 0.93244 0.78209 0.12615 0.25216 0.23964 1.17439 0.81400 0.76015 0.35476 0.92314 0.91296 0.75540 -0.19832 -0.16763 0.20034 1.17433 0.81402 0.74869 0.54190 0.93064 0.92136 0.78590 0.13844 0.13872 0.25210 1.17430 0.81418 0.74692 0.52157 0.89769 0.90046 0.85322 0.04883 0.20611 0.24894 1.17436 0.81406 0.75169 0.53503 0.93867 0.91337 0.78004 0.20883 0.06538 0.24170 1.17439 0.81410 0.75615 0.50344 0.92637 0.93658 0.75813 -0.02403 0.13014 0.23929 1.17435 0.81433 0.75701 0.44085 0.83546 0.89333 0.87414 0.09306 0.14776 0.22914 1.17434 0.81425 0.75198 0.47886 0.92238 0.88426 0.83304 0.10240 0.11444 0.20511 1.17416 0.81430 0.72449 0.72526 0.91567 0.90651 0.92804 0.21184 0.19506 0.23226 0.51870 0.22531 0.52103 0.23613 0.50229 0.18650 0.52207 0.21641 0.52029 0.24075 0.51999 0.25405 0.51964 0.22358 0.52149 0.22796 0.51239 0.26008 0.51311 0.26183 0.50992 0.25342 -0.5263 -1.0273 0.9821 1.5155 -63.2242 -62.1803 -74.3059 -4.0077 2.1510 -3.1421 3.3460 4.3898 -7.7358 -4.0077 2.1510 -3.1421 3.6604 -13.1525 4.6758 4.4962 -7.3308 8.3641 4.8306 -1.6458 -1.0711 -13.9307 -2331.3839 -586.8650 -147.2896 12.8763 31.0928 19.4922 -11.5902 -3.5464 -7.2604 -492.1658 -473.4087 -126.6515 -29.0118 4.8803 -6.8934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520298 0.000000 1.404686 1.468479 0.000000 3.785900 1.423195 2.506760 0.000000 4.985462 2.481224 3.816390 1.413732 0.000000 2.998841 1.425046 2.527712 2.442227 2.843345 0.000000 2.254250 2.620538 1.410935 3.135877 4.543139 3.864693 0.000000 5.222631 2.850417 4.318736 2.437964 1.419842 2.450981 5.342019 0.000000 4.399448 2.460809 3.814869 2.809842 2.455571 1.409669 5.064740 1.412793 0.000000 1.393093 3.694713 2.296512 4.784207 6.101807 4.360556 2.287189 6.504258 5.761709 0.000000 2.256201 3.751405 2.305186 4.498582 5.901515 4.779068 1.433808 6.582774 6.108386 1.403196 0.000000 6.317814 3.870312 5.053525 2.548919 1.520005 4.363177 5.504258 2.554879 3.851646 7.317216 6.915522 0.000000 4.079882 2.176559 2.709752 1.096600 2.169767 3.435276 2.821520 3.430194 3.906307 4.810703 4.227125 2.742844 0.000000 2.714450 2.196029 2.772122 3.445710 3.939460 1.097127 4.149141 3.435679 2.165249 4.066822 4.770579 5.459443 4.354770 0.000000 1.017932 2.800507 2.150571 4.170561 5.184365 2.791151 3.233834 5.157817 4.133753 2.146259 3.236433 6.606821 4.665893 2.218052 0.000000 3.307247 3.013466 2.226148 3.038434 4.384618 4.379035 1.089068 5.402826 5.395684 3.340363 2.256543 5.086859 2.405757 4.859226 4.253941 0.000000 6.296343 3.946805 5.415127 3.433407 2.181973 3.442921 6.419252 1.096396 2.179780 7.592696 7.675836 2.761416 4.337679 4.335629 6.175212 6.423905 0.000000 5.059834 3.450795 4.696694 3.905819 3.447180 2.171687 6.007852 2.176496 1.096015 6.442353 6.946132 4.729606 5.002313 2.482962 4.611323 6.413531 2.507547 0.000000 2.171839 4.651981 3.323598 5.812294 7.094193 5.132517 3.357388 7.394299 6.534276 1.087897 2.268102 8.348788 5.879785 4.656716 2.552028 4.386684 8.467540 7.103851 0.000000 3.307673 4.774836 3.358900 5.388284 6.799311 5.850364 2.261146 7.573485 7.163550 2.221954 1.088607 7.696373 4.963973 5.845910 4.254363 2.731867 8.659383 8.017474 2.749001 0.000000 6.460659 4.133273 5.102345 2.734035 2.182706 4.882748 5.275649 3.416864 4.598064 7.303132 6.702183 1.104359 2.538629 5.958365 6.903402 4.662694 3.734603 5.544599 8.372880 7.367799 