Gaussian 09 GINC-KIMIK2035 CBGUSER 000103815 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8506.inp" -scrdir="/scratch/" chk=000103815.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 3 4 5 6 15 5 7 9 6 8 10 11 12 13 14 16 17 18 19 20 21 1.8276 1.8286 1.4626 1.4631 1.0191 1.5338 1.5279 1.0963 1.5325 1.5268 1.0959 1.0969 1.0981 1.0979 1.097 1.0957 1.0942 1.0958 1.0958 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 11 2 2 2 4 4 13 3 3 3 16 16 17 4 4 4 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 6 15 15 5 7 9 7 9 9 6 8 10 8 10 10 3 11 12 11 12 12 4 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 99.2535 111.8073 109.6901 109.4315 110.7653 110.5203 106.3719 113.2939 107.9636 107.6017 110.9158 108.5524 108.2382 110.7711 110.0944 108.1827 114.7869 107.7035 109.5475 108.7702 110.1872 105.3921 113.3758 110.0001 107.3196 111.2745 108.8125 105.6826 110.1617 112.9646 110.984 107.3989 107.1791 107.915 110.3153 111.9191 111.385 107.4735 107.211 108.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 6 6 6 15 15 15 5 5 5 15 15 15 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 7 9 6 8 10 3 11 12 3 11 12 4 13 14 4 13 14 2 11 12 2 11 12 2 11 12 16 17 18 16 17 18 16 17 18 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 21 -49.2405 77.1648 -166.3165 50.6905 172.61 -70.1864 -64.2373 174.4674 60.3257 57.3475 -63.9479 -178.0895 64.9253 -60.3827 -174.8906 -56.8085 177.8835 63.3756 59.546 -179.7435 -64.6793 -65.3026 55.4079 170.4721 175.6393 -63.6502 51.414 177.884 -62.0137 59.3412 -57.1352 62.9672 -175.678 62.1309 -177.7668 -56.4119 -61.6938 62.9277 178.9739 177.6924 -57.686 58.3601 58.0801 -177.2983 -61.2522 178.3149 -62.0747 59.3796 -59.6773 59.9331 -178.6126 61.0757 -179.3138 -57.8596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 3023 LenP2D= 10592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.28D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00411 0.00546 0.00653 0.00770 0.01946 0.03119 0.03728 0.04181 0.04337 0.04564 0.05143 0.05515 0.05538 0.05574 0.05632 0.05660 0.06156 0.06969 0.07925 0.08697 0.09520 0.09901 0.09940 0.12544 0.13746 0.14538 0.15783 0.15986 0.16004 0.16020 0.16034 0.16156 0.17671 0.18742 0.19441 0.21282 0.23695 0.27671 0.29216 0.29722 0.30001 0.32463 0.33921 0.33997 0.34041 0.34109 0.34115 0.34138 0.34144 0.34159 0.34162 0.34329 0.34564 0.35864 0.36924 0.44620 RFO step: Lambda=-6.42252041D-07. 1 2 3 0.00087871 0.00000103 0.00000000 0.00000544 0.00000533 0.00000533 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.62289 3.62029 2.78910 2.79052 1.94187 2.93728 2.90755 2.09101 2.92682 2.90298 2.09159 2.09464 2.09086 2.09406 2.09573 2.09456 2.08952 2.08405 2.09189 2.08893 2.08710 1.73092 2.01312 1.97127 1.96855 1.90728 1.94857 1.79041 1.98651 1.90181 1.91872 1.91572 1.87260 1.86198 1.96616 1.91995 1.92396 2.02250 1.88581 1.88236 1.89775 1.89271 1.87795 2.01965 1.88794 1.88906 1.88974 1.89883 1.87363 1.92732 1.94757 1.93638 1.88202 1.89089 1.87749 1.92160 1.93397 1.94575 1.88785 1.88599 1.88691 -0.87576 1.33741 -2.89200 0.87767 3.01947 -1.20197 -1.07244 3.07717 1.05186 1.22709 -0.90648 -2.93178 1.06683 -1.05598 -3.08082 -1.23399 2.92639 0.90154 1.02269 -3.13327 -1.09609 -1.16875 0.95848 2.99565 2.96631 -1.18965 0.84752 3.06576 -1.12444 0.96895 -1.04806 1.04493 3.13832 1.09081 -3.09939 -1.00600 -1.01784 1.10400 3.13501 -3.10324 -0.98140 1.04960 1.02583 -3.13551 -1.10451 3.11095 -1.08449 1.01796 -1.06200 1.02574 3.12820 