Gaussian 09 GINC-KIMIK2032 CBGUSER 000264937 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.22899999999993 0 1 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20666.inp" -scrdir="/scratch/" chk=000264937.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 000264937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 5 6 7 7 7 9 9 10 10 10 11 11 11 12 5 6 7 8 6 8 8 12 10 13 14 9 11 15 16 12 17 18 19 20 21 22 23 24 1.8273 1.7494 1.8266 1.752 1.3591 1.3687 1.3653 1.3616 1.5118 1.1074 1.1074 1.4048 1.5126 1.107 1.1069 1.4032 1.0866 1.0995 1.0995 1.1 1.0995 1.0995 1.0997 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 8 1 1 1 10 10 13 1 1 3 2 2 2 11 11 15 2 2 3 6 6 12 5 5 5 18 18 19 7 7 7 21 21 22 4 4 9 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 8 8 12 10 13 14 13 14 14 3 9 9 11 15 16 15 16 16 3 4 4 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 24 104.8165 103.6226 116.1004 116.4488 105.7213 109.8457 109.8425 112.3751 112.3697 106.7039 118.3534 119.0043 122.6423 105.4359 110.1184 110.1142 112.264 112.265 106.6837 119.1772 115.1047 125.7181 116.8051 121.8606 121.3343 112.5542 112.556 110.6197 107.371 106.694 106.6902 112.5278 112.5241 110.6483 107.3573 106.715 106.7169 122.2852 116.0639 121.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 8 8 8 7 7 8 8 6 6 12 12 8 8 1 1 1 13 13 13 14 14 14 1 1 3 3 2 2 2 15 15 15 16 16 16 6 6 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 6 6 7 7 7 8 8 6 6 8 8 8 8 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 10 13 14 3 9 11 15 16 3 4 1 9 2 4 2 3 9 24 18 19 20 18 19 20 18 19 20 12 17 12 17 21 22 23 21 22 23 21 22 23 4 24 4 24 -179.9695 -58.5012 58.5704 0.003 -179.995 -179.9646 -58.6497 58.7217 0.0127 -179.9912 -179.9898 0.0081 179.9917 -0.0039 -179.9972 -0.0015 0.0029 -179.9949 -60.7641 60.7406 179.9865 179.4161 -59.0793 60.1667 59.0488 -179.4466 -60.2007 179.9911 -0.0107 -0.0069 179.9914 -60.6785 60.7651 -179.9566 179.4127 -59.1437 60.1345 59.2258 -179.3306 -60.0524 0.001 179.9986 -179.9972 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 4980 LenP2D= 15848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.17D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00240 0.00599 0.00610 0.01029 0.01045 0.01861 0.02036 0.02061 0.02086 0.02148 0.02150 0.03255 0.04814 0.05212 0.05246 0.05521 0.05570 0.05579 0.05814 0.05840 0.10049 0.11214 0.13475 0.13556 0.13877 0.15932 0.16000 0.16000 0.16003 0.16004 0.16024 0.16164 0.16741 0.20339 0.22012 0.22447 0.24047 0.24299 0.24965 0.24996 0.25139 0.25439 0.26153 0.30436 0.30821 0.31124 0.32709 0.32881 0.32903 0.32949 0.33660 0.33701 0.33739 0.33741 0.33750 0.33969 0.34532 0.35399 0.35537 0.42946 0.45335 0.49660 0.51096 0.51839 0.54819 RFO step: Lambda=-7.57239970D-07. 1 2 3 0.00237907 0.00000481 0.00000000 0.00000242 0.00000038 0.00000038 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 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 3.59237 3.43320 3.59031 3.42831 2.57159 2.58308 2.57994 2.58439 2.89913 2.08069 2.08062 2.68420 2.90075 2.08107 2.08112 2.66362 2.06392 2.08668 2.08669 2.08898 2.08694 2.08689 2.08918 2.06950 1.76892 1.76680 2.03685 2.01415 1.89227 1.86989 1.86990 1.96537 1.96537 1.89624 2.08575 2.07133 2.12611 1.89070 1.87451 1.87470 1.96185 1.96191 1.89619 2.07954 1.99601 2.20763 2.03276 2.12829 2.12213 1.94811 1.94823 1.90978 1.89055 1.88244 1.88241 1.94708 1.94680 1.91309 1.88906 1.88273 1.88282 2.14888 2.02224 2.11206 3.13620 -1.02151 1.01070 -0.00133 3.14043 -3.13235 -1.00929 1.02759 0.00263 3.13974 -3.14154 -0.00012 3.13754 0.00103 -3.13805 -0.00133 0.00075 -3.14048 -1.05976 1.05886 3.14116 -3.12561 -1.00700 1.07531 1.00612 3.12474 -1.07614 3.14107 -0.00020 -0.00035 3.14157 -1.05736 1.05760 -3.14151 -3.12580 -1.01084 1.07324 1.01135 3.12631 -1.07279 0.00002 3.14123 3.14129 -0.00069 -0.00006 -0.00007 -0.00006 -0.00006 0.00019 0.00017 0.00010 -0.00003 0.00008 0.00001 0.00000 0.00020 0.00008 -0.00001 0.00001 -0.00007 0.00005 