Gaussian 09 GINC-KIMIK2020 CBGUSER 000264183 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.1399 0 1 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15132.inp" -scrdir="/scratch/" chk=000264183.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 000264183 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 6 3 4 5 9 10 11 12 13 14 15 16 17 7 18 19 8 20 21 22 23 24 1.8589 1.8259 1.5219 1.525 1.5219 1.0985 1.0976 1.0958 1.0985 1.0985 1.0971 1.0958 1.0976 1.0985 1.5245 1.1041 1.1041 1.5287 1.1103 1.1103 1.0958 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 7 7 18 6 6 6 8 8 20 7 7 7 22 22 23 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 105.324 108.8678 102.6965 108.8637 111.9379 112.0455 111.9386 111.8739 111.1455 112.5188 106.942 107.1511 106.8876 112.2079 112.2073 111.0508 107.0859 106.9868 106.9875 112.5183 111.147 111.8731 106.888 107.1491 106.9434 106.2278 110.0397 110.0358 111.4434 111.4434 107.6667 111.0919 110.427 110.4282 109.5301 109.529 105.6898 111.7166 110.941 111.7161 107.3373 107.563 107.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 5 7 18 19 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 61.2083 -179.9949 -61.199 179.897 59.1364 -59.3445 53.6307 173.1002 -67.0629 -59.202 60.2674 -179.8956 174.0963 -66.4343 53.4027 60.304 -60.3224 179.9906 176.9264 56.3 -63.387 -56.314 -176.9404 63.3726 67.0415 -173.1203 -53.6486 -53.4264 66.4118 -174.1165 179.8723 -60.2895 59.1822 179.9798 -58.2846 58.2448 -60.1691 61.5666 178.0959 60.1334 -178.131 -61.6016 60.2618 179.9885 -60.2854 -61.9957 57.731 177.4572 -177.48 -57.7533 61.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 144 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= 3570 NPrTT= 16868 LenC2= 3444 LenP2D= 11577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.28D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00386 0.00434 0.00440 0.00463 0.00468 0.00915 0.03662 0.04196 0.04701 0.05008 0.05127 0.05512 0.05533 0.05538 0.05568 0.05615 0.05717 0.05724 0.05729 0.05820 0.07084 0.08132 0.10316 0.12118 0.12368 0.13554 0.15887 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16039 0.16107 0.16245 0.16523 0.17079 0.18392 0.21242 0.22184 0.22463 0.28171 0.29226 0.30039 0.30200 0.30281 0.31338 0.32572 0.32619 0.33308 0.33384 0.33850 0.33867 0.33874 0.33940 0.33964 0.33993 0.34067 0.34139 0.34149 0.34201 0.34344 0.37935 RFO step: Lambda=-2.85934444D-07. 1 2 3 0.00144295 0.00000137 0.00000000 0.00000102 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.66369 3.58285 2.91567 2.92085 2.91566 2.08570 2.09410 2.08762 2.08760 2.08758 2.09173 2.08764 2.09411 2.08568 2.91214 2.08701 2.08700 2.92130 2.09219 2.09220 2.09026 2.08836 2.09026 1.79914 1.91927 1.80863 1.91909 1.93325 1.94565 1.93336 1.93498 1.91710 1.94895 1.89335 1.89094 1.87671 1.93993 1.93984 1.91336 1.89078 1.88921 1.88927 1.94882 1.91717 1.93498 1.87678 1.89090 1.89338 1.90169 1.89950 1.89947 1.92803 1.92796 1.90674 1.95007 1.90758 1.90754 1.91707 1.91704 1.86243 1.94017 1.93551 1.94013 1.88188 1.88181 1.88188 1.07537 -3.14064 -1.07342 3.14107 1.03762 -1.03877 0.98107 3.07339 -1.12936 -1.00763 1.08469 -3.11806 3.11420 -1.07667 1.00377 1.05329 -1.05413 3.14116 3.11076 1.00335 -1.08455 -1.00404 -3.11145 1.08384 1.12894 -3.07375 -0.98136 -1.00429 1.07621 -3.11459 3.11761 -1.08508 1.00731 3.14110 -1.01662 1.01572 -1.05626 1.06919 3.10153 1.05537 -3.10236 -1.07002 1.04820 -3.14158 -1.04821 -1.07178 1.02162 3.11499 -3.11508 -1.02168 1.07170 -0.00004 0.00000 -0.00003 -0.00008 -0.00002 0.00009 0.00008 0.00010 0.00007 0.00007 0.00006 0.00008 0.00007 0.00010 0.00001 0.00006 0.00007 -0.00002 0.00002 0.00003 0.00007 0.00005 0.00007 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00007 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00004 -0.00002 -0.00002 -0.00005 -0.00008 0.00004 0.00004 0.00002 0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00054 -0.00056 0.00012 0.00005 0.00012 0.00013 0.00012 0.00019 0.00013 0.00013 0.00006 0.00018 0.00011 0.00014 0.00014 0.00014 0.00015 -0.00001 0.00003 0.00003 0.00012 0.00009 0.00012 -0.00017 -0.00004 0.00007 0.00004 0.00010 -0.00021 0.00007 0.00007 0.00025 -0.00005 -0.00017 -0.00013 0.00002 0.00016 0.00016 -0.00002 -0.00013 -0.00009 -0.00010 -0.00002 0.00022 0.00008 -0.00001 -0.00011 -0.00017 0.00000 0.00054 0.00053 -0.00025 -0.00025 -0.00055 0.00013 0.00000 0.00000 0.00001 0.00000 -0.00016 0.00005 -0.00004 0.00005 -0.00003 0.00000 -0.00003 -0.00176 -0.00162 -0.00149 0.00083 0.00081 0.00084 -0.00052 -0.00053 -0.00038 -0.00064 -0.00064 -0.00049 -0.00065 -0.00065 -0.00050 0.00009 0.00003 0.00006 0.00013 0.00007 0.00010 -0.00003 -0.00009 -0.00005 0.00050 0.00062 0.00060 0.00066 0.00079 0.00077 0.00064 0.00077 0.00074 -0.00006 0.00005 -0.00014 0.00045 0.00056 0.00037 -0.00056 -0.00045 -0.00065 0.00004 0.00001 -0.00002 -0.00006 -0.00009 -0.00013 0.00013 0.00010 0.00007 0.00007 0.00022 -0.00024 -0.00040 -0.00024 0.00014 0.00008 0.00007 0.00007 0.00007 0.00010 0.00007 0.00008 0.00014 -0.00011 0.00007 0.00007 -0.00010 0.00006 0.00006 0.00006 0.00003 0.00007 0.00035 0.00012 -0.00001 0.00013 -0.00016 0.00006 -0.00016 0.00020 0.00032 -0.00012 -0.00022 -0.00011 -0.00010 0.00000 0.00000 0.00018 -0.00003 -0.00008 -0.00009 -0.00011 0.00031 0.00020 -0.00010 -0.00010 -0.00022 -0.00027 -0.00009 -0.00010 0.00030 0.00030 -0.00015 0.00008 0.00019 0.00018 -0.00015 -0.00015 -0.00016 0.00002 -0.00014 0.00002 0.00002 0.00005 0.00002 0.00006 -0.00007 -0.00019 0.00023 0.00009 0.00037 -0.00055 -0.00048 -0.00048 -0.00052 -0.00046 -0.00045 -0.00025 -0.00019 -0.00018 0.00000 0.00003 0.00001 0.00006 0.00009 0.00008 -0.00008 -0.00005 -0.00006 0.00047 0.00048 0.00054 0.00018 0.00019 0.00025 0.00045 0.00046 0.00052 0.00004 0.00003 0.00005 -0.00005 -0.00007 -0.00005 0.00015 0.00014 0.00016 0.00006 0.00001 -0.00004 -0.00012 -0.00017 -0.00022 0.00025 0.00020 0.00015 -0.00048 -0.00034 -0.00012 -0.00035 -0.00012 0.00027 0.00020 0.00026 0.00020 0.00020 0.00017 0.00025 0.00019 0.00028 0.00003 0.00021 0.00022 -0.00012 0.00009 0.00009 0.00018 0.00012 0.00018 0.00018 0.00009 0.00006 0.00017 -0.00006 -0.00015 -0.00008 0.00028 0.00057 -0.00017 -0.00038 -0.00023 -0.00009 