1.08988 -3.10557 -1.00311 -0.00023 -0.00018 -0.00002 -0.00002 0.00000 0.00014 0.00017 0.00005 0.00014 0.00007 0.00007 0.00001 0.00008 0.00004 0.00004 0.00003 0.00005 0.00004 0.00004 0.00003 0.00004 0.00006 -0.00002 0.00004 0.00000 0.00002 0.00005 0.00000 -0.00009 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00003 0.00005 0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00105 -0.00100 -0.00074 -0.00065 -0.00024 0.00024 0.00022 0.00004 0.00026 0.00001 0.00005 0.00015 0.00013 0.00007 0.00013 0.00015 0.00003 0.00006 0.00006 0.00006 0.00006 0.00003 0.00024 0.00067 0.00070 0.00014 0.00006 0.00073 -0.00024 -0.00001 -0.00059 0.00015 0.00023 0.00050 0.00000 -0.00036 -0.00048 -0.00035 0.00060 0.00045 0.00011 0.00001 -0.00088 -0.00047 0.00049 0.00050 0.00004 0.00014 -0.00075 0.00022 0.00041 -0.00007 -0.00025 -0.00044 0.00010 -0.00013 0.00034 0.00023 -0.00016 -0.00027 -0.00004 0.00008 -0.00008 -0.00033 0.00001 0.00025 0.00007 -0.00036 -0.00073 -0.00025 0.00170 0.00133 0.00182 0.00040 0.00029 0.00065 -0.00165 -0.00176 -0.00140 -0.00009 0.00054 -0.00044 -0.00010 0.00053 -0.00044 0.00083 0.00146 0.00049 -0.00039 -0.00029 0.00006 -0.00034 -0.00024 0.00011 -0.00096 -0.00086 -0.00051 -0.00002 0.00032 -0.00047 -0.00042 -0.00007 -0.00086 0.00046 0.00080 0.00001 0.00036 0.00029 0.00063 0.00070 0.00064 0.00098 -0.00011 -0.00017 0.00016 -0.00054 -0.00029 0.00003 0.00000 -0.00006 0.00025 0.00032 0.00008 0.00033 0.00016 0.00011 -0.00010 0.00015 0.00008 0.00000 -0.00005 0.00006 0.00005 0.00004 -0.00001 0.00004 0.00010 0.00041 0.00067 0.00039 -0.00025 0.00031 0.00010 -0.00050 0.00004 0.00035 0.00001 0.00019 0.00042 -0.00007 -0.00057 0.00007 -0.00022 0.00024 0.00024 -0.00042 -0.00027 0.00049 0.00018 -0.00040 0.00040 -0.00048 -0.00016 0.00051 -0.00025 -0.00027 0.00004 0.00028 0.00032 -0.00010 0.00002 -0.00024 -0.00009 0.00015 0.00021 -0.00003 -0.00088 -0.00149 -0.00088 0.00022 0.00026 0.00065 0.00032 0.00083 0.00001 0.00199 0.00250 0.00168 -0.00107 -0.00025 -0.00085 -0.00287 -0.00205 -0.00265 0.00053 0.00036 0.00057 0.00068 0.00052 0.00072 0.00054 0.00038 0.00059 0.00068 0.00070 0.00042 0.00021 0.00022 -0.00005 0.00018 0.00019 -0.00009 0.00088 0.00011 0.00037 0.00068 -0.00009 0.00016 0.00106 0.00029 0.00054 0.00012 0.00017 -0.00010 0.00022 0.00026 0.00000 -0.00052 -0.00047 -0.00074 -0.00159 -0.00129 -0.00072 -0.00065 -0.00030 0.00050 0.00055 0.00012 0.00059 0.00017 0.00016 0.00005 0.00028 0.00015 0.00013 0.00010 0.00010 0.00011 0.00010 0.00006 0.00010 0.00013 0.00066 0.00138 0.00112 -0.00010 0.00036 0.00083 -0.00074 0.00003 -0.00023 0.00016 0.00043 0.00091 -0.00007 -0.00092 -0.00040 -0.00058 0.00085 0.00069 -0.00031 -0.00026 -0.00039 -0.00029 0.00009 0.00090 -0.00044 -0.00002 -0.00024 -0.00003 0.00013 -0.00003 0.00004 -0.00012 0.00000 -0.00011 0.00010 0.00014 -0.00001 -0.00006 -0.00007 -0.00080 -0.00157 -0.00121 0.00023 0.00051 0.00072 -0.00004 0.00010 -0.00024 0.00369 0.00383 0.00349 -0.00067 0.00003 -0.00020 -0.00452 -0.00381 -0.00404 0.00043 0.00090 0.00013 0.00058 0.00105 0.00028 0.00137 0.00184 0.00107 0.00029 0.00041 0.00048 -0.00013 -0.00001 0.00006 -0.00079 -0.00067 -0.00060 0.00087 0.00044 -0.00010 0.00027 -0.00016 -0.00070 0.00153 0.00110 0.00056 0.00048 0.00046 0.00053 0.00092 0.00090 0.00097 -0.00063 -0.00065 -0.00058 3.62131 3.61900 2.78839 2.78987 1.94157 2.93777 2.90810 2.09113 2.92741 2.90315 2.09175 2.09469 2.09114 2.09421 2.09586 2.09466 2.08962 2.08417 2.09199 2.08899 2.08720 1.73105 