Gaussian 09 GINC-KIMIK2023 CBGUSER 000138390 EM64L-G09RevD.01 12-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 84.0749 0 1 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9450.inp" -scrdir="/scratch/" chk=000138390.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 000138390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 2 3 6 8 4 7 9 5 10 11 5 12 13 14 15 7 16 17 1.5474 1.5295 1.5175 1.0961 1.5294 1.5175 1.0961 1.525 1.0945 1.0967 1.525 1.0967 1.0944 1.0938 1.0965 1.3455 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 7 2 2 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 6 8 6 8 8 4 7 9 7 9 9 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 7 16 16 6 17 17 106.1556 86.1848 115.2919 117.7201 113.1231 115.1981 106.1499 86.1864 115.2827 117.7079 113.1392 115.2009 105.0175 112.5487 109.6102 112.1695 109.5312 107.9247 105.0262 109.6042 112.5466 109.529 112.1736 107.922 103.6925 112.4581 110.1854 112.4582 110.1866 107.8464 93.8149 132.6879 133.4972 93.8139 132.6837 133.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 3 3 8 8 1 1 1 7 7 7 9 9 9 1 1 4 4 9 9 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 4 7 9 4 7 9 4 7 9 5 10 11 5 10 11 5 10 11 7 16 7 16 7 16 5 12 13 5 12 13 5 12 13 6 17 6 17 6 17 4 14 15 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 2 17 2 17 -0.0031 117.7614 -126.1053 -117.7802 -0.0157 116.1176 126.0889 -116.1465 -0.0133 -22.2732 -144.5779 95.3101 71.9684 -50.3363 -170.4483 -149.6713 88.024 -32.088 0.0177 -179.9763 -106.2412 73.7649 116.2385 -63.7554 22.2798 -95.3028 144.594 -71.9566 170.4608 50.3576 149.6729 32.0903 -88.0129 0.0177 179.9858 106.27 -73.7619 -116.194 63.774 36.1111 157.8574 -81.7924 158.6613 -79.5925 40.7577 -81.5258 40.2204 160.5706 -36.1168 -157.863 81.7859 81.5169 -40.2293 -160.5804 -158.6725 79.5813 -40.7697 -0.0181 -179.9857 179.9758 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1948 LenP2D= 7585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.15D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00514 0.01110 0.01596 0.01916 0.02286 0.02944 0.03692 0.04301 0.04608 0.05216 0.05408 0.05708 0.06064 0.06507 0.06615 0.07013 0.07124 0.07161 0.07611 0.08551 0.09437 0.11008 0.15105 0.15983 0.16463 0.17485 0.22707 0.26658 0.27068 0.28505 0.28922 0.29969 0.30718 0.34022 0.34053 0.34076 0.34119 0.34277 0.34304 0.34424 0.34851 0.35407 0.35511 0.50914 RFO step: Lambda=-2.60147515D-07. 1 2 0.00050241 0.00000025 0.00000031 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.03363 2.93005 2.91385 2.08758 2.93005 2.91386 2.08757 2.93920 2.08964 2.09364 2.93919 2.09364 2.08965 2.08799 2.08944 2.58470 2.06870 2.06870 1.84727 1.49369 2.03365 2.03578 1.98055 2.01577 1.84731 1.49368 2.03361 2.03584 1.98055 2.01570 1.82863 1.96750 1.90727 1.96569 1.91551 1.87870 1.82863 1.90727 1.96752 1.91548 1.96571 1.87870 1.81575 1.96612 1.91904 1.96612 1.91902 1.87775 1.64790 2.30184 2.33321 1.64791 2.30184 2.33321 0.00009 2.03278 -2.21972 -2.03252 0.00016 2.03085 2.21989 -2.03062 0.00007 -0.39726 -2.54067 1.65432 1.22632 -0.91709 -3.00528 -2.64864 1.49113 -0.59706 -0.00018 3.12049 -1.84181 1.27885 2.04783 -1.11469 0.39711 -1.65443 