0.00016 0.00016 0.00016 -0.00015 -0.00017 -0.00018 -0.00013 0.00054 0.00028 -0.00011 -0.00022 -0.00039 -0.00027 0.00045 0.00044 0.00004 0.00004 -0.00069 0.00021 0.00019 0.00019 -0.00014 -0.00015 -0.00032 0.00007 -0.00018 0.00007 0.00000 0.00005 0.00000 -0.00169 -0.00169 -0.00168 0.00106 0.00090 0.00122 -0.00108 -0.00101 -0.00085 -0.00116 -0.00110 -0.00094 -0.00090 -0.00084 -0.00068 0.00008 0.00006 0.00008 0.00019 0.00016 0.00018 -0.00011 -0.00014 -0.00012 0.00097 0.00111 0.00114 0.00085 0.00098 0.00102 0.00110 0.00123 0.00127 -0.00001 0.00008 -0.00009 0.00040 0.00050 0.00032 -0.00040 -0.00031 -0.00048 0.00010 0.00002 -0.00006 -0.00019 -0.00026 -0.00035 0.00038 0.00030 0.00022 3.66322 3.58251 2.91554 2.92050 2.91554 2.08597 2.09430 2.08788 2.08780 2.08779 2.09190 2.08789 2.09430 2.08596 2.91217 2.08722 2.08722 2.92118 2.09228 2.09229 2.09045 2.08848 2.09044 1.79932 1.91935 1.80869 1.91926 1.93319 1.94550 1.93328 1.93525 1.91767 1.94878 1.89297 1.89070 1.87663 1.94008 1.94000 1.91352 1.89063 1.88904 1.88909 1.94870 1.91771 1.93525 1.87667 1.89068 1.89299 1.90142 1.89996 1.89990 1.92807 1.92800 1.90605 1.95028 1.90778 1.90773 1.91693 1.91689 1.86211 1.94024 1.93533 1.94019 1.88187 1.88186 1.88187 1.07368 3.14085 -1.07510 -3.14105 1.03852 -1.03755 0.98000 3.07238 -1.13021 -1.00879 1.08359 -3.11900 3.11330 -1.07750 1.00309 1.05337 -1.05407 3.14124 3.11095 1.00351 -1.08436 -1.00415 -3.11159 1.08372 1.12992 -3.07264 -0.98021 -1.00344 1.07718 -3.11357 3.11871 -1.08386 1.00858 3.14109 -1.01654 1.01563 -1.05586 1.06969 3.10186 1.05497 -3.10267 -1.07050 1.04830 -3.14156 -1.04827 -1.07197 1.02135 3.11465 -3.11471 -1.02138 1.07191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000034 0.005999 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.035102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 6 3 4 5 9 10 11 12 13 14 15 16 17 7 18 19 8 20 21 22 23 24 1.9387 1.896 1.5429 1.5456 1.5429 1.1037 1.1082 1.1047 1.1047 1.1047 1.1069 1.1047 1.1082 1.1037 1.541 1.1044 1.1044 1.5459 1.1071 1.1071 1.1061 1.1051 1.1061 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 7 7 18 6 6 6 8 8 20 7 7 7 22 22 23 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 103.0832 109.9659 103.627 109.956 110.7669 111.4776 110.7735 110.866 109.8419 111.6663 108.4809 108.3427 107.5276 111.1495 111.1445 109.6275 108.3335 108.2438 108.2472 111.6594 109.8456 110.8659 107.5315 108.3405 108.4827 108.9587 108.8335 108.8315 110.4677 110.4639 109.248 111.7307 109.2966 109.294 109.8399 109.8381 106.7094 111.1637 110.8963 111.161 107.8236 107.8196 107.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 6 2 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 5 7 18 19 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 61.6144 180.0545 -61.5024 -180.0299 59.4514 -59.517 56.2113 176.0921 -64.7074 -57.7329 62.1479 -178.6516 178.4307 -61.6885 57.5119 60.349 -60.397 179.9755 178.2337 57.4876 -62.1399 -57.5271 -178.2732 62.0993 64.6837 -176.1129 -56.2276 -57.5413 61.662 -178.4526 178.6259 -62.1707 57.7147 179.972 -58.2483 58.1963 -60.5194 61.2603 177.7048 60.4683 -177.752 -61.3075 60.0573 -179.9994 -60.058 -61.4088 58.5345 178.4759 -178.4811 -58.