2.01378 1.97265 1.96967 1.90718 1.94894 1.79124 1.98576 1.90185 1.91849 1.91588 1.87303 1.86289 1.96609 1.91903 1.92356 2.02192 1.88666 1.88304 1.89745 1.89245 1.87756 2.01936 1.88803 1.88996 1.88930 1.89881 1.87338 1.92729 1.94770 1.93635 1.88206 1.89077 1.87749 1.92149 1.93407 1.94589 1.88785 1.88594 1.88684 -0.87656 1.33583 -2.89321 0.87791 3.01998 -1.20124 -1.07248 3.07728 1.05163 1.23078 -0.90265 -2.92829 1.06615 -1.05594 -3.08102 -1.23851 2.92258 0.89750 1.02312 -3.13237 -1.09597 -1.16817 0.95953 2.99593 2.96768 -1.18780 0.84860 3.06605 -1.12403 0.96943 -1.04818 1.04492 3.13837 1.09002 -3.10006 -1.00660 -1.01697 1.10444 3.13491 -3.10298 -0.98156 1.04890 1.02736 -3.13441 -1.10395 3.11143 -1.08403 1.01849 -1.06108 1.02665 3.12917 1.08925 -3.10621 -1.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000047 0.004520 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130512e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 3 4 5 6 15 5 7 9 6 8 10 11 12 13 14 16 17 18 19 20 21 1.9172 1.9158 1.4759 1.4767 1.0276 1.5543 1.5386 1.1065 1.5488 1.5362 1.1068 1.1084 1.1064 1.1081 1.109 1.1084 1.1057 1.1028 1.107 1.1054 1.1044 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 11 2 2 2 4 4 13 3 3 3 16 16 17 4 4 4 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 6 15 15 5 7 9 7 9 9 6 8 10 8 10 10 3 11 12 11 12 12 4 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 99.1744 115.3435 112.9453 112.7895 109.279 111.6451 102.5827 113.8184 108.9658 109.9348 109.7625 107.2922 106.6837 112.6527 110.0052 110.235 115.8807 108.049 107.8511 108.7332 108.4441 107.5987 115.7175 108.171 108.235 108.2743 108.7949 107.3509 110.427 111.5873 110.9465 107.8318 108.3399 107.5725 110.0997 110.8083 111.4832 108.1661 108.0595 108.1119 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 6 6 6 15 15 15 5 5 5 15 15 15 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 7 9 6 8 10 3 11 12 3 11 12 4 13 14 4 13 14 2 11 12 2 11 12 2 11 12 16 17 18 16 17 18 16 17 18 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 -50.1774 76.6277 -165.6996 50.287 173.0028 -68.8676 -61.4464 176.309 60.2674 70.3073 -51.9373 -167.9789 61.1246 -60.503 -176.5182 -70.7027 167.6697 51.6545 58.5957 -179.5229 -62.8016 -66.9644 54.917 171.6383 169.9569 -68.1617 48.5596 175.655 -64.4255 55.5165 -60.0493 59.8703 179.8122 62.4987 -177.5818 -57.6398 -58.3178 63.2546 179.6226 -177.8027 -56.2303 60.1378 58.776 -179.6516 -63.2836 178.2443 -62.1369 58.325 -60.848 58.7707 179.2326 62.4454 -177.9358 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 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-0.15962 0.82765 0.72876 0.18741 -1.09123 -0.18204 -0.07409 -0.36897 -0.09544 0.28797 -0.18784 2.19487 0.24081 0.99287 -0.58579 0.20153 -0.88311 -0.16519 0.31622 0.13124 -0.02572 -0.04972 0.00923 0.06449 0.01614 -0.07969 0.05877 0.03533 0.04001 -0.09758 0.04101 -0.03177 0.00350 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74101 1.22740 0.97711 1.00867 1.06285 0.86767 1.79015 1.80215 1.80515 0.21222 0.21078 0.21021 0.59492 0.74299 0.78284 0.30046 0.69905 0.73953 1.15936 0.83094 0.84354 0.71817 0.90622 1.20683 0.94015 0.04496 0.47237 0.08485 1.17432 0.81411 0.71490 0.69960 0.83684 0.88804 0.90235 0.14511 0.10418 0.17020 1.17431 0.81411 0.71658 0.68249 0.86498 0.86579 0.89758 0.10228 0.09919 0.20202 1.17429 0.81422 0.73058 0.60396 0.89636 0.85262 0.90133 0.18590 0.09178 0.19361 1.17430 0.81420 0.73183 0.59751 0.82122 0.87447 0.95273 