2.54055 -1.22651 3.00513 0.91693 2.64849 0.59695 -1.49126 -0.00018 -3.12057 1.84150 -1.27889 -2.04813 1.11466 0.64940 2.78404 -1.40497 2.79397 -1.35457 0.73960 -1.39655 0.73810 2.83227 -0.64933 -2.78397 1.40505 1.39660 -0.73805 -2.83221 -2.79394 1.35460 -0.73956 0.00019 3.11996 -3.11986 -0.00009 0.00002 0.00004 -0.00006 -0.00007 0.00004 -0.00007 -0.00006 -0.00001 -0.00010 0.00003 -0.00001 0.00003 -0.00011 -0.00011 0.00000 0.00015 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00011 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00007 0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00007 0.00001 0.00004 -0.00001 0.00003 -0.00006 0.00010 -0.00007 -0.00001 -0.00001 -0.00006 0.00004 -0.00007 0.00010 -0.00001 0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00007 -0.00003 0.00009 0.00001 0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00012 -0.00009 -0.00003 -0.00017 -0.00014 -0.00003 -0.00017 -0.00014 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00008 0.00011 0.00002 0.00013 0.00016 0.00001 0.00013 0.00016 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00007 0.00012 0.00011 0.00008 0.00013 0.00012 0.00003 -0.00002 -0.00001 -0.00008 -0.00013 -0.00011 -0.00007 -0.00012 -0.00010 0.00001 -0.00004 0.00005 0.00000 0.00015 0.00021 -0.00018 -0.00018 0.00019 -0.00020 -0.00017 -0.00013 -0.00030 0.00013 -0.00011 0.00013 -0.00030 -0.00029 0.00004 0.00024 -0.00009 -0.00009 -0.00020 0.00000 -0.00018 0.00022 -0.00016 0.00028 -0.00029 0.00002 -0.00011 0.00009 -0.00016 0.00041 0.00022 0.00011 -0.00004 0.00040 -0.00020 -0.00048 0.00022 -0.00003 0.00006 -0.00013 0.00036 -0.00047 -0.00052 0.00004 0.00040 0.00005 0.00042 -0.00036 -0.00001 -0.00029 0.00028 -0.00001 -0.00027 0.00029 -0.00023 -0.00015 0.00031 -0.00045 -0.00037 0.00009 -0.00074 -0.00065 -0.00020 -0.00029 -0.00099 -0.00043 -0.00033 -0.00102 -0.00046 0.00021 -0.00049 0.00007 0.00041 -0.00021 0.00063 0.00001 0.00026 -0.00036 0.00066 0.00071 0.00129 0.00077 0.00081 0.00139 0.00017 0.00022 0.00080 0.00041 0.00045 0.00010 0.00014 0.00047 0.00051 0.00059 0.00033 0.00018 0.00109 0.00084 0.00069 0.00061 0.00035 0.00021 -0.00075 -0.00049 -0.00036 -0.00073 -0.00047 -0.00034 -0.00118 -0.00092 -0.00079 -0.00043 -0.00048 0.00022 0.00017 0.00026 0.00017 -0.00020 -0.00021 0.00015 -0.00021 -0.00020 -0.00014 -0.00030 0.00011 -0.00011 0.00011 -0.00031 -0.00033 0.00001 0.00022 -0.00010 -0.00010 -0.00021 -0.00002 -0.00014 0.00015 -0.00014 0.00033 -0.00029 -0.00001 -0.00008 0.00002 -0.00014 0.00045 0.00021 0.00014 -0.00010 0.00050 -0.00027 -0.00048 0.00021 -0.00009 0.00009 -0.00020 0.00046 -0.00048 -0.00047 0.00005 0.00037 0.00006 0.00039 -0.00035 0.00002 -0.00033 0.00030 0.00001 -0.00032 0.00030 -0.00022 -0.00022 0.00028 -0.00036 -0.00036 0.00014 -0.00070 -0.00069 -0.00020 -0.00027 -0.00111 -0.00052 -0.00035 -0.00119 -0.00061 0.00018 -0.00066 -0.00007 0.00040 -0.00025 0.00063 -0.00002 0.00028 -0.00037 0.00063 0.00080 0.00140 0.00078 0.00095 0.00155 0.00019 0.00035 0.00096 0.00040 0.00049 0.00007 0.00017 0.00043 0.00052 0.00056 0.00035 0.00019 0.00117 0.00096 0.00080 0.00070 0.00049 0.00033 -0.00072 -0.00051 -0.00037 -0.00081 -0.00060 -0.00046 -0.00125 -0.00104 -0.00089 -0.00042 -0.00052 0.00027 0.00016 3.03389 2.93022 2.91365 2.08737 2.93021 2.91365 2.08737 2.93906 2.08934 2.09375 2.93908 2.09375 2.08934 2.08766 2.08945 2.58492 2.06860 2.06860 1.84706 1.49367 2.03350 2.03593 1.98040 2.01610 1.84702 1.49368 2.03353 2.03587 1.98041 2.01615 1.82884 1.96763 1.90717 1.96620 1.91524 1.87822 1.82884 1.90717 1.96761 1.91528 1.96617 1.87822 1.81528 1.96617 1.91940 1.96618 1.91941 1.87739 1.64792 2.30152 2.33351 1.64792 2.30152 2.33351 -0.00013 2.03256 -2.21944 -2.03288 -0.00020 2.03099 2.21919 -2.03131 -0.00012 -0.39753 -2.54178 1.65380 1.22597 -0.91828 -3.00589 -2.64846 1.49047 -0.59713 0.00022 3.12023 -1.84118 1.27883 2.04811 -1.11507 0.39774 -1.65364 2.54195 -1.22573 3.00608 0.91848 2.64868 0.59730 -1.49030 0.00022 -3.12008 1.84158 -1.27873 -2.04771 1.11517 0.64996 2.78440 -1.40478 2.79514 -1.35361 0.74040 -1.39585 0.73859 2.83260 -0.65005 -2.78448 1.40468 1.39578 -0.73865 -2.83267 -2.79519 1.35356 -0.74045 -0.00023 3.11943 -3.11959 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000032 0.002325 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 2 3 6 8 4 7 9 5 10 11 5 12 13 14 15 7 16 17 1.6053 1.5505 1.5419 1.1047 1.5505 1.5419 1.1047 1.5554 1.1058 1.1079 1.5554 1.1079 1.1058 1.1049 1.1057 1.3678 1.0947 1.0947 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 7 2 2 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 6 8 6 8 8 4 7 9 7 9 9 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 7 16 16 6 17 17 105.8406 85.5822 116.5193 116.6417 113.477 115.4951 105.8432 85.5817 116.5175 116.6453 113.4773 115.4912 104.7727 112.7292 109.2783 112.626 109.7506 107.6416 104.7726 109.2783 112.7305 109.7488 112.6267 107.6415 104.035 112.6504 109.9528 112.6503 109.952 107.587 94.418 131.8859 133.6832 94.4181 131.8856 133.6831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 3 3 8 8 1 1 1 7 7 7 9 9 9 1 1 4 4 9 9 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 4 7 9 4 7 9 4 7 9 5 10 11 5 10 11 5 10 11 7 16 7 16 7 16 5 12 13 5 12 13 5 12 13 6 17 6 17 6 17 4 14 15 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 2 17 2 0.0054 116.4695 -127.1806 -116.455 0.0091 116.3591 127.1901 -116.3458 0.0041 -22.7613 -145.5697 94.7855 70.2632 -52.5452 -172.1899 -151.7561 85.4355 -34.2092 -0.0103 178.7907 -105.5281 73.273 117.3318 -63.8672 22.7526 -94.7921 145.5626 -70.2737 172.1815 52.5362 151.7473 34.2026 -85.4427 -0.0103 -178.7957 105.5103 -73.275 -117.3495 63.8652 37.2076 159.5138 -80.499 160.0828 -77.6109 42.3762 -80.0162 42.2901 162.2772 -37.2037 -159.51 80.5035 80.0191 -42.2872 -162.2737 -160.0809 77.6129 -42.3737 0.0107 178.7603 -178.755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.547400 0.000000 1.529542 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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 H 1S|2S|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 1.17432 0.81410 0.73271 0.55775 0.86838 0.86653 0.89633 0.06187 0.06549 0.16431 1.17432 0.81410 0.73271 0.55772 0.86843 0.86653 0.89633 0.06191 0.06548 0.16432 1.17427 0.81423 0.72781 0.60641 0.86942 0.90161 0.90610 0.10305 0.16227 0.18151 1.17427 0.81423 