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.1399 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0.03672 -0.03645 0.00111 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22739 0.97724 1.00882 1.06053 0.87884 1.78862 1.79594 1.81250 0.21256 0.21190 0.20923 0.57392 0.66203 0.87436 0.28068 0.54086 0.95934 1.17441 0.81405 0.71770 0.61420 0.81652 0.86092 0.88514 0.07795 0.02656 0.08568 1.17424 0.81427 0.72577 0.66845 0.92453 0.90913 0.88543 0.22320 0.18931 0.15377 1.17423 0.81426 0.72480 0.68739 0.88527 0.90082 0.93466 0.16184 0.18438 0.22960 1.17424 0.81427 0.72577 0.66844 0.92452 0.90964 0.88492 0.22323 0.19028 0.15275 1.17428 0.81421 0.71999 0.75066 0.84114 0.88318 0.94560 0.08369 0.14270 0.28844 1.17427 0.81430 0.72285 0.60647 0.84531 0.88704 0.93156 0.03619 0.13816 0.18096 1.17423 0.81435 0.72664 0.67308 0.88982 0.90501 0.92376 0.16756 0.19284 0.22185 0.51109 0.25135 0.51326 0.27377 0.51570 0.26306 0.51139 0.25336 0.51139 0.25336 0.51286 0.27288 0.51570 0.26315 0.51326 0.27375 0.51109 0.25135 0.51250 0.24472 0.51250 0.24465 0.51079 0.27340 0.51079 0.27343 0.51468 0.27361 0.51462 0.26178 0.51468 0.27359 -0.0967 -1.5606 -0.0066 1.5636 -55.3214 -61.6946 -60.2824 0.1826 0.0006 -0.0077 3.7780 -2.5951 -1.1829 0.1826 0.0006 -0.0077 -3.1051 -6.3013 -0.1536 0.2070 1.8693 -0.0357 0.4613 -1.7469 -0.0609 -0.0026 -1731.5411 -339.7150 -262.2167 12.2027 0.2122 -13.3961 -0.1484 0.0868 -0.1400 -342.7031 -335.9783 -98.8964 -0.0268 0.0778 -9.2281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.938744 0.000000 2.860438 1.542905 0.000000 2.749501 1.545646 2.541793 0.000000 2.860264 1.542901 2.550356 2.541890 0.000000 1.895963 3.002924 3.368502 4.321954 3.366932 0.000000 2.804985 4.385747 4.792045 5.521493 4.790372 1.541037 0.000000 4.228094 5.557092 5.744833 6.848982 5.743057 2.555113 1.545887 0.000000 3.007259 2.193586 1.103705 2.780542 3.512847 3.695035 4.917670 5.943323 0.000000 3.854711 2.183860 1.108153 2.802510 2.810412 4.382503 5.850957 6.737603 1.794872 0.000000 3.098797 2.204441 1.104723 3.514754 2.803682 2.929249 4.361516 5.064479 1.790529 1.784878 0.000000 2.907862 2.200350 3.510081 1.104710 2.784593 4.593661 5.642428 7.030464 3.794188 3.820455 4.373576 0.000000 2.908270 2.200279 2.784075 1.104701 3.510111 4.594563 5.643632 7.031609 2.565906 3.147782 3.802983 1.791223 0.000000 3.768662 2.182571 2.799347 1.106896 2.799132 5.166686 6.474084 7.720715 3.144371 2.603909 3.818097 1.791989 1.792021 0.000000 3.098256 2.204358 2.803806 3.514775 1.104732 2.927009 4.359198 5.062036 3.815849 3.161866 2.603776 3.803276 4.373478 3.818034 0.000000 3.854624 2.183906 2.810252 2.802878 1.108156 4.381118 5.849438 6.735853 3.824494 2.615305 3.161284 3.148796 3.820571 2.603977 1.784932 0.000000 3.007172 2.193573 3.512841 2.780516 1.103694 3.692904 4.915225 5.940754 4.360928 3.824493 3.815882 2.566346 3.794329 3.143768 1.790504 1.794886 0.000000 2.483199 3.145716 3.662901 4.543256 2.968592 1.104399 2.187406 2.813928 4.261435 4.519709 