0.00006 0.00007 0.00004 0.00007 0.00007 0.00004 0.00000 -0.00002 0.00015 -0.00002 0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00009 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00006 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00009 0.00012 0.00004 0.00003 0.00013 -0.00010 -0.00013 0.00010 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00079 0.00028 -0.00066 0.00035 0.00016 0.00000 0.00005 -0.00007 0.00044 0.00002 0.00001 0.00006 0.00034 0.00004 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00006 -0.00007 -0.00013 0.00045 0.00032 0.00029 -0.00039 -0.00037 -0.00022 -0.00004 0.00011 -0.00007 0.00041 0.00024 0.00028 -0.00038 -0.00030 -0.00020 -0.00005 -0.00010 0.00015 0.00002 0.00001 -0.00003 -0.00013 -0.00010 -0.00030 0.00007 0.00026 0.00024 -0.00015 -0.00006 -0.00035 0.00007 0.00026 0.00025 0.00010 0.00011 -0.00021 -0.00026 -0.00029 -0.00024 -0.00032 -0.00015 0.00087 0.00079 0.00082 -0.00079 0.00264 0.00071 0.00053 0.00227 -0.00161 -0.00226 0.00146 -0.00024 -0.00070 0.00005 -0.00003 0.00001 -0.00041 -0.00049 -0.00045 0.00048 0.00040 0.00043 0.00033 0.00002 0.00051 0.00020 -0.00003 -0.00008 -0.00004 -0.00036 -0.00042 -0.00037 0.00041 0.00035 0.00040 -0.00066 -0.00018 -0.00035 0.00013 0.00019 -0.00066 0.00011 -0.00067 0.00020 0.00030 0.00013 -0.00002 -0.00022 0.00002 0.00002 0.00028 -0.00012 -0.00005 0.00003 -0.00015 0.00009 0.00014 0.00017 0.00012 0.00018 0.00013 0.00012 -0.00001 -0.00010 0.00054 0.00006 0.00022 -0.00022 -0.00010 -0.00011 0.00026 0.00029 -0.00015 0.00004 0.00000 -0.00004 -0.00003 -0.00020 -0.00012 0.00041 0.00012 -0.00021 0.00012 0.00015 -0.00027 -0.00001 0.00008 -0.00007 0.00003 0.00015 0.00028 -0.00011 -0.00019 -0.00018 0.00025 -0.00010 0.00029 -0.00009 -0.00022 -0.00014 0.00004 -0.00001 -0.00002 0.00065 0.00077 0.00049 0.00019 0.00011 -0.00302 -0.00267 -0.00308 -0.00157 -0.00061 0.00014 0.00023 0.00049 -0.00060 -0.00034 0.00070 -0.00045 -0.00016 0.00003 0.00001 0.00006 0.00014 0.00012 0.00017 -0.00008 -0.00010 -0.00005 0.00005 -0.00007 -0.00003 -0.00015 0.00011 0.00010 0.00004 0.00014 0.00012 0.00007 0.00002 0.00000 -0.00006 0.00015 -0.00016 0.00027 -0.00003 -0.00060 -0.00038 -0.00055 -0.00032 0.00035 0.00029 0.00018 -0.00009 0.00022 0.00005 0.00003 0.00034 0.00022 0.00000 0.00006 -0.00014 0.00011 0.00016 0.00019 0.00008 0.00019 0.00016 0.00009 0.00001 -0.00008 0.00047 -0.00001 0.00008 0.00022 0.00023 0.00019 -0.00014 -0.00009 -0.00037 0.00000 0.00011 -0.00011 0.00039 0.00003 0.00016 0.00003 -0.00018 -0.00041 0.00007 0.00005 -0.00012 0.00001 0.00009 -0.00010 -0.00010 0.00004 -0.00002 -0.00005 0.00007 0.00006 0.00010 -0.00016 -0.00006 -0.00003 0.00004 0.00010 0.00013 0.00010 -0.00024 0.00038 0.00048 0.00025 -0.00014 -0.00004 -0.00216 -0.00188 -0.00225 -0.00236 0.00203 0.00085 0.00076 0.00277 -0.00221 -0.00261 0.00216 -0.00069 -0.00086 0.00008 -0.00002 0.00006 -0.00027 -0.00037 -0.00029 0.00040 0.00030 0.00039 0.00038 -0.00005 0.00048 0.00004 0.00009 0.00001 0.00000 -0.00022 -0.00030 -0.00031 0.00043 0.00035 0.00035 -0.00051 -0.00034 -0.00008 0.00010 3.59177 3.43282 3.58976 3.42799 2.57195 2.58337 2.58012 2.58430 2.89935 2.08074 2.08065 2.68454 2.90097 2.08106 2.08118 2.66349 2.06403 2.08684 2.08687 2.08906 2.08713 2.08705 2.08927 2.06951 1.76884 1.76728 2.03684 2.01423 1.89250 1.87011 1.87009 1.96523 1.96528 1.89587 2.08575 2.07143 2.12600 1.89108 1.87454 1.87486 1.96188 1.96173 1.89578 2.07961 1.99606 2.20751 2.03277 2.12839 2.12203 1.94802 1.94827 1.90976 1.89050 1.88251 1.88247 1.94718 1.94664 1.91303 1.88903 1.88278 1.88293 2.14902 2.02234 2.11182 3.13658 -1.02103 1.01095 -0.00147 3.14038 -3.13450 -1.01117 1.02534 0.00027 -3.14142 -3.14069 0.00063 3.14031 -0.00118 -3.14065 0.00084 0.00005 -3.14134 -1.05968 1.05884 3.14122 -3.12588 -1.00737 1.07502 1.00652 3.12504 -1.07576 3.14146 -0.00025 0.00013 -3.14158 -1.05728 1.05761 -3.14150 -3.12602 -1.01113 1.07294 1.01178 3.12667 -1.07245 -0.00049 3.14089 3.14121 