0.000000 7.146442 4.638240 5.919757 3.434507 2.180710 4.882694 6.446854 2.702641 4.098551 8.211124 7.862187 1.104053 3.760398 5.952182 7.359705 6.040202 2.486932 4.798095 9.230508 8.663154 1.787173 0.000000 6.660576 4.340391 5.453377 3.047444 2.178148 4.860117 5.887683 3.111975 4.365068 7.634809 7.249202 1.107414 3.116588 5.943391 6.921341 5.495556 3.243505 5.212258 8.639718 8.011848 1.780764 1.781431 0.000000 2.3025635 0.5399388 0.4420901 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.16D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.647407056058 -479.715412345809 -0.068005289751 -479.830108941629 -0.114696595820 -479.608057748591 0.222051193038 -479.840459052258 -0.232401303667 -479.864630810877 -0.024171758619 -479.864709300744 -0.000078489868 -479.864712140772 -0.000002840028 -479.864713366875 -0.000001226103 -479.864761351061 -0.000047984186 -479.864761378054 -0.000000026994 -479.864761437374 -0.000000059320 -479.864761473060 -0.000000035686 -479.864761475594 -0.000000002534 -479.864761475633 -0.000000000039 -479.864761475652 -0.000000000018 -479.864761476 16 4.778341458819e+02 -2.361302386932e+03 7.802525737041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07049567e-01 -4.04156179e-01 3.86389984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008227085 0.019136304 -0.014079969 0.014989873 0.001720087 0.001297555 -0.000668227 -0.003428727 0.001803098 -0.003689190 0.001115983 -0.002151546 -0.002922607 0.005833906 -0.001840770 -0.000316596 -0.005781614 0.001766814 0.000954641 -0.005286062 0.007024449 -0.004300347 -0.000868966 -0.000214603 -0.002555997 -0.011899091 -0.000315379 -0.005275066 -0.000730248 -0.001084430 -0.000540128 -0.003476375 0.002416184 -0.007404349 0.009175158 0.001677065 0.001787310 0.004095723 0.001291179 0.004624016 -0.004547276 -0.001924629 -0.004817123 -0.012686978 0.008204864 -0.006522244 0.008948333 -0.007226851 -0.006111509 -0.000129660 -0.000272960 -0.001583374 -0.004333636 -0.001041603 0.007735584 -0.006247420 0.004924580 0.011151336 0.006326103 -0.002726682 0.002445190 0.003339944 -0.000870480 -0.003747177 -0.002079828 -0.001236140 -0.001461102 0.001804340 0.004580253 0.019136304 0.005807196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.869253142624 -479.869897779071 -0.000644636447 -479.869897281537 0.000000497534 -479.869899142882 -0.000001861345 -479.869912207028 -0.000013064146 -479.869912231836 -0.000000024808 -479.869912336059 -0.000000104224 -479.869912383808 -0.000000047748 -479.869912390329 -0.000000006522 -479.869912390412 -0.000000000083 -479.869912390435 -0.000000000023 -479.869912390436 -0.000000000001 -479.869912390 12 4.773434239031e+02 -2.349855044656e+03 7.747787776071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.041423 -9.928965 -9.923013 -9.918560 -9.912644 -9.903648 -9.902585 -9.897387 -9.896927 -9.889705 -9.887520 -9.885554 -0.892586 -0.776390 -0.706807 -0.702773 -0.684530 -0.637529 -0.615723 -0.551613 -0.537842 -0.529173 -0.504264 -0.474165 -0.440079 -0.410979 -0.397216 -0.384741 -0.372586 -0.371080 -0.363269 -0.357768 -0.347575 -0.335513 -0.330128 -0.310609 -0.302219 -0.293510 -0.238053 -0.216506 -0.212403 -0.170862 -0.049190 -0.033123 0.017136 0.045293 0.051634 0.095801 0.101193 0.111407 0.117867 0.130181 0.137524 0.139690 0.148288 0.165453 0.166062 0.174644 