3.152514 4.719650 5.050642 5.272767 2.288197 3.962886 3.207661 0.000000 2.483165 3.146301 2.970944 4.544217 3.661761 1.104391 2.187352 2.813457 3.210795 3.965215 2.290885 5.050708 4.721400 5.273986 3.150294 4.518832 4.259854 1.800982 0.000000 2.949578 4.657739 5.369931 5.631991 4.928372 2.174435 1.107140 2.185698 5.552483 6.405290 5.079930 5.533866 5.815544 6.629595 4.599862 6.030240 4.801864 2.526059 3.095342 0.000000 2.949050 4.657797 4.930094 5.632277 5.368479 2.174406 1.107145 2.185679 4.804462 6.031939 4.602011 5.814494 5.535393 6.630126 5.077735 6.404151 5.550326 3.095352 2.526272 1.776622 0.000000 4.574396 5.694759 5.974921 7.053490 5.578561 2.822838 2.201806 1.106118 6.360759 6.881931 5.242312 7.177240 7.397975 7.856327 4.775269 6.531605 5.712555 2.630724 3.183825 2.550961 3.111790 0.000000 5.002597 6.503764 6.741529 7.708418 6.739731 3.517702 2.197661 1.105111 6.853621 7.764503 6.106162 7.819983 7.821252 8.635204 6.103724 7.762730 6.850968 3.825400 3.825032 2.528038 2.528035 1.786920 0.000000 4.574011 5.694786 5.580418 7.053684 5.973291 2.822802 2.201772 1.106118 5.715207 6.533651 4.777649 7.397071 7.178414 7.856750 5.239920 6.880420 6.358425 3.184481 2.630165 3.111776 2.550862 1.787687 1.786919 0.000000 3.2435033 0.7523923 0.7182147 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= 119 119 119 119 119 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= 3570 NPrTT= 16868 LenC2= 3426 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.644857828101 -673.727004805911 -0.082146977810 -673.917863860324 -0.190859054412 -673.918166173055 -0.000302312731 -673.922319626919 -0.004153453864 -673.922342574792 -0.000022947873 -673.922349780518 -0.000007205726 -673.922611321787 -0.000261541269 -673.922611499424 -0.000000177637 -673.922611508812 -0.000000009388 -673.922611553807 -0.000000044995 -673.922611555364 -0.000000001556 -673.922611555439 -0.000000000075 -673.922611555445 -0.000000000006 -673.922611555441 0.000000000004 -673.922611555 15 6.716825048724e+02 -2.547564835893e+03 7.208711036148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27413218. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80279031e-02 -6.13972974e-01 -2.58307002e-03 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002290371 0.031054079 0.000112870 -0.000635038 -0.003345444 -0.000011838 -0.005128932 -0.004884566 0.009346226 -0.010507801 0.004688291 0.000014593 -0.005133434 -0.004808077 -0.009391193 0.003539165 -0.011749950 -0.000024332 0.008031618 0.004751692 -0.000005486 0.005731291 0.000650956 0.000004421 0.000380066 0.004241674 0.002032715 -0.006351550 -0.003892472 -0.001111772 0.004825487 -0.003859684 -0.001758097 0.002141424 0.001526786 -0.004436776 0.002142457 0.001489220 0.004450686 -0.005197138 -0.004861007 -0.000020671 0.004814413 -0.003872497 0.001734342 -0.006349018 -0.003898836 0.001081511 0.000379195 0.004256117 -0.001999481 0.002339379 0.000389487 -0.001478015 0.002339221 0.000367540 0.001477943 -0.001908922 -0.001947917 0.000619559 -0.001907664 -0.001939933 -0.000622013 -0.000583029 -0.003805866 -0.005658325 