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000054 0.007851 0.002378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224469e-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 2 2 3 3 4 4 5 5 5 6 7 7 7 9 9 10 10 10 11 11 11 12 5 6 7 8 6 8 8 12 10 13 14 9 11 15 16 12 17 18 19 20 21 22 23 24 1.901 1.8168 1.8999 1.8142 1.3608 1.3669 1.3652 1.3676 1.5342 1.1011 1.101 1.4204 1.535 1.1013 1.1013 1.4095 1.0922 1.1042 1.1042 1.1054 1.1044 1.1043 1.1055 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 7 6 8 1 1 1 10 10 13 1 1 3 2 2 2 11 11 15 2 2 3 6 6 12 5 5 5 18 18 19 7 7 7 21 21 22 4 4 9 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 8 8 12 10 13 14 13 14 14 3 9 9 11 15 16 15 16 16 3 4 4 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 24 101.3517 101.2304 116.7028 115.4021 108.4192 107.1366 107.1375 112.6071 112.6075 108.6467 119.5048 118.6782 121.817 108.329 107.4015 107.4123 112.4055 112.409 108.6437 119.1489 114.3629 126.4876 116.4685 121.9423 121.5892 111.6187 111.6251 109.4226 108.3203 107.8556 107.8543 111.5594 111.5431 109.6119 108.2352 107.8726 107.8778 123.1219 115.866 121.0121 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 6 5 5 8 8 8 7 7 8 8 6 6 12 12 8 8 1 1 1 13 13 13 14 14 14 1 1 3 3 2 2 2 15 15 15 16 16 16 6 6 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 5 5 5 6 6 7 7 7 8 8 6 6 8 8 8 8 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 10 13 14 3 9 11 15 16 3 4 1 9 2 4 2 3 9 24 18 19 20 18 19 20 18 19 20 12 17 12 17 21 22 23 21 22 23 21 22 23 4 24 4 179.6908 -58.5281 57.9087 -0.0762 179.9333 -179.4704 -57.8281 58.8767 0.1507 -180.1064 -179.9972 -0.007 179.7678 0.0591 -179.7968 -0.076 0.0427 -179.9362 -60.7195 60.668 179.9754 -179.0844 -57.6969 61.6106 57.6467 179.0342 -61.6584 179.9702 -0.0113 -0.0201 -180.0016 -60.5824 60.5962 -179.995 -179.0952 -57.9166 61.4922 57.946 179.1246 -61.4666 0.0011 179.979 179.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368491 0.000000 2.676968 2.698273 0.000000 4.515371 2.638784 2.432913 0.000000 1.827275 5.216547 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-0.02016 0.13893 -1.25196 0.43712 -0.00148 -0.33871 0.00166 0.78886 -0.00069 -0.00012 -0.27566 -0.00033 0.27896 0.91408 0.93725 0.00319 1.36084 0.00059 -1.36150 -0.22639 -0.06202 -0.38556 -0.00098 -1.20936 -0.52914 0.61270 -1.09688 -0.54642 -1.12788 1.67993 0.00489 -0.37292 -2.54424 -0.08086 0.00066 -0.32789 0.33920 -0.00355 -0.62250 0.45626 -0.18617 -0.03762 -0.51573 -1.23208 0.33009 -0.02668 1.12392 0.32462 -0.01210 0.89598 -0.26833 0.00101 0.06142 -0.00074 -0.00035 0.20839 0.50386 -0.69079 3.25375 0.00148 -0.82624 0.02467 -0.47572 -1.86603 -2.19608 1.38175 0.00001 0.00002 0.05519 -0.01336 0.08289 0.08452 -0.24799 -0.01340 -0.03448 -0.08544 -0.02049 -0.09716 -0.00703 0.00737 0.00961 -0.04843 -0.06298 0.09166 -0.05080 -0.00383 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|24 H 1S|2S 0.74103 1.22737 0.97742 1.00765 1.07935 0.83562 1.79677 1.79108 1.80962 0.21071 0.21139 0.20912 0.68498 0.61542 0.84309 0.48914 0.29970 0.89399 0.74105 1.22734 0.97780 1.00732 1.08874 0.82053 1.79629 1.79094 1.80953 0.21069 0.21133 0.20902 0.67975 0.61438 0.84319 0.48176 0.27441 0.88054 1.15966 0.83036 0.87631 0.74178 0.91037 1.15342 0.89132 -0.19167 0.28284 0.30674 1.15973 0.83036 0.88710 0.72828 1.11027 0.96162 0.86408 0.19191 -0.05191 0.28866 1.17428 0.81424 0.72562 0.73819 0.92064 0.78297 0.96420 0.09612 0.08308 0.29555 1.17437 0.81402 0.76884 0.53276 0.87944 0.93695 0.77778 -0.02451 0.10465 0.24804 1.17428 0.81424 0.72388 0.73958 0.91814 0.79152 0.96070 0.09559 0.08603 0.29926 1.17439 0.81421 0.77800 0.52534 0.89312 0.88978 0.79028 0.13822 0.18449 0.24416 1.17429 0.81418 0.75150 0.46190 0.94363 0.90371 0.80525 0.13134 -0.05232 0.24194 1.17419 0.81436 0.72189 0.68534 0.88085 0.91201 0.93708 0.13698 0.20293 0.21007 1.17419 0.81436 0.72190 0.68541 0.88096 0.91182 0.93643 0.13734 0.20304 0.21170 1.17446 0.81415 0.77526 0.46810 0.88302 0.95867 0.73072 