0.07525 0.10820 0.26791 1.17423 0.81433 0.72581 0.65771 0.91246 0.92938 0.87793 0.19485 0.24004 0.12826 1.17421 0.81431 0.72381 0.68685 0.86043 0.93177 0.93234 0.11725 0.22120 0.22270 0.51598 0.22304 0.51827 0.22328 0.51994 0.25199 0.51698 0.24066 0.51534 0.25322 0.52016 0.25030 0.51406 0.23759 0.51443 0.26901 0.51634 0.27137 0.51185 0.24193 0.51315 0.27164 0.51155 0.25822 0.51233 0.25366 -0.3206 -0.0296 1.2311 1.2725 -52.5704 -66.3475 -56.7633 -2.5030 1.4290 1.0633 5.9900 -7.7871 1.7971 -2.5030 1.4290 1.0633 -8.6081 -17.0246 11.9303 -0.0442 -9.1073 1.7425 -3.7975 -14.9495 4.5332 1.7684 -852.0932 -561.7968 -219.7637 -0.3934 12.0654 -19.1824 16.2623 11.2528 11.9501 -220.5050 -178.0501 -118.1082 0.5668 6.4295 -2.8050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248319 0.000000 1.917153 2.568479 0.000000 1.915773 2.562084 2.918364 0.000000 2.838871 1.475931 1.554340 3.108057 0.000000 2.841744 1.476681 3.117222 1.548804 2.494951 0.000000 2.866855 3.199033 1.538609 3.486523 2.591308 3.884219 0.000000 2.789201 3.909542 4.291404 1.536189 4.505060 2.567369 4.911379 0.000000 2.413321 3.484156 1.106515 3.843317 2.181352 4.045111 2.180052 5.075500 0.000000 2.472394 2.830714 3.115571 1.106821 3.469777 2.190149 3.158366 2.181992 4.137053 0.000000 3.826776 2.102557 2.179737 4.119839 1.108434 3.421759 2.791786 5.564409 2.555852 4.316641 0.000000 3.013041 2.098514 2.174484 3.464268 1.106437 2.735836 3.519325 4.631090 2.422521 4.102259 1.787298 0.000000 3.020337 2.104553 3.481581 2.168659 2.743537 1.108130 4.567763 2.765582 4.195512 3.090773 3.713459 2.517011 0.000000 3.828936 2.106037 4.128631 2.176118 3.423871 1.109013 4.678209 2.805119 5.106419 2.534214 4.203048 3.708600 1.786295 0.000000 3.756322 1.027591 2.913299 2.908100 2.101632 2.100492 3.020982 4.306513 3.912006 2.774755 2.388451 2.977161 2.980708 2.388504 0.000000 3.856957 3.587175 2.187752 4.449451 2.853890 4.580566 1.108393 5.927571 2.542755 4.118653 2.602197 3.806299 5.241251 5.327967 3.299654 0.000000 3.112377 2.928804 2.200413 3.094603 2.869208 3.504306 1.105727 4.517961 3.109857 2.485790 3.149528 3.894212 4.391135 4.089812 2.482467 1.789349 0.000000 3.021207 4.189948 2.190155 3.929107 3.545190 4.654201 1.102833 5.175011 2.516483 3.539369 3.808443 4.347016 5.301477 5.459038 4.038919 1.792770 1.781909 0.000000 3.795840 4.221190 5.093083 2.180383 5.107028 2.826979 5.578946 1.106979 5.972777 2.539236 6.106964 5.291354 3.126555 2.610688 4.487684 6.544612 5.005344 5.920867 0.000000 2.981371 4.199072 4.565227 2.188219 4.652632 2.820784 5.468338 1.105414 5.194976 3.104028 5.750562 4.511355 2.562099 3.162794 4.807831 6.450029 5.239294 5.762708 1.791747 0.000000 2.954415 4.745627 4.645484 2.195994 5.175585 3.531864 5.102734 1.104446 5.347751 2.526967 6.222320 5.358164 3.781624 3.819553 5.053843 6.185051 4.747405 5.131719 1.789756 1.789082 0.000000 2.3017848 1.4694477 1.0967048 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 3018 LenP2D= 10489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.71D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -688.545645373955 -688.602462719439 -0.056817345484 -688.742534270097 -0.140071550657 -688.744253484405 -0.001719214308 -688.747572946631 -0.003319462226 -688.747594899020 -0.000021952389 -688.747599349393 -0.000004450373 -688.747605325473 -0.000005976080 -688.747605513114 -0.000000187641 -688.747605503082 0.000000010031 -688.747605543148 -0.000000040066 -688.747605543877 -0.000000000729 -688.747605543924 -0.000000000047 -688.747605543925 -0.000000000001 -688.747605543919 0.000000000006 -688.747605544 15 6.866720508385e+02 -2.608271789012e+03 7.393907211544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22523917. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26118246e-01 -1.16624656e-02 4.84355883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011025960 0.028177636 -0.023949596 -0.000612842 -0.006764497 -0.008339940 -0.018572945 -0.002753700 0.003804081 0.019619233 -0.011000364 0.003660103 -0.011678203 -0.004852666 -0.002029794 0.005993791 -0.004950125 0.009553340 -0.006685943 0.000967065 0.001719898 0.002750472 0.003783903 0.001059709 -0.000832120 0.003957592 -0.006490050 -0.002866289 -0.001058465 0.007554874 -0.008107608 -0.001403446 0.001976993 0.004793164 -0.000108428 -0.004079112 -0.001187292 0.002221154 -0.006316682 0.006334248 -0.003373819 0.005199521 -0.003550807 -0.003691804 0.010963079 -0.007737952 -0.003572592 0.001831150 0.005045381 -0.001468854 0.005066614 0.001596598 0.004732272 0.000403059 0.003126838 -0.004651713 0.004556341 0.000046838 -0.000342864 -0.006238750 0.001499476 0.006153713 0.000095163 0.028177636 0.007634047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.756936645100 -688.756961249954 -0.000024604854 -688.756960067948 0.000001182006 -688.756962613872 -0.000002545924 -688.756962625660 -0.000000011788 -688.756962627885 -0.000000002225 -688.756962628083 -0.000000000199 -688.756962628097 -0.000000000013 -688.756962628100 -0.000000000003 -688.756962628 9 6.860806434304e+02 -2.586115692571e+03 7.287798269215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22522414. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -88.058921 -13.980539 -9.927283 -9.926209 -9.921963 -9.921593 -9.890829 -9.890500 -7.659906 -5.683021 -5.678896 -5.668925 -0.827583 -0.724467 -0.714180 -0.625916 -0.618978 -0.575836 -0.533143 -0.496113 -0.435000 -0.415942 -0.405529 -0.397744 -0.379328 -0.359358 -0.352152 -0.332470 -0.329588 -0.320456 -0.307747 -0.302184 -0.274312 -0.255598 -0.186158 -0.161869 0.012086 0.027618 0.056877 0.096512 0.108494 0.109846 0.121172 0.126465 0.137489 0.140373 0.161373 0.171854 0.174113 0.176048 0.182629 0.190537 0.198526 0.204296 0.215768 0.223102 0.237485 0.261353 0.279832 0.298005 0.311658 0.317530 0.325517 0.337499 0.350349 0.357645 0.360983 0.387478 0.402087 0.419703 0.425687 0.447210 0.463968 0.531836 0.546264 0.579740 0.630830 0.639128 0.697634 0.721558 0.777594 0.827523 0.867900 0.887668 0.918858 0.924430 0.971002 0.979334 1.002641 1.052641 1.055737 1.065327 1.083344 1.120894 1.126304 1.147882 1.166977 1.206733 1.250924 1.287593 1.400601 1.486885 5.169749 5.181415 5.285973 7.449364 22.463939 22.517871 22.593273 22.628167 22.642890 22.662528 31.499955 191.689990 121.096211 22.049252 15.959297 15.959063 15.958915 15.958812 15.956972 15.957160 18.392752 17.453306 17.459779 17.472990 1.700822 1.662703 1.405653 1.442559 1.747021 1.648305 1.406256 1.383865 1.270539 1.056248 1.067298 1.217278 1.137645 1.119518 1.164665 1.225014 1.182545 1.153634 1.269415 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74105 1.22734 0.97798 1.00843 1.06613 0.88254 1.78919 1.80162 1.80411 0.21276 0.21128 0.21077 0.57646 0.72982 0.76368 0.34941 0.74026 0.76635 1.15932 0.83108 0.83472 0.71402 0.89681 1.19777 0.95882 0.05433 0.48353 0.12358 1.17446 0.81411 0.71637 0.71227 0.79690 0.87310 0.89561 0.15960 0.09503 0.15008 1.17444 0.81411 0.71791 