0.005322412 0.003278296 0.000002346 -0.000573971 -0.003827887 0.005640787 0.031054079 0.005487242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.929068264904 -673.929200355756 -0.000132090853 -673.929200978882 -0.000000623126 -673.929201210206 -0.000000231324 -673.929388070557 -0.000186860351 -673.929388295372 -0.000000224815 -673.929388291515 0.000000003856 -673.929388307159 -0.000000015644 -673.929388308264 -0.000000001105 -673.929388308309 -0.000000000045 -673.929388308306 0.000000000003 -673.929388308 11 6.712057757132e+02 -2.526709809647e+03 7.107510429734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27411535. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -88.053229 -9.939127 -9.912523 -9.895502 -9.884953 -9.884940 -9.884853 -9.884775 -7.654173 -5.677647 -5.672998 -5.663060 -0.747118 -0.713796 -0.645285 -0.618213 -0.618016 -0.572462 -0.520036 -0.471536 -0.414040 -0.406875 -0.390959 -0.389291 -0.368779 -0.352910 -0.345809 -0.339088 -0.334760 -0.318618 -0.301267 -0.296125 -0.293452 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22734 0.97790 1.00866 1.06383 0.89364 1.78789 1.79467 1.81232 0.21292 0.21238 0.20949 0.56025 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-0.056575 -0.648808 -0.674853 -0.648892 -0.614548 -0.338451 -0.673479 0.233045 0.205677 0.218496 0.230839 0.230803 0.207635 0.218508 0.205699 0.233052 0.238093 0.238089 0.214642 0.214629 0.208720 0.221490 0.208723 0.00000 -3.24086434e-02 -6.63415008e-01 -2.91342678e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0824 -1.6862 -0.0074 1.6883 -54.7396 -62.1160 -60.5140 0.3818 0.0001 -0.0080 4.3836 -2.9928 -1.3908 0.3818 0.0001 -0.0080 -1.7650 -11.6127 -0.1708 -0.2273 -0.6931 -0.0423 0.5152 -3.1207 -0.0644 -0.0063 -1814.7598 -356.3023 -265.8502 18.7735 0.3231 -9.8990 -0.1938 0.1456 -0.1720 -360.6331 -351.2875 -102.8012 -0.0362 0.1204 -9.7535 0 -673.9293883 7.583E-9 6.056E-5 3.2590953,-2.2250993,-1.0339959,0.2838945,0.0000715,-0.005945 C01 [X(C7H16S1)] -0.0324086 -0.663415 -0.0029134 @ -0.000019084 0.000006222 -0.000006998 0.000064679 0.000066580 -0.000004228 -0.000051703 0.000088313 -0.000175664 0.000146940 -0.000141654 -0.000007779 -0.000058802 0.000082152 0.000180035 -0.000037521 0.000131292 0.000003578 -0.000032820 -0.000064847 -0.000002099 -0.000045385 0.000057570 0.000003771 0.000002350 0.000020166 0.000093916 -0.000058566 -0.000044118 0.000058850 0.000082792 -0.000050621 -0.000001127 -0.000013158 0.000047301 -0.000049375 -0.000015940 0.000051049 0.000054007 -0.000061642 -0.000015998 0.000004273 0.000060196 -0.000059575 -0.000001574 -0.000053777 -0.000040540 -0.000055716 -0.000001712 0.000025111 -0.000100617 0.000010078 -0.000080994 -0.000016601 0.000002987 -0.000096602 0.000024037 0.000021382 0.000030689 -0.000006642 0.000024892 0.000031734 0.000007136 0.000001703 -0.000040225 -0.000058523 0.000031075 0.000036895 -0.000000031 0.000001035 -0.000039899 0.000057372 116.1399 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264183 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19345.inp" -scrdir="/scratch/" chk=000264183-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 