0.10751 0.15747 0.21263 0.50648 0.22125 0.50649 0.22128 0.50711 0.22528 0.50712 0.22529 0.51264 0.23695 0.51041 0.25553 0.51041 0.25552 0.51049 0.26128 0.51044 0.25526 0.51044 0.25525 0.51106 0.26369 0.51410 0.23429 -2.1233 -2.7331 -0.0790 3.4619 -89.6050 -75.8254 -88.5630 -6.4547 0.1506 0.8937 -4.9405 8.8390 -3.8985 -6.4547 0.1506 0.8937 -16.8598 30.6665 44.6313 -22.6826 -25.6905 14.1745 -1.6891 2.7589 13.5353 0.5247 -2897.9471 -1520.1654 -141.5242 -38.6385 7.3572 -47.7454 -23.9398 6.7469 -27.2141 -720.2668 -508.6509 -311.5289 -2.4256 3.9558 0.2795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497014 0.000000 2.754584 2.752354 0.000000 4.609503 2.683023 2.439625 0.000000 1.901002 5.246764 2.940726 5.327263 0.000000 1.816773 4.004012 1.360829 2.792754 2.876467 0.000000 5.234641 1.899912 2.927632 4.147632 4.339318 4.272039 0.000000 4.011072 1.814185 1.366907 1.365248 4.291808 2.322076 2.871147 0.000000 2.791958 4.537370 2.430548 2.442079 4.233650 1.420416 5.285357 2.723958 0.000000 2.794715 6.736112 4.468789 6.827806 1.534155 4.242956 5.653939 5.824452 5.495314 0.000000 6.723202 2.792881 4.456844 5.395139 5.649844 5.805725 1.535013 4.238005 6.781076 6.818807 0.000000 4.084640 3.953749 2.768100 1.367601 5.259706 2.406047 5.171140 2.310000 1.409528 6.648866 6.543712 0.000000 2.461625 4.812345 2.779520 5.144620 1.101053 2.999158 3.830143 4.032141 4.365450 2.205591 5.098861 5.235989 0.000000 2.461614 4.798084 2.769202 5.135713 1.101016 2.993414 3.814187 4.021870 4.361167 2.205567 5.077919 5.229606 1.788788 0.000000 4.782939 2.464525 2.755755 4.293365 3.811918 3.999654 1.101253 2.991504 5.106166 5.081391 2.204013 5.163225 3.565911 3.071192 0.000000 4.805467 2.464698 2.773690 4.302476 3.832337 4.019573 1.101282 3.001404 5.123882 5.103396 2.204079 5.176580 3.103217 3.570173 1.789132 0.000000 2.946609 5.629328 3.422642 3.428656 4.685928 2.202718 6.326665 3.816116 1.092179 5.741114 7.836898 2.189164 4.940539 4.938616 6.094468 6.113286 0.000000 2.992601 7.301618 4.946077 7.210629 2.195726 4.563125 6.307822 6.294146 5.703856 1.104222 7.491394 6.920129 3.124611 2.561203 5.595124 5.897040 5.826933 0.000000 2.992211 7.311262 4.951916 7.216953 2.195808 4.566724 6.317897 6.300797 5.706855 1.104226 7.506118 6.924778 2.561617 3.124637 5.881858 5.626800 5.828146 1.790294 0.000000 3.789799 6.961751 5.014072 7.442552 2.168762 5.041257 5.620902 6.315478 6.373685 1.105441 6.589456 7.428441 2.553042 2.553332 5.055186 5.073825 6.722179 1.786018 1.786006 0.000000 7.301907 2.988462 4.942252 5.600672 6.316280 6.285805 2.195845 4.561591 7.164574 7.507278 1.104360 6.808784 5.624510 5.880812 3.123296 2.560122 8.231648 8.265160 8.085148 7.295644 0.000000 7.286694 2.988340 4.931919 5.593588 6.303460 6.272769 2.195622 4.554927 7.151658 7.491851 1.104335 6.798478 5.892075 5.591448 2.559617 3.123188 8.217404 8.051992 8.264245 7.282202 1.789532 0.000000 6.948646 3.789650 5.003589 6.284286 5.614789 6.297269 2.172027 5.038954 7.412007 6.588350 1.105546 7.342580 5.069001 5.048676 2.553141 2.553045 8.426169 7.279736 7.294431 6.187525 1.786406 1.786445 0.000000 4.975507 4.774602 3.862568 2.091998 6.292848 3.417647 6.160364 3.291259 2.185566 7.636473 7.470438 1.095135 6.289660 6.284111 6.187078 6.199169 2.545887 7.856997 7.861208 8.458869 7.673635 7.663752 8.322650 0.000000 0.8254157 0.4803623 0.3060240 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 4976 LenP2D= 15722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1216.65391008521 -1216.68816277943 -0.034252694223 -1216.90596547147 -0.217802692036 -1216.91124012781 -0.005274656342 -1216.92695342355 -0.015713295742 -1216.92841695240 -0.001463528848 -1216.92850844012 -0.000091487724 -1216.92851905484 -0.000010614712 -1216.92852192231 -0.000002867475 -1216.92869080302 -0.000168880712 -1216.92869102560 -0.000000222580 -1216.92869093934 0.000000086262 -1216.92869107773 -0.000000138385 -1216.92869108226 -0.000000004529 -1216.92869108262 -0.000000000366 -1216.92869108267 -0.000000000047 -1216.92869108269 -0.000000000019 -1216.92869108270 -0.000000000011 -1216.92869108 18 1.213298279609e+03 -4.608170230420e+03 1.309049818313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35386317e-01 -1.07528210e+00 -3.10707569e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030314650 0.011293761 0.000503105 0.025039293 0.012954563 0.000337341 0.005969992 -0.000163245 -0.000037866 0.007224561 0.002906948 0.000069674 0.017978407 -0.014646963 -0.000557187 0.015444378 -0.002824766 -0.000155365 -0.016235733 -0.014989283 -0.000455180 -0.021738298 0.010220549 0.000426327 -0.001135908 0.011163863 0.000364016 -0.010118950 -0.013038766 -0.000359760 0.009680015 -0.013481443 -0.000426094 0.002299346 0.001282094 0.000026912 -0.002502107 0.001964266 0.001757723 -0.002483224 0.002076593 -0.001635772 0.002350134 0.002080236 -0.001290081 0.002390927 0.001970812 0.001377854 -0.003581384 0.001877840 0.000092304 -0.000921021 0.001944703 0.003432958 -0.000974367 0.002141647 -0.003302805 0.002007683 -0.003419212 -0.000111803 0.000940168 0.002188578 -0.003296566 0.000922837 0.002000947 0.003407278 -0.001785845 -0.003818637 -0.000114793 -0.000456253 -0.001685086 -0.000052221 0.030314650 0.008025656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.93763912371 -1216.93766071257 -0.000021588862 -1216.93766020883 0.000000503742 -1216.93766095729 -0.000000748461 -1216.93766097905 -0.000000021758 -1216.93766098993 -0.000000010882 -1216.93766099010 -0.000000000171 -1216.93766099015 -0.000000000048 -1216.93766099015 -0.000000000001 -1216.93766099 9 1.212747628520e+03 -4.581825813233e+03 1.296242390347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V -88.101563 -88.092731 -14.017157 -14.009056 -9.997824 -9.988416 -9.957914 -9.937212 -9.928895 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0.799717 0.818483 0.845420 0.871456 0.893295 0.902226 0.915785 0.946232 0.954973 1.003128 1.029504 1.047339 1.061833 1.067841 1.069647 1.086550 1.122602 1.140913 1.158935 1.171867 1.263534 1.274354 1.305506 1.412198 1.451813 5.114359 5.126970 5.133843 5.142427 5.253582 5.263578 7.392971 7.477124 22.353271 22.437528 22.507659 22.511023 22.526646 22.615702 22.631834 22.671009 31.500466 31.537415 191.640904 191.740911 121.095968 121.095986 22.044879 22.045841 15.956393 15.955747 15.955898 15.957892 15.957867 15.954309 15.957193 15.957230 18.392050 18.392312 17.451857 17.460657 17.452163 17.471713 17.461023 17.471991 1.822055 2.082666 1.809384 1.720953 1.587958 1.811298 1.802947 1.634903 1.762779 1.611926 1.734790 1.557231 1.325360 1.364763 0.931417 0.934788 1.309024 1.125573 1.332630 1.272605 1.259379 1.522378 1.589206 1.098558 1.063871 1.361844 1.713783 1.811444 1.295821 2.006022 1.866807 1.935016 1.825668 1.795793 1.714227 1.851134 1.987681 2.469936 2.483305 2.064908 1.189584 1.144883 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V -88.10156 -88.09273 -14.01716 -14.00906 -9.99782 -9.98842 -9.95791 -9.93721 -9.92889 -9.92762 -9.90459 -9.89838 -7.70309 -7.69404 -5.72621 -5.72078 -5.71720 -5.71302 -5.71172 -5.70393 -0.92154 -0.83067 -0.76242 -0.73562 -0.71599 -0.66649 -0.65666 -0.59685 -0.57644 -0.54730 -0.53962 -0.47833 -0.45946 -0.42160 -0.41987 -0.41275 -0.40323 -0.39329 -0.38658 -0.35875 -0.34926 -0.33731 -0.33115 -0.32936 -0.32139 -0.30179 -0.29725 -0.28276 -0.28212 -0.25616 -0.21446 -0.20868 -0.19824 -0.07534 -0.06379 -0.01811 0.00603 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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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|24 H 1S|2S 0.74106 1.22732 0.97818 1.00744 1.08128 0.86044 1.79499 1.79035 1.80983 0.21135 0.21187 0.20943 0.65649 0.60015 0.84094 0.50269 0.33947 0.91850 0.74108 1.22729 0.97846 1.00718 1.08927 0.84546 1.79477 1.79013 1.80979 0.21130 0.21181 0.20934 0.65439 0.59833 0.84160 0.49717 0.31439 0.90709 1.15966 0.83038 0.87577 0.74172 0.91035 1.15722 0.88805 -0.20476 0.28433 0.30704 1.15977 