0.181768 0.187207 0.193102 0.215372 0.218446 0.242034 0.246982 0.252115 0.262369 0.278319 0.283604 0.300644 0.303513 0.306123 0.324879 0.332218 0.345056 0.351968 0.356864 0.361447 0.373192 0.377102 0.389175 0.394885 0.400230 0.408052 0.414909 0.422134 0.425270 0.437426 0.457859 0.463189 0.480887 0.497217 0.510972 0.514199 0.551059 0.570782 0.589273 0.596429 0.609690 0.634048 0.646937 0.656787 0.679488 0.732801 0.761713 0.791538 0.819998 0.834546 0.892668 0.897991 0.904511 0.944181 0.952275 0.979263 0.983118 1.048388 1.062460 1.081688 1.086708 1.109902 1.143374 1.167222 1.171193 1.239963 1.258426 1.279436 1.311464 1.373625 1.448334 1.465645 22.288836 22.465105 22.508866 22.554790 22.591520 22.629927 22.648111 22.706552 22.711683 22.747642 22.795472 31.487950 22.045305 15.955414 15.957192 15.954511 15.956255 15.955663 15.954958 15.955166 15.953642 15.956055 15.956294 15.955253 1.832992 1.493108 1.575447 1.637077 1.574900 1.677006 1.495585 1.526272 1.456976 1.385201 1.501908 1.282522 1.192734 1.279909 1.439400 1.344379 1.275761 0.998589 1.168961 1.241675 1.276032 1.290710 1.320839 1.030705 1.478857 1.410547 1.145413 1.203371 1.311473 1.267652 1.462987 1.372999 1.609096 1.453461 1.319540 1.141278 1.040037 1.620648 1.287506 1.202374 1.069343 1.127227 1.169100 1.221456 1.209130 1.101836 1.090982 1.329453 1.271287 1.135932 1.152093 1.297708 1.259066 1.367763 1.945429 1.144218 1.317839 1.494858 1.380324 1.248343 1.384490 1.348295 1.678161 1.596102 2.001422 1.878410 1.445079 1.633527 1.689750 1.888680 1.572695 1.929805 1.961234 1.881147 1.984949 2.277315 1.854192 2.062958 2.076111 1.639461 1.747810 1.953918 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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|23 H 1S|2S 1.15917 0.83113 0.83109 0.72970 0.98420 1.00960 1.11847 0.12840 0.19704 0.42792 1.17435 0.81389 0.75630 0.42546 0.90537 0.92582 0.77453 -0.10595 -0.27556 0.20825 1.17432 0.81404 0.75583 0.35935 0.88345 0.84828 0.85815 -0.12579 -0.04055 0.20818 1.17435 0.81393 0.74579 0.59447 0.91573 0.92746 0.77903 0.11025 0.23115 0.24889 1.17443 0.81401 0.75795 0.38775 0.91368 0.90660 0.74883 -0.19602 -0.16636 0.20957 1.17435 0.81407 0.74665 0.54908 0.92181 0.91286 0.78643 0.13008 0.10320 0.26658 1.17432 0.81420 0.74551 0.53651 0.89300 0.91751 0.82357 0.04128 0.17905 0.26482 1.17439 0.81409 0.75100 0.54771 0.93112 0.90744 0.77387 0.20263 0.05511 0.25527 1.17442 0.81413 0.75495 0.52096 0.91719 0.93502 0.75224 -0.01323 0.12809 0.24622 1.17437 0.81432 0.75746 0.44913 0.83411 0.90870 0.84945 0.08710 0.11700 0.25501 1.17436 0.81425 0.75022 0.49780 0.91514 0.89434 0.81446 0.09407 0.06410 0.25705 1.17420 0.81432 0.72330 0.73388 0.90823 0.89779 0.92460 0.21024 0.19588 0.23327 0.51681 0.24931 0.51855 0.27563 0.49561 0.19243 0.51489 0.24473 0.51624 0.25181 0.51677 0.26183 0.51303 0.23715 0.51361 0.24429 0.51002 0.26423 0.51046 0.26670 0.50712 0.25723 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 N C C C C C C C C C C C H H H H H H H H H H H -0.416707 0.397536 0.264728 -0.541039 0.449556 -0.405124 -0.389747 -0.412630 -0.229977 -0.246660 -0.275790 -0.815693 0.233873 0.205820 0.311954 0.240380 0.231945 0.221397 0.249828 0.242099 0.225758 0.222835 0.235657 0.00000 -9.03231362e-02 -4.57853727e-01 2.21709465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2296 -1.1637 0.5635 1.3132 -62.2390 -60.2896 -77.0284 -5.0154 1.1727 -2.1397 4.2800 6.2294 -10.5094 -5.0154 1.1727 -2.1397 7.2180 -14.4428 0.0576 8.8306 -10.4097 4.4351 0.0294 -0.4782 -0.8721 -8.7892 -2375.4202 -620.8415 -106.9261 4.2685 21.5870 22.6415 -6.0990 -0.5559 6.3613 -493.8881 -497.4826 -137.9055 -16.5259 4.0473 -4.9068 0 -479.8699124 4.046E-9 1.637E-4 3.1821059,4.6313884,-7.8134943,-3.7288006,0.8719059,-1.5908415 C01[X(C11H11N1)] -0.0903231 -0.4578537 0.2217095 @ -0.000175226 0.000518326 0.000181932 -0.000196940 -0.000073672 0.000104026 0.000232931 0.000026694 0.000323625 0.000033839 0.000001673 -0.000077061 -0.000123235 0.000111687 -0.000019733 0.000116061 0.000128804 -0.000053021 -0.000347027 -0.000319287 -0.000646260 0.000116877 -0.000056828 0.000026298 -0.000145223 -0.000013175 0.000036293 0.000093771 -0.000028780 -0.000340030 0.000200497 -0.000154549 0.000499625 0.000102686 -0.000097828 0.000044046 0.000000417 0.000026231 0.000018854 0.000087763 -0.000038270 0.000039799 -0.000018579 -0.000120783 -0.000150272 0.000013616 0.000034269 0.000001541 -0.000055097 -0.000003809 -0.000023610 0.000009550 -0.000019481 -0.000039511 0.000072411 -0.000056886 -0.000026381 0.000038188 0.000085626 0.000087147 0.000031802 0.000053478 -0.000001387 -0.000060088 -0.000017579 -0.000024823 -0.000028994 0.000014137 0.000038903 146.12439999999998 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000272423 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5511.inp" -scrdir="/scratch/" chk=000272423-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 000272423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000666 0.000167 0.146259 0.036069 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.232256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.8629268348 142 332 142 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 146.12439999999998 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520297 0.000000 1.404686 1.468478 0.000000 3.785900 1.423195 2.506760 0.000000 4.985462 2.481225 3.816390 1.413733 0.000000 2.998840 1.425046 2.527712 2.442227 2.843346 0.000000 2.254250 2.620538 1.410935 3.135877 4.543139 3.864693 0.000000 5.222630 2.850417 4.318736 2.437965 1.419842 2.450981 5.342019 0.000000 4.399447 2.460809 3.814869 2.809843 2.455571 1.409670 5.064740 1.412793 0.000000 1.393094 3.694712 2.296512 4.784207 6.101808 4.360556 2.287188 6.504258 5.761709 0.000000 2.256202 3.751405 2.305186 4.498581 5.901515 4.779067 1.433807 6.582774 6.108386 1.403196 0.000000 6.317813 3.870313 5.053524 2.548920 1.520004 4.363178 5.504258 2.554879 3.851646 7.317216 6.915521 0.000000 4.079882 2.176560 2.709752 1.096600 2.169767 3.435276 2.821520 3.430194 3.906307 4.810703 4.227125 2.742844 0.000000 2.714449 2.196028 2.772122 3.445711 3.939461 1.097127 4.149140 3.435679 2.165249 4.066821 4.770578 5.459443 4.354770 0.000000 1.017932 2.800507 2.150572 4.170561 5.184367 2.791151 3.233834 5.157817 4.133754 2.146259 3.236433 6.606821 4.665894 2.218052 0.000000 3.307247 3.013466 2.226147 3.038433 4.384618 4.379034 1.089068 5.402825 5.395684 3.340362 2.256542 5.086858 2.405756 4.859225 4.253941 0.000000 6.296343 3.946805 5.415127 3.433408 2.181973 3.442922 6.419252 1.096396 2.179780 7.592696 7.675837 2.761416 4.337679 4.335630 6.175213 6.423905 0.000000 5.059833 