000264183 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000062 0.008695 0.003609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.295815e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.8236299185 120 268 120 37 37 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 0 116.1399 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.938743 0.000000 2.860438 1.542905 0.000000 2.749500 1.545646 2.541792 0.000000 2.860264 1.542901 2.550357 2.541889 0.000000 1.895963 3.002924 3.368502 4.321954 3.366932 0.000000 2.804985 4.385747 4.792045 5.521493 4.790372 1.541037 0.000000 4.228094 5.557092 5.744833 6.848982 5.743057 2.555113 1.545887 0.000000 3.007258 2.193586 1.103704 2.780542 3.512846 3.695035 4.917669 5.943323 0.000000 3.854711 2.183859 1.108153 2.802510 2.810412 4.382504 5.850958 6.737604 1.794873 0.000000 3.098797 2.204441 1.104722 3.514753 2.803682 2.929249 4.361516 5.064480 1.790529 1.784878 0.000000 2.907862 2.200351 3.510081 1.104710 2.784593 4.593661 5.642428 7.030465 3.794188 3.820456 4.373576 0.000000 2.908270 2.200280 2.784076 1.104701 3.510111 4.594563 5.643632 7.031609 2.565907 3.147783 3.802983 1.791223 0.000000 3.768661 2.182571 2.799347 1.106897 2.799132 5.166686 6.474084 7.720716 3.144371 2.603908 3.818097 1.791989 1.792021 0.000000 3.098255 2.204358 2.803806 3.514775 1.104732 2.927009 4.359197 5.062036 3.815848 3.161865 2.603776 3.803276 4.373478 3.818034 0.000000 3.854623 2.183906 2.810252 2.802878 1.108155 4.381117 5.849438 6.735853 3.824493 2.615305 3.161283 3.148796 3.820571 2.603976 1.784932 0.000000 3.007172 2.193574 3.512841 2.780516 1.103694 3.692904 4.915225 5.940754 4.360928 3.824493 3.815882 2.566346 3.794330 3.143769 1.790504 1.794886 0.000000 2.483199 3.145716 3.662901 4.543255 2.968593 1.104398 2.187405 2.813928 4.261435 4.519710 3.152514 4.719651 5.050643 5.272767 2.288197 3.962886 3.207661 0.000000 2.483165 3.146301 2.970944 4.544216 3.661760 1.104392 2.187352 2.813457 3.210795 3.965215 2.290885 5.050708 4.721401 5.273986 3.150293 4.518832 4.259854 1.800981 0.000000 2.949578 4.657739 5.369931 5.631991 4.928372 2.174435 1.107139 2.185698 5.552483 6.405291 5.079930 5.533867 5.815545 6.629595 4.599862 6.030240 4.801864 2.526058 3.095342 0.000000 2.949051 4.657797 4.930094 5.632277 5.368479 2.174406 1.107144 2.185678 4.804461 6.031939 4.602011 5.814495 5.535393 6.630126 5.077735 6.404150 5.550326 3.095351 2.526272 1.776622 0.000000 4.574395 5.694758 5.974920 7.053489 5.578561 2.822837 2.201806 1.106118 6.360758 6.881931 5.242311 7.177240 7.397975 7.856327 4.775268 6.531604 5.712555 2.630723 3.183825 2.550960 3.111789 0.000000 5.002597 6.503764 6.741529 7.708418 6.739732 3.517702 2.197662 1.105111 6.853620 7.764503 6.106162 7.819984 7.821253 8.635204 6.103724 7.762730 6.850968 3.825400 3.825032 2.528038 2.528034 1.786920 0.000000 4.574010 5.694785 5.580417 7.053684 5.973291 2.822802 2.201772 1.106118 5.715207 6.533651 4.777649 7.397071 7.178414 7.856750 5.239920 6.880419 6.358425 3.184480 2.630165 3.111776 2.550862 1.787686 