0.83032 0.89042 0.73701 1.10375 0.96130 0.85956 0.18999 -0.05352 0.28784 1.17437 0.81422 0.72642 0.74774 0.90834 0.75425 0.96457 0.10296 0.09588 0.27871 1.17446 0.81405 0.76433 0.55920 0.86306 0.92029 0.76565 -0.01289 0.10228 0.24669 1.17436 0.81423 0.72453 0.74873 0.90647 0.76274 0.96019 0.10261 0.10007 0.28102 1.17444 0.81423 0.77362 0.54300 0.87792 0.88140 0.78254 0.13690 0.18210 0.24221 1.17432 0.81419 0.75257 0.47474 0.93983 0.89880 0.79734 0.12662 -0.05299 0.24390 1.17422 0.81438 0.72186 0.69362 0.88283 0.89610 0.93439 0.15225 0.18067 0.21202 1.17422 0.81438 0.72194 0.69309 0.88213 0.89642 0.93360 0.15136 0.18140 0.21437 1.17447 0.81415 0.77603 0.46780 0.87930 0.95894 0.73002 0.10385 0.16031 0.21494 0.50919 0.21856 0.50915 0.21858 0.50957 0.22410 0.50967 0.22411 0.50994 0.24122 0.50857 0.26032 0.50860 0.26039 0.50783 0.26699 0.50864 0.26046 0.50862 0.26037 0.50821 0.27028 0.51483 0.23270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S N N C C C C C C C C H H H H H H H H H H H H 0.218221 0.271147 0.050239 0.033567 -0.567463 -0.197124 -0.574946 -0.408361 -0.169320 -0.662333 -0.662902 -0.279823 0.272246 0.272269 0.266326 0.266224 0.248836 0.231106 0.231017 0.225178 0.230896 0.231014 0.221513 0.252475 0.00000 -8.63123197e-01 -1.06252752e+00 -2.93940739e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1938 -2.7007 -0.0747 3.4803 -90.9795 -74.9770 -88.9044 -6.6009 0.1775 0.9645 -6.0259 9.9766 -3.9507 -6.6009 0.1775 0.9645 -16.9795 24.0607 44.7380 -23.7335 -27.4494 14.4464 -1.4661 -0.2221 13.5222 0.4899 -2893.4754 -1613.1126 -142.6247 -40.8873 8.1951 -53.6811 -23.4832 7.4414 -27.3358 -736.4776 -507.2647 -330.1200 -2.4072 4.1374 0.1550 0 -1216.937661 7.299E-9 9.607E-5 -4.4800849,7.4173541,-2.9372692,-4.9076381,0.1319419,0.7170951 C01 [X(C8H12N2S2)] -0.8631232 -1.0625275 -0.0293941 @ 0.000094971 -0.000013816 0.000016442 -0.000161860 -0.000028963 -0.000094961 0.000016738 -0.000150600 -0.000156292 -0.000052433 0.000130276 -0.000141354 -0.000032446 0.000149767 0.000014643 -0.000260895 -0.000149717 -0.000046628 0.000098303 0.000116611 0.000026815 0.000255822 -0.000045283 0.000455496 0.000105006 0.000214557 0.000038654 0.000014600 -0.000084829 -0.000013074 -0.000013164 -0.000092709 -0.000027173 0.000006614 -0.000079531 -0.000065800 0.000023594 -0.000012669 0.000007187 0.000020674 -0.000008171 -0.000016487 -0.000019415 0.000012493 -0.000022834 -0.000026242 -0.000016879 0.000003974 -0.000030669 0.000036648 0.000012903 -0.000032982 0.000021135 0.000049773 -0.000045799 0.000017330 -0.000055626 0.000017042 -0.000031875 -0.000006291 0.000045379 0.000017044 -0.000054790 0.000030242 0.000026887 0.000054753 -0.000023269 -0.000032452 -0.000007411 -0.000029810 0.000004744 0.000028083 188.22899999999993 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264937 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.22899999999993 0 1 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6578.inp" -scrdir="/scratch/" chk=000264937-Freq.chk nprocshared=4 mem=3GB #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 000264937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000450 0.000094 0.026005 0.010429 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.878624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.8981335352 160 360 160 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497014 0.000000 2.754584 2.752354 0.000000 4.609503 2.683023 2.439625 0.000000 1.901002 5.246764 2.940725 5.327263 0.000000 1.816773 4.004012 1.360829 2.792754 2.876467 0.000000 5.234641 1.899911 2.927632 4.147632 4.339318 4.272039 0.000000 4.011072 1.814185 1.366908 1.365248 4.291808 2.322075 2.871147 0.000000 2.791958 4.537370 2.430548 2.442079 4.233650 1.420416 5.285357 2.723957 0.000000 2.794715 6.736113 4.468789 6.827806 1.534155 4.242956 5.653939 5.824452 5.495313 0.000000 6.723201 2.792881 4.456844 5.395139 5.649844 5.805725 1.535013 4.238005 6.781075 6.818807 0.000000 4.084640 3.953748 2.768100 