0.69209 0.84493 0.84727 0.87772 0.08808 0.09894 0.20506 1.17435 0.81426 0.73094 0.61221 0.88114 0.84549 0.89749 0.17350 0.08676 0.19166 1.17435 0.81425 0.73126 0.60850 0.80690 0.86868 0.94844 0.07607 0.10354 0.25393 1.17426 0.81435 0.72553 0.66803 0.90488 0.92518 0.87210 0.19132 0.23892 0.13245 1.17424 0.81435 0.72319 0.69618 0.85603 0.92645 0.92598 0.11654 0.22067 0.21801 0.51208 0.24160 0.51364 0.24034 0.51440 0.26827 0.51358 0.25235 0.51148 0.26884 0.51426 0.26679 0.50644 0.23581 0.50889 0.28067 0.51069 0.27983 0.50900 0.24876 0.50844 0.28064 0.50771 0.26537 0.50839 0.25815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C H H H H H H H H H H H H H 0.140807 -0.253981 -0.387532 -0.360556 -0.407794 -0.385900 -0.647013 -0.671642 0.246325 0.246021 0.217333 0.234071 0.219683 0.218946 0.257749 0.210436 0.209481 0.242244 0.210929 0.226928 0.233464 0.00000 -1.58863212e-01 -1.68857754e-01 5.96918240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4038 -0.4292 1.5172 1.6276 -52.2405 -65.5478 -56.9127 -1.9255 1.2332 0.0464 5.9932 -7.3142 1.3210 -1.9255 1.2332 0.0464 -9.3589 -21.2295 13.4392 -1.2079 -10.2603 2.7347 -4.1278 -16.0820 7.6595 2.2050 -899.5938 -576.0210 -227.3768 1.8168 13.1695 -15.6667 13.7676 12.4250 14.3725 -230.6414 -187.5964 -120.4351 0.5295 5.2427 -2.6170 0 -688.7569626 2.662E-9 1.183E-4 4.4557806,-5.4378967,0.9821161,-1.4315563,0.9168613,0.0344827 C01 [X(C6H13N1S1)] -0.1588632 -0.1688578 0.5969182 @ -0.000114587 -0.000259386 0.000126760 -0.000008114 0.000201408 -0.000004816 0.000375530 0.000273497 -0.000209656 -0.000172958 0.000375753 -0.000257386 0.000017839 -0.000276139 0.000087586 -0.000064391 -0.000221650 0.000126064 -0.000111627 -0.000060005 0.000120255 0.000053547 0.000005040 0.000031153 -0.000064400 -0.000010807 -0.000034030 0.000015871 -0.000074296 0.000104906 -0.000025516 0.000028148 -0.000027588 0.000018668 -0.000001397 -0.000090374 0.000010880 0.000017722 -0.000040004 0.000067078 0.000014761 0.000033496 0.000016880 -0.000079870 0.000000816 -0.000040506 -0.000032643 -0.000027381 0.000025900 -0.000007088 0.000030546 -0.000009070 0.000030614 -0.000010165 0.000005977 -0.000003982 0.000045685 0.000003037 0.000020237 -0.000016020 -0.000000039 0.000060083 0.000010152 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103815 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8938.inp" -scrdir="/scratch/" chk=000103815-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 000103815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.000470 0.000110 0.023821 0.007016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.507063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.4982240873 114 256 114 36 36 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 21 21 21 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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248320 0.000000 1.917152 2.568480 0.000000 1.915774 2.562084 2.918364 0.000000 2.838872 1.475931 1.554341 3.108057 0.000000 2.841744 1.476680 3.117221 1.548804 2.494952 0.000000 2.866855 3.199034 1.538610 3.486523 2.591309 3.884219 0.000000 2.789202 3.909543 4.291404 1.536189 4.505060 2.567369 4.911380 0.000000 2.413321 3.484156 1.106515 3.843317 2.181352 4.045111 2.180052 5.075500 0.000000 2.472394 2.830715 3.115571 1.106820 3.469778 2.190149 3.158366 2.181992 4.137053 0.000000 3.826777 2.102557 2.179737 4.119839 1.108434 3.421759 2.791787 5.564409 2.555852 4.316642 0.000000 3.013041 2.098514 