0.72782 0.60632 0.86947 0.90167 0.90613 0.10302 0.16229 0.18149 1.17426 0.81425 0.72715 0.60059 0.91915 0.84923 0.91047 0.24296 0.05088 0.15475 1.17449 0.81406 0.76251 0.49039 0.83006 0.93294 0.81613 0.18125 0.09526 0.17586 1.17449 0.81406 0.76251 0.49039 0.83005 0.93295 0.81615 0.18126 0.09526 0.17585 0.52052 0.23771 0.52052 0.23768 0.51860 0.25583 0.51869 0.27577 0.51869 0.27578 0.51866 0.25569 0.52005 0.25498 0.51791 0.26023 0.51874 0.23429 0.51874 0.23428 -0.3414 -0.0002 0.1532 0.3741 -43.3138 -41.9535 -42.4247 -0.0003 -1.2641 0.0003 -0.7498 0.6105 0.1393 -0.0003 -1.2641 0.0003 4.1030 -0.0017 3.3620 5.7378 0.0014 -2.1674 3.2358 -0.0013 -1.8720 -0.0002 -439.8954 -281.3893 -144.5558 0.0022 -10.5751 -0.0015 -0.0011 0.8342 -0.0016 -115.4293 -94.4230 -67.2687 0.0001 -3.5181 -0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.605326 0.000000 1.550516 2.517940 0.000000 2.517983 1.550516 2.451857 0.000000 2.460302 2.460296 1.555357 1.555353 0.000000 1.541943 2.138532 2.631694 3.206105 3.118215 0.000000 2.138526 1.541950 3.206235 2.631750 3.118390 1.367765 0.000000 1.104698 2.319714 2.233651 3.368126 3.416452 2.250408 2.934093 0.000000 2.319691 1.104697 3.368014 2.233653 3.416414 2.934194 2.250366 2.591788 0.000000 2.225263 3.443911 1.105791 3.431424 2.228284 2.890439 3.773837 2.783606 4.347690 0.000000 2.183087 3.048251 1.107908 2.853167 2.193449 3.556589 4.062771 2.433166 3.636908 1.786842 0.000000 3.048354 2.183086 2.853171 1.107907 2.193422 4.062721 3.556620 3.637125 2.433140 3.914977 2.819542 0.000000 3.443926 2.225281 3.431427 1.105794 2.228291 3.773638 2.890473 4.347773 2.783673 4.303637 3.914988 1.786842 0.000000 3.434856 3.434840 2.227917 2.227913 1.104915 4.203016 4.203188 4.275889 4.275828 2.724915 2.470063 2.470014 2.724936 0.000000 2.869366 2.869391 2.194397 2.194382 1.105684 2.960948 2.961191 3.937439 3.937458 2.472892 3.091047 3.091013 2.472875 1.783718 0.000000 2.414528 3.233141 3.277854 4.219600 3.882622 1.094711 2.266597 2.914773 3.995046 3.173219 4.231317 5.101354 4.739455 4.911101 3.534024 0.000000 3.233134 2.414530 4.219774 3.277931 3.882874 2.266596 1.094710 3.994919 2.914708 4.739727 5.101433 4.231336 3.173291 4.911363 3.534394 2.879931 0.000000 4.3359532 2.9957844 2.3028108 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1946 LenP2D= 7565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.35D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -272.122371122174 -272.167043849572 -0.044672727398 -272.290093200388 -0.123049350816 -272.290700663720 -0.000607463333 -272.291380365070 -0.000679701350 -272.291392949942 -0.000012584872 -272.291393567547 -0.000000617606 -272.291391897350 0.000001670197 -272.291391958228 -0.000000060877 -272.291391949511 0.000000008716 -272.291391999933 -0.000000050422 -272.291392000631 -0.000000000698 -272.291392000665 -0.000000000034 -272.291392000665 0.000000000000 -272.291392001 14 2.713001871028e+02 -1.236282966698e+03 3.904287654794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9356455. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34302138e-01 -6.21987183e-05 6.02548225e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000867844 0.020952084 0.010315490 -0.000883191 -0.020892788 0.010272276 -0.001245014 0.011209286 0.000156461 -0.001303356 -0.011186790 0.000247407 -0.005028990 0.000012932 -0.008673142 0.007135030 0.020956036 -0.006819448 0.007172132 -0.020947328 -0.006769141 0.001505399 0.004144121 0.004349123 0.001501050 -0.004158681 0.004341268 -0.000443219 0.006986095 -0.002482956 -0.003642239 0.002261527 0.005804751 -0.003654593 -0.002261342 0.005803144 -0.000444966 -0.007075451 -0.002549280 -0.006781250 -0.000001426 -0.002067259 0.001499773 -0.000000575 -0.005804753 0.002737927 0.005009602 -0.003059163 0.002743351 -0.005007301 -0.003064776 0.020956036 0.007643099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -272.296422811943 -272.296469968436 -0.000047156493 -272.296469619563 0.000000348873 -272.296470639240 -0.000001019677 -272.296462174007 0.000008465234 -272.296462237565 -0.000000063559 -272.296462232547 0.000000005019 -272.296462240544 -0.000000007997 -272.296462241386 -0.000000000842 -272.296462241402 -0.000000000016 -272.296462241406 -0.000000000004 -272.296462241 11 2.707879794037e+02 -1.226561409182e+03 3.858989729061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9355951. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 -9.897379 -9.897338 -9.894870 -9.894401 -9.886119 -9.886110 -9.883222 -0.788269 -0.694718 -0.635883 -0.580371 -0.527883 -0.499606 -0.442483 -0.436958 -0.411729 -0.408033 -0.351322 -0.328845 -0.301523 -0.300661 -0.288079 -0.271088 -0.259446 -0.256430 -0.209197 -0.020145 0.087385 0.095298 0.113534 0.121868 0.129167 0.133913 0.141788 0.143886 0.154140 0.174034 0.201012 0.204888 0.212142 0.225383 0.236691 0.248469 0.276983 0.278828 0.290958 0.291669 0.305008 0.323743 0.335088 0.337737 0.379711 0.386909 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89 90 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 1.17441 0.81413 0.73140 0.58456 0.85637 0.84745 0.88533 0.06416 0.08445 0.15664 1.17441 0.81413 0.73140 0.58456 0.85636 0.84744 0.88535 0.06414 0.08443 0.15665 1.17433 0.81426 0.72634 0.62580 0.86066 0.89045 0.89706 0.10738 0.16070 0.17345 1.17433 0.81426 0.72634 0.62580 0.86066 0.89046 0.89706 0.10739 0.16069 0.17344 1.17433 0.81427 0.72574 0.62267 0.91176 0.83414 0.90049 0.23395 0.06117 0.15356 1.17454 0.81409 0.76252 0.50290 0.81681 0.92242 0.81306 0.18468 0.09405 0.17786 1.17454 0.81409 0.76252 0.50291 0.81682 0.92242 0.81304 0.18467 0.09405 0.17786 0.51644 0.25261 0.51644 0.25261 0.51355 0.26951 0.51397 0.28465 0.51397 0.28465 0.51355 0.26950 0.51533 0.26699 0.51382 0.26763 0.51424 0.24487 0.51424 0.24487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H -0.198893 -0.198879 -0.430418 -0.430423 -0.432073 -0.262928 -0.262929 0.230953 0.230946 0.216940 0.201377 0.201378 0.216945 0.217676 0.218551 0.240891 0.240887 0.00000 -1.44551455e-01 -8.21414658e-06 3.86348963e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3674 0.0000 0.0982 0.3803 -43.6687 -41.7585 -42.5332 -0.0001 -1.3091 -0.0001 -1.0152 0.8950 0.1203 -0.0001 -1.3091 -0.0001 3.2463 -0.0014 2.8010 5.6601 -0.0022 -2.5922 3.3076 0.0006 -1.9715 -0.0002 -447.7195 -292.4488 -150.2199 -0.0021 -10.3675 0.0012 