1.367600 5.259706 2.406047 5.171140 2.310000 1.409529 6.648866 6.543712 0.000000 2.461625 4.812344 2.779520 5.144620 1.101053 2.999159 3.830143 4.032140 4.365449 2.205591 5.098860 5.235988 0.000000 2.461614 4.798083 2.769202 5.135713 1.101017 2.993414 3.814186 4.021870 4.361166 2.205567 5.077918 5.229606 1.788787 0.000000 4.782939 2.464525 2.755755 4.293365 3.811918 3.999654 1.101254 2.991504 5.106166 5.081391 2.204013 5.163225 3.565911 3.071191 0.000000 4.805468 2.464698 2.773690 4.302477 3.832338 4.019574 1.101282 3.001405 5.123883 5.103397 2.204078 5.176581 3.103217 3.570173 1.789132 0.000000 2.946610 5.629328 3.422642 3.428655 4.685929 2.202718 6.326665 3.816115 1.092179 5.741114 7.836898 2.189164 4.940539 4.938617 6.094468 6.113287 0.000000 2.992600 7.301618 4.946076 7.210629 2.195726 4.563125 6.307822 6.294145 5.703855 1.104222 7.491394 6.920129 3.124611 2.561203 5.595124 5.897040 5.826933 0.000000 2.992210 7.311262 4.951916 7.216953 2.195808 4.566724 6.317897 6.300797 5.706854 1.104227 7.506118 6.924778 2.561617 3.124637 5.881858 5.626800 5.828146 1.790294 0.000000 3.789799 6.961751 5.014072 7.442553 2.168762 5.041258 5.620902 6.315478 6.373685 1.105441 6.589456 7.428441 2.553043 2.553332 5.055186 5.073825 6.722180 1.786017 1.786007 0.000000 7.301907 2.988461 4.942251 5.600673 6.316280 6.285805 2.195845 4.561591 7.164574 7.507278 1.104360 6.808783 5.624509 5.880811 3.123297 2.560122 8.231648 8.265160 8.085148 7.295644 0.000000 7.286694 2.988340 4.931919 5.593588 6.303460 6.272769 2.195622 4.554927 7.151658 7.491852 1.104335 6.798478 5.892075 5.591448 2.559617 3.123188 8.217404 8.051993 8.264246 7.282203 1.789532 0.000000 6.948646 3.789651 5.003590 6.284287 5.614790 6.297270 2.172028 5.038955 7.412008 6.588351 1.105546 7.342581 5.069001 5.048676 2.553142 2.553046 8.426169 7.279736 7.294432 6.187526 1.786407 1.786446 0.000000 4.975508 4.774602 3.862568 2.091997 6.292848 3.417646 6.160363 3.291258 2.185566 7.636473 7.470437 1.095134 6.289659 6.284111 6.187077 6.199169 2.545887 7.856996 7.861208 8.458869 7.673634 7.663752 8.322650 0.000000 C8H12N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:10,11,5,7,9,12,6,8,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:24SSN2N2CC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s1s3;s2;s2s3s4;s6;s5;s7;s4s9;s5;s5;s7;s7;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8254157 0.4803623 0.3060240 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= 5460 NPrTT= 26392 LenC2= 4976 LenP2D= 15722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1216.67025320159 -1216.68850998526 -0.018256783671 -1216.91399226091 -0.225482275642 -1216.91917876761 -0.005186506701 -1216.93565495444 -0.016476186832 -1216.93757280478 -0.001917850338 -1216.93767169594 -0.000098891158 -1216.93768492303 -0.000013227096 -1216.93768795273 -0.000003029701 -1216.93765478622 0.000033166517 -1216.93765494722 -0.000000161007 -1216.93765488102 0.000000066207 -1216.93765499560 -0.000000114586 -1216.93765500118 -0.000000005574 -1216.93765500197 -0.000000000798 -1216.93765500197 0.000000000001 -1216.93765500199 -0.000000000015 -1216.93765500 17 1.212747657396e+03 -4.581825913941e+03 1.296242468008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 4.09D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 1.28D+02 2.18D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 1.22D+00 1.49D-01. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 9.89D-04 3.57D-03. 48 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 1.12D-07 4.83D-05. 10 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 1.34D-11 4.35D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 1.67D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.594 -1.909 173.540 -0.048 0.128 68.858 349.016 2.938 320.218 -0.202 0.373 108.