3.450795 4.696694 3.905819 3.447180 2.171687 6.007852 2.176496 1.096015 6.442353 6.946133 4.729607 5.002313 2.482963 4.611324 6.413530 2.507548 0.000000 2.171839 4.651980 3.323598 5.812293 7.094193 5.132517 3.357387 7.394298 6.534276 1.087897 2.268102 8.348788 5.879785 4.656715 2.552027 4.386684 8.467540 7.103851 0.000000 3.307673 4.774836 3.358900 5.388284 6.799311 5.850364 2.261146 7.573484 7.163550 2.221954 1.088606 7.696373 4.963973 5.845909 4.254362 2.731867 8.659383 8.017474 2.749001 0.000000 6.460659 4.133274 5.102344 2.734035 2.182705 4.882748 5.275649 3.416863 4.598063 7.303132 6.702183 1.104359 2.538628 5.958365 6.903402 4.662694 3.734603 5.544599 8.372879 7.367799 0.000000 7.146442 4.638241 5.919757 3.434508 2.180710 4.882695 6.446855 2.702641 4.098551 8.211124 7.862187 1.104053 3.760398 5.952183 7.359706 6.040202 2.486932 4.798096 9.230508 8.663154 1.787173 0.000000 6.660576 4.340392 5.453377 3.047445 2.178148 4.860117 5.887684 3.111974 4.365068 7.634809 7.249201 1.107414 3.116588 5.943391 6.921341 5.495556 3.243504 5.212258 8.639718 8.011848 1.780764 1.781430 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:12,9,11,8,6,7,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s5;s6s8;s1;s7s10;s5;s4;s6;s1;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3025633 0.5399388 0.4420901 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.16D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.665445200613 -479.727784318135 -0.062339117522 -479.836474803275 -0.108690485141 -479.616554022866 0.219920780409 -479.845701805115 -0.229147782250 -479.869858859938 -0.024157054823 -479.869934486065 -0.000075626127 -479.869936892562 -0.000002406497 -479.869922548502 0.000014344060 -479.869922449830 0.000000098672 -479.869922696853 -0.000000247023 -479.869922715756 -0.000000018903 -479.869922720043 -0.000000004287 -479.869922720220 -0.000000000177 -479.869922720230 -0.000000000010 -479.869922720247 -0.000000000017 -479.869922720 16 4.773433262710e+02 -2.349854822488e+03 7.747786466618e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 5.42D+02 1.97D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 7.30D+01 1.88D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 4.15D-01 9.93D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.06D-04 1.15D-03. 43 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 1.12D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 1.25D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 4.36D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.512 6.568 128.454 -0.843 2.131 57.036 381.892 18.761 268.159 -3.111 7.179 86.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.100S 2018-03-14T15:39:43.000+01:00 -14.04142 -9.92897 -9.92301 -9.91856 -9.91265 -9.90365 -9.90259 -9.89739 -9.89693 -9.88971 -9.88752 -9.88556 -0.89259 -0.77639 -0.70681 -0.70277 -0.68453 -0.63753 -0.61572 -0.55161 -0.53784 -0.52917 -0.50427 -0.47417 -0.44008 -0.41098 -0.39722 -0.38474 -0.37259 -0.37108 -0.36327 -0.35777 -0.34758 -0.33551 -0.33013 -0.31061 -0.30222 -0.29351 -0.23805 -0.21651 -0.21240 -0.17086 -0.04919 -0.03312 0.01714 0.04529 0.05163 0.09579 0.10119 0.11141 0.11787 0.13018 0.13752 0.13969 0.14829 0.16545 0.16606 0.17464 0.18177 0.18721 0.19310 0.21537 0.21844 0.24203 0.24698 0.25211 0.26236 0.27831 0.28359 0.30063 0.30350 