0.0025 0.5692 0.0016 -118.0959 -95.6991 -69.6498 0.0005 -3.7363 0.0023 0 -272.2964622 7.349E-9 6.741E-5 -0.7547964,0.6653737,0.0894227,-0.0000494,-0.9732982,-0.000052 C01 [X(C7H10)] -0.1445515 -0.0000082 0.0386349 @ 0.000136783 0.000093132 -0.000015919 0.000177432 -0.000096774 0.000011130 0.000017030 -0.000021429 -0.000135915 0.000016743 0.000025968 -0.000134579 -0.000090417 0.000001026 0.000059836 0.000010910 0.000137852 0.000019560 -0.000017685 -0.000138537 -0.000006858 -0.000042868 -0.000039017 -0.000047773 -0.000048209 0.000035192 -0.000043553 -0.000031597 -0.000045179 0.000120653 -0.000026213 0.000025647 0.000021874 -0.000023464 -0.000027221 0.000023205 -0.000029826 0.000047945 0.000121732 0.000114185 -0.000000130 -0.000014671 -0.000063138 0.000001795 -0.000022407 -0.000049945 0.000004408 0.000022304 -0.000049722 -0.000004677 0.000021380 84.0749 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000138390 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31884.inp" -scrdir="/scratch/" chk=000138390-Freq.chk nprocshared=8 mem=21GB #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 000138390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000173 0.000066 0.003025 0.001006 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.185289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.5779825113 90 208 90 26 26 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.605325 0.000000 1.550516 2.517940 0.000000 2.517983 1.550516 2.451858 0.000000 2.460302 2.460296 1.555358 1.555353 0.000000 1.541943 2.138532 2.631693 3.206105 3.118215 0.000000 2.138526 1.541950 3.206236 2.631751 3.118391 1.367765 0.000000 1.104698 2.319714 2.233650 3.368126 3.416452 2.250407 2.934094 0.000000 2.319691 1.104697 3.368014 2.233653 3.416415 2.934194 2.250367 2.591788 0.000000 2.225263 3.443910 1.105791 3.431424 2.228284 2.890439 3.773838 2.783606 4.347690 0.000000 2.183087 3.048251 1.107908 2.853168 2.193450 3.556589 4.062772 2.433166 3.636908 1.786842 0.000000 3.048354 2.183086 2.853171 1.107908 2.193423 4.062721 3.556621 3.637125 2.433140 3.914977 2.819542 0.000000 3.443926 2.225281 3.431428 1.105794 2.228291 3.773639 2.890473 4.347773 2.783674 4.303637 3.914989 1.786843 0.000000 3.434856 3.434840 2.227918 2.227913 1.104915 4.203016 4.203189 4.275889 4.275829 2.724915 2.470063 2.470014 2.724936 0.000000 2.869366 2.869391 2.194398 2.194382 1.105684 2.960949 2.961192 3.937439 3.937459 2.472892 3.091047 3.091013 2.472875 1.783718 0.000000 2.414528 3.233140 3.277854 4.219601 3.882623 1.094711 2.266597 2.914773 3.995046 3.173220 4.231317 5.101354 4.739455 4.911102 3.534024 0.000000 3.233134 2.414530 4.219774 3.277931 3.882873 2.266596 1.094709 3.994919 2.914708 4.739727 5.101433 4.231336 3.173291 4.911363 3.534394 2.879931 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,3,4,6,7,1,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3/rA:17CCCCCC3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;; 4.3359527 2.9957843 2.3028106 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= 1953 NPrTT= 9768 LenC2= 1946 LenP2D= 7565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.35D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -272.144698351978 -272.185229409068 -0.040531057090 -272.295291383497 -0.110061974429 -272.295772586789 -0.000481203292 -272.296462680127 -0.000690093338 -272.296474997477 -0.000012317350 -272.296475617615 -0.000000620138 -272.296459510329 0.000016107286 -272.296459568319 -0.000000057991 -272.296459545083 0.000000023236 -272.296459581973 -0.000000036890 -272.296459582477 -0.000000000505 -272.296459582507 -0.000000000030 -272.296459582508 0.000000000000 -272.296459583 14 2.707879908387e+02 -1.226561392821e+03 3.858989598887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9356283. IVT= 44296 IEndB= 44296 NGot= 2818572288 MDV= 2810141433 LenX= 2810141433 LenY= 2810132892 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9354241. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.08D-15 1.85D-09 XBig12= 1.09D+02 7.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.08D-15 1.85D-09 XBig12= 3.72D+01 2.20D+00. 51 vectors produced by pass 2 Test12= 3.08D-15 1.85D-09 XBig12= 1.09D-01 6.69D-02. 51 vectors produced by pass 3 Test12= 3.08D-15 1.85D-09 XBig12= 2.33D-05 1.25D-03. 22 vectors produced by pass 4 Test12= 3.08D-15 1.85D-09 XBig12= 5.90D-10 5.06D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.85D-09 XBig12= 9.02D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 229 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.960 -0.002 74.218 4.043 0.002 58.346 102.731 -0.008 141.558 9.359 0.007 96.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT226.300S 2017-07-12T15:29:21.000+02:00 -9.89738 -9.89734 -9.89487 -9.89440 -9.88612 -9.88611 -9.88322 -0.78827 -0.69472 -0.63588 -0.58037 -0.52788 -0.49961 -0.44248 -0.43696 -0.41173 -0.40803 -0.35132 -0.32884 -0.30152 -0.30066 -0.28808 -0.27109 -0.25945 -0.25643 -0.20920 -0.02015 0.08739 0.09530 0.11353 0.12187 0.12917 0.13391 0.14179 0.14388 0.15414 0.17403 0.20101 0.20489 0.21214 0.22538 0.23669 0.24847 0.27698 0.27883 0.29096 0.29167 0.30501 0.32374 0.33509 0.33774 0.37971 0.38691 0.39500 0.40192 0.42575 0.43853 0.46020 0.47075 0.48325 0.49330 0.50672 0.54618 0.55866 0.59495 0.69079 0.71171 0.87479 0.91004 0.92241 0.99827 1.02162 1.04790 1.07134 1.10957 1.13753 1.15652 1.18456 1.20562 1.21381 1.28679 1.33626 1.47188 22.40480 22.51873 22.57445 22.62700 22.66071 22.67089 22.73096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H -0.198896 -0.198882 -0.430413 -0.430418 -0.432072 -0.262929 -0.262930 0.230954 0.230947 0.216939 0.201375 0.201376 0.216944 0.217676 0.218548 0.240892 0.240888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.032059 0.032065 -0.012099 -0.012098 0.004152 -0.022037 -0.022042 0.00000 1.44781799e-01 1.25565870e-05 3.77781038e-02 6.89598403e+01 -1.97818155e-03 7.42177537e+01 4.04302334e+00 1.57039420e-03 5.83464873e+01 -12.7256 -4.0195 -0.0006 -0.0004 0.0004 16.5517 186.9954 221.9444 343.5219 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 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 186.9606 221.9423 343.5213 389.0569 559.7516 623.3389 743.5709 798.0076 806.2094 836.5142 878.6205 880.3865 889.9787 930.4736 939.1976 955.0154 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