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT796S Mon Mar 5 19:37:33 2018 -88.10156 -88.09273 -14.01716 -14.00906 -9.99782 -9.98842 -9.95792 -9.93721 -9.92889 -9.92762 -9.90459 -9.89838 -7.70309 -7.69404 -5.72621 -5.72078 -5.71720 -5.71302 -5.71172 -5.70393 -0.92154 -0.83067 -0.76242 -0.73562 -0.71599 -0.66649 -0.65666 -0.59685 -0.57644 -0.54730 -0.53962 -0.47833 -0.45946 -0.42160 -0.41987 -0.41275 -0.40323 -0.39329 -0.38658 -0.35875 -0.34926 -0.33731 -0.33115 -0.32936 -0.32139 -0.30179 -0.29725 -0.28276 -0.28212 -0.25616 -0.21446 -0.20868 -0.19824 -0.07534 -0.06379 -0.01811 0.00603 0.02375 0.04081 0.06364 0.09142 0.10101 0.10834 0.11580 0.12387 0.14182 0.14468 0.15554 0.16207 0.16661 0.17473 0.17560 0.18085 0.19141 0.19292 0.20429 0.21658 0.24286 0.24652 0.25215 0.26211 0.26583 0.26800 0.27996 0.28105 0.29465 0.29593 0.32050 0.33222 0.34170 0.34529 0.34771 0.36913 0.38424 0.38937 0.41132 0.41900 0.42098 0.43401 0.46254 0.49721 0.51101 0.52471 0.54377 0.55777 0.56042 0.60682 0.60741 0.62037 0.63078 0.66378 0.67236 0.70838 0.72370 0.76315 0.79973 0.81848 0.84542 0.87146 0.89329 0.90223 0.91578 0.94623 0.95497 1.00313 1.02950 1.04734 1.06183 1.06784 1.06965 1.08655 1.12260 1.14091 1.15894 1.17187 1.26353 1.27435 1.30552 1.41221 1.45181 5.11436 5.12698 5.13384 5.14243 5.25358 5.26358 7.39297 7.47712 22.35327 22.43753 22.50766 22.51102 22.52665 22.61570 22.63184 22.67101 31.50047 31.53742 191.64091 191.74091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S N N C C C C C C C C H H H H H H H H H H H H 0.218195 0.271147 0.050214 0.033561 -0.567462 -0.197100 -0.574947 -0.408313 -0.169336 -0.662345 -0.662891 -0.279825 0.272250 0.272270 0.266321 0.266222 0.248842 0.231110 0.231019 0.225181 0.230890 0.231011 0.221510 0.252477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N C C C C C C C C 0.218195 0.271147 0.050214 0.033561 -0.022942 -0.197100 -0.042404 -0.408313 0.079506 0.024965 0.020521 -0.027349 0.00000 -8.77087407e-01 -1.05142810e+00 3.97056142e-04 1.80593576e+02 -1.90916421e+00 1.73540416e+02 -4.77391138e-02 1.27821253e-01 6.88576324e+01 -11.6758 -3.1899 -0.0025 -0.0023 -0.0020 3.5809 30.3774 42.6752 54.8344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3541 42.5889 54.8034 68.3878 77.0237 126.0075 150.2032 167.9681 234.4904 236.0926 240.0399 282.7013 297.4252 362.6340 419.5234 424.5457 479.8802 593.9162 623.5144 630.2561 668.7852 765.2771 776.2825 778.8279 780.4280 824.8556 924.9526 963.9063 994.1170 995.9220 1040.5108 1043.0178 1061.6727 1067.7427 1075.8109 1141.3726 1187.9834 1229.7750 1233.4724 1243.4588 1267.6804 1275.2460 1292.2163 1377.8110 1398.6416 1400.3086 1443.5068 1451.7084 1471.9790 1472.5137 1482.4559 1482.9292 1498.5631 1508.8842 2987.8265 2989.2215 3040.2159 3044.4602 3082.2608 3083.7622 3084.5945 3086.7728 3120.7179 3124.7191 3145.4943 3182.9301 4.1879 2.3037 1.8760 3.5456 2.9401 4.1179 5.8148 11.0187 1.1247 1.1137 4.4524 3.6682 5.1856 5.7951 10.5362 3.6551 10.8010 7.0920 4.7547 4.7296 8.7269 5.8576 1.1210 9.5507 1.1322 1.3349 9.6256 1.4056 1.7945 1.7913 1.2099 1.2096 2.1121 2.2572 1.9037 3.9692 3.8764 1.2349 1.2340 10.1671 1.4123 1.3270 2.2759 1.7968 1.2067 1.2062 1.0851 1.0850 1.0390 1.0389 1.0498 1.0480 5.7882 5.1697 1.0356 1.0357 1.0586 1.0589 1.0979 1.0977 1.1015 1.1015 1.1077 1.1079 1.0908 1.0970 0.0023 0.0025 0.0033 0.0098 0.0103 0.0385 0.0773 0.1832 0.0364 0.0366 0.1512 0.1727 0.2703 0.4490 1.0926 0.3882 1.4655 1.4739 1.0891 1.1069 2.2998 2.0212 0.3980 3.4133 0.4063 0.5351 4.8520 0.7695 1.0449 1.0468 0.7718 0.7753 1.4026 1.5162 1.2982 3.0465 3.2233 1.1003 1.1062 9.2621 1.3372 1.2715 2.2391 2.0097 1.3908 1.3936 1.3321 1.3472 1.3264 1.3273 1.3593 1.3579 7.6585 6.9347 5.4470 5.4525 5.7651 5.7825 6.1455 6.1502 6.1750 6.1838 6.3559 6.3735 6.3588 6.5482 0.1240 0.0643 0.2105 0.0601 5.0288 2.3907 4.4570 0.0766 0.0328 0.1203 0.1415 0.3786 4.7230 6.5294 5.6774 2.5869 1.8963 1.4921 0.4637 5.9395 23.3331 0.4946 1.8820 72.3948 17.4670 40.2868 7.8172 0.1598 1.1882 29.1407 0.0052 0.1133 0.9443 0.3388 11.2430 87.4802 147.7317 0.0014 0.8711 7.3058 43.3997 34.0728 81.3776 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