2.174483 3.464268 1.106436 2.735836 3.519326 4.631090 2.422521 4.102259 1.787298 0.000000 3.020338 2.104552 3.481580 2.168659 2.743536 1.108130 4.567764 2.765583 4.195512 3.090774 3.713458 2.517011 0.000000 3.828936 2.106036 4.128630 2.176118 3.423870 1.109012 4.678208 2.805118 5.106418 2.534214 4.203047 3.708600 1.786294 0.000000 3.756322 1.027591 2.913299 2.908100 2.101632 2.100492 3.020982 4.306513 3.912005 2.774755 2.388450 2.977160 2.980708 2.388504 0.000000 3.856957 3.587175 2.187753 4.449451 2.853890 4.580566 1.108393 5.927571 2.542755 4.118654 2.602197 3.806299 5.241251 5.327967 3.299654 0.000000 3.112377 2.928804 2.200413 3.094603 2.869209 3.504306 1.105727 4.517961 3.109856 2.485790 3.149528 3.894212 4.391134 4.089811 2.482467 1.789349 0.000000 3.021207 4.189949 2.190155 3.929107 3.545190 4.654200 1.102833 5.175012 2.516483 3.539369 3.808443 4.347016 5.301477 5.459037 4.038918 1.792770 1.781908 0.000000 3.795840 4.221190 5.093082 2.180383 5.107028 2.826979 5.578946 1.106979 5.972777 2.539236 6.106963 5.291354 3.126555 2.610687 4.487684 6.544612 5.005344 5.920867 0.000000 2.981371 4.199071 4.565227 2.188219 4.652632 2.820783 5.468339 1.105413 5.194976 3.104028 5.750562 4.511354 2.562099 3.162793 4.807830 6.450030 5.239294 5.762708 1.791746 0.000000 2.954415 4.745627 4.645484 2.195994 5.175585 3.531864 5.102734 1.104446 5.347751 2.526966 6.222320 5.358164 3.781624 3.819553 5.053843 6.185052 4.747405 5.131719 1.789757 1.789082 0.000000 C6H13NS 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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3017840 1.4694476 1.0967046 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= 3081 NPrTT= 14741 LenC2= 3018 LenP2D= 10489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.71D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -688.564395538968 -688.612286440839 -0.047890901871 -688.749168423635 -0.136881982795 -688.751824419274 -0.002655995640 -688.757044699207 -0.005220279932 -688.757072642530 -0.000027943323 -688.757078172711 -0.000005530181 -688.757078547772 -0.000000375061 -688.756943058181 0.000135489590 -688.756943380919 -0.000000322737 -688.756943369034 0.000000011885 -688.756943393510 -0.000000024476 -688.756943394242 -0.000000000732 -688.756943394297 -0.000000000055 -688.756943394307 -0.000000000010 -688.756943394 15 6.860808194300e+02 -2.586115780229e+03 7.287797933170e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22522606. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22520981. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 1.12D+02 4.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.03D+01 6.83D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 3.62D-02 3.64D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 8.41D-06 2.88D-04. 28 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 5.74D-10 2.42D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 2.14D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.825 -1.405 80.763 -2.168 3.700 72.468 167.745 -1.394 135.028 -6.542 16.503 125.