0.30612 0.32487 0.33221 0.34505 0.35197 0.35685 0.36144 0.37320 0.37710 0.38917 0.39489 0.40022 0.40804 0.41491 0.42212 0.42524 0.43744 0.45786 0.46317 0.48087 0.49722 0.51098 0.51420 0.55106 0.57078 0.58926 0.59643 0.60969 0.63405 0.64694 0.65679 0.67948 0.73280 0.76171 0.79155 0.82000 0.83455 0.89267 0.89799 0.90451 0.94418 0.95228 0.97927 0.98311 1.04839 1.06246 1.08169 1.08671 1.10990 1.14337 1.16723 1.17119 1.23996 1.25842 1.27943 1.31147 1.37363 1.44833 1.46564 22.28883 22.46510 22.50886 22.55479 22.59152 22.62992 22.64811 22.70655 22.71168 22.74764 22.79547 31.48795 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 N C C C C C C C C C C C H H H H H H H H H H H -0.416717 0.397512 0.264736 -0.540985 0.449540 -0.405167 -0.389746 -0.412625 -0.229958 -0.246649 -0.275775 -0.815703 0.233862 0.205833 0.311955 0.240386 0.231946 0.221391 0.249808 0.242093 0.225762 0.222840 0.235660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.104761 0.397512 0.264736 -0.307123 0.449540 -0.199334 -0.149360 -0.180678 -0.008567 0.003159 -0.033682 -0.131442 0.00000 7.42966750e-02 4.65030259e-01 2.12516218e-01 2.04511759e+02 6.56777321e+00 1.28454180e+02 -8.43024543e-01 2.13066895e+00 5.70360360e+01 -8.8687 -0.0007 -0.0003 -0.0002 3.1693 10.7247 13.8242 46.4344 102.3450 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 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 12.9140 46.2717 102.3418 128.8512 205.6778 269.2183 299.9555 349.7678 433.3021 446.8786 517.8230 550.3871 581.7465 609.5604 666.4060 670.2262 698.3538 712.9755 784.3684 803.9404 823.4514 869.9151 874.5261 882.5673 905.2958 930.9145 973.2396 985.2183 993.6256 1041.6397 1047.1350 1058.3307 1098.4032 1117.4774 1131.1960 1186.8918 1209.3567 1258.8627 1307.0290 1316.8909 1370.4906 1393.2463 1396.2390 1408.3440 1437.9423 1452.8925 1473.2582 1474.5438 1486.1615 1564.7286 1595.2796 1619.4701 2975.7492 3057.4204 3085.4728 3113.2069 3126.6450 3128.8735 3152.0312 3207.3706 3221.7626 3243.9609 3605.8133 1.0162 3.4079 4.3697 3.8637 2.9893 4.2775 3.5243 4.9488 3.0468 3.2591 4.9600 3.7956 1.4675 2.1046 4.9775 3.8259 1.7913 1.2683 1.3797 1.6086 4.9102 1.3941 4.8421 1.3430 1.4932 2.9376 1.3813 4.1946 1.6104 1.3736 1.5702 1.5616 1.7488 2.4028 1.3100 1.1184 2.2977 1.5464 1.3246 3.0758 4.6175 2.9304 1.2877 3.1597 2.6274 3.8481 1.2074 1.2227 2.1429 4.2987 5.5999 6.0281 1.0384 1.0953 1.0998 1.0858 1.0908 1.0911 1.0992 1.0905 1.0967 1.1082 1.0806 0.0001 0.0043 0.0270 0.0378 0.0745 0.1827 0.1868 0.3567 0.3370 0.3835 0.7836 0.6774 0.2926 0.4607 1.3024 1.0126 0.5147 0.3799 0.5001 0.6126 1.9617 0.6216 2.1819 0.6163 0.7210 1.4999 0.7709 2.3989 0.9367 0.8781 1.0144 1.0305 1.2431 1.7678 0.9876 0.9283 1.9800 1.4439 1.3332 3.1427 5.1099 3.3514 1.4791 3.6925 3.2009 4.7859 1.5441 1.5663 2.7886 6.2011 8.3966 9.3149 5.4174 6.0326 6.1686 6.2004 6.2828 6.2934 6.4343 6.6095 6.7071 6.8709 8.2781 0.4196 2.2783 1.3547 0.8309 1.9983 0.4406 0.2884 0.0638 2.4909 4.3766 1.5708 5.8038 61.8572 2.3159 2.9837 1.6450 7.7665 131.4782 95.8286 4.2241 8.1980 0.3111 6.2510 1.5998 10.2723 5.7615 0.2217 1.0860 1.6360 31.3553 17.6647 22.1199 13.1028 15.2916 24.9917 4.3232 1.2060 5.2747 0.3851 8.8123 1.4867 5.7363 9.4459 7.6714 5.0703 1.9482 17.0355 10.4567 64.1636 0.2861 15.2080 85.4036 36.4164 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