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.500S 2017-07-29T08:16:26.000+02:00 -88.05892 -13.98054 -9.92728 -9.92620 -9.92196 -9.92159 -9.89083 -9.89050 -7.65991 -5.68302 -5.67889 -5.66892 -0.82758 -0.72447 -0.71418 -0.62592 -0.61898 -0.57584 -0.53314 -0.49611 -0.43500 -0.41594 -0.40553 -0.39774 -0.37933 -0.35936 -0.35215 -0.33247 -0.32959 -0.32046 -0.30775 -0.30219 -0.27432 -0.25560 -0.18616 -0.16187 0.01209 0.02761 0.05688 0.09652 0.10849 0.10986 0.12118 0.12647 0.13749 0.14038 0.16138 0.17186 0.17411 0.17605 0.18263 0.19054 0.19853 0.20430 0.21578 0.22310 0.23749 0.26136 0.27984 0.29801 0.31167 0.31755 0.32553 0.33752 0.35035 0.35766 0.36101 0.38750 0.40209 0.41970 0.42570 0.44722 0.46398 0.53184 0.54626 0.57974 0.63084 0.63913 0.69764 0.72156 0.77758 0.82752 0.86792 0.88769 0.91884 0.92443 0.97100 0.97933 1.00264 1.05264 1.05574 1.06532 1.08334 1.12089 1.12631 1.14788 1.16698 1.20673 1.25091 1.28759 1.40060 1.48688 5.16974 5.18140 5.28599 7.44936 22.46395 22.51788 22.59328 22.62817 22.64290 22.66253 31.49996 191.68999 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 S N C C C C C C H H H H H H H H H H H H H 0.140658 -0.254098 -0.387509 -0.360279 -0.407731 -0.385864 -0.646984 -0.671611 0.246337 0.245956 0.217314 0.234060 0.219670 0.218928 0.257749 0.210436 0.209467 0.242227 0.210917 0.226913 0.233444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.140658 0.003651 -0.141172 -0.114324 0.043643 0.052734 0.015146 -0.000337 0.00000 1.76022800e-01 2.27456507e-01 5.72307026e-01 1.05824787e+02 -1.40466592e+00 8.07631023e+01 -2.16763612e+00 3.69962341e+00 7.24675451e+01 -17.6052 -8.2843 -0.0022 -0.0006 0.0017 18.2191 99.9390 145.2170 203.9758 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 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 99.6211 145.1699 203.9629 218.9048 251.2673 281.1610 289.6490 340.4714 364.5855 408.3694 470.0709 553.8546 572.5603 586.0457 658.8852 847.5865 875.0045 893.1950 916.7403 974.6090 996.1996 1026.2390 1075.3706 1083.9414 1099.9150 1128.0129 1157.5794 1196.1412 1220.4885 1254.6086 1286.7202 1295.0201 1325.8085 1342.7107 1354.6118 1386.0779 1387.6402 1430.7597 1437.9178 1455.4350 1464.8899 1465.9643 1476.6006 1478.0531 2965.0594 2970.5217 2975.3293 2976.8953 2999.3432 3020.4422 3033.0232 3043.5212 3061.2164 3069.8863 3085.5336 3094.6005 3460.6460 3.4719 2.3192 1.0420 1.0744 2.7123 2.7398 3.2674 2.7685 3.0259 2.2841 3.1713 1.7358 4.4712 2.0502 3.1884 2.6112 1.7975 1.6718 2.0446 1.5319 1.7150 1.4365 1.6612 2.3071 1.8594 2.2518 4.2408 1.2951 1.4315 1.2623 1.3687 1.2903 1.2521 1.2747 1.2340 1.2228 1.2053 1.0740 1.1018 1.1917 1.0462 1.0482 1.0472 1.0498 1.0589 1.0412 1.0532 1.0409 1.0867 1.0857 1.1026 1.1024 1.0962 1.0985 1.1000 1.0984 1.0746 0.0203 0.0288 0.0255 0.0303 0.1009 0.1276 0.1615 0.1891 0.2370 0.2244 0.4129 0.3137 0.8636 0.4149 0.8155 1.1052 0.8109 0.7858 1.0124 0.8573 1.0028 0.8914 1.1318 1.5971 1.3253 1.6881 3.3481 1.0917 1.2563 1.1707 1.3351 1.2750 1.2968 1.3540 1.3341 1.3841 1.3674 1.2954 1.3423 1.4873 1.3228 1.3273 1.3453 1.3513 5.4847 5.4133 5.4932 5.4349 5.7597 5.8358 5.9762 6.0162 6.0527 6.0997 6.1704 6.1977 7.5828 2.1291 0.2326 0.2431 0.5329 0.4347 3.9113 5.7245 3.8733 2.3861 8.8239 11.3619 68.9760 29.6959 85.1631 10.4884 6.0083 15.1691 3.6384 7.0826 4.7447 22.2505 8.5931 5.0767 2.3748 1.0300 8.0584 19.7570 6.4540 2.3638 13.9964 3.5093 9.7609 2.5988 0.6144 1.6895 18.6205 18.8617 6.9171 9.3355 13.7652 12.1494 13.8640 10.5070 6.9973 47.1536 30.4759 83.7008 18.8268 11.3136 20.6017 28.5488 29.4872 45.8071 32.5048 31.1287 23.0243 0.9147 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.15 -0.01 -0.02 0.08 0.01 0.01 -0.05 -0.09 0.03 0.00 -0.04 0.02 0.01 -0.02 0.02 0.03 0.22 -0.03 -0.14 -0.07 0.06 -0.23 -0.10 0.04 -0.15 -0.24 0.04 0.04 -0.04 0.02 -0.04 -0.11 0.05 0.03 0.03 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