1.786919 0.000000 C7H16S 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 0 116.1399 AuxInfo=1/0/N:8,3,4,5,7,6,2,1/E:(2,3,4)/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.2435039 0.7523923 0.7182148 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= 3570 NPrTT= 16868 LenC2= 3426 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.661589757466 -673.735555083309 -0.073965325843 -673.921744370459 -0.186189287151 -673.922800712872 -0.001056342413 -673.929138460883 -0.006337748011 -673.929190166766 -0.000051705883 -673.929198258428 -0.000008091662 -673.929199116810 -0.000000858382 -673.929388893091 -0.000189776281 -673.929389087605 -0.000000194514 -673.929389083349 0.000000004257 -673.929389100377 -0.000000017028 -673.929389100925 -0.000000000548 -673.929389100977 -0.000000000052 -673.929389100976 0.000000000000 -673.929389101 15 6.712057857351e+02 -2.526709866062e+03 7.107510613079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27411739. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27410591. 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= 7260 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= 4.09D-15 1.33D-09 XBig12= 1.23D+02 5.70D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 1.17D+01 8.00D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 1.62D-02 2.08D-02. 71 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 3.92D-06 2.37D-04. 25 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 2.79D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 1.83D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.591 0.771 85.603 -0.002 -0.001 77.256 181.013 4.287 148.564 -0.006 -0.007 121.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540.500S 2018-02-27T06:44:58.000+01:00 -88.05323 -9.93913 -9.91252 -9.89550 -9.88495 -9.88494 -9.88485 -9.88478 -7.65417 -5.67765 -5.67300 -5.66306 -0.74712 -0.71380 -0.64529 -0.61821 -0.61802 -0.57246 -0.52004 -0.47154 -0.41404 -0.40687 -0.39096 -0.38929 -0.36878 -0.35291 -0.34581 -0.33909 -0.33476 -0.31862 -0.30127 -0.29613 -0.29345 -0.28660 -0.27170 -0.24636 -0.17305 0.01366 0.03137 0.07753 0.09936 0.10917 0.11534 0.11860 0.12488 0.12986 0.15361 0.16031 0.16542 0.16588 0.17218 0.17562 0.18786 0.18818 0.19815 0.20419 0.20608 0.21095 0.21920 0.25441 0.25632 0.27702 0.27905 0.28728 0.28834 0.29502 0.31810 0.32473 0.32830 0.34445 0.36731 0.38081 0.38418 0.39923 0.41317 0.45392 0.45877 0.46845 0.49918 0.50579 0.59931 0.62074 0.64848 0.68693 0.79967 0.85826 0.89666 0.91847 0.94771 0.95520 0.97264 0.97658 1.02186 1.03424 1.05816 1.06501 1.08445 1.08932 1.10790 1.11553 1.13752 1.16060 1.20227 1.23393 1.24890 1.26688 1.27356 1.35964 5.17813 5.19481 5.33715 7.43882 22.47912 22.51680 22.61557 22.62961 22.64114 22.65001 22.66147 191.67778 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 C C C C C C C H H H H H H H H H H H H H H H H 0.127440 -0.056548 -0.648802 -0.674865 -0.648882 -0.614550 -0.338449 -0.673482 0.233044 0.205676 0.218491 0.230841 0.230807 0.207640 0.218502 0.205696 0.233048 0.238093 0.238089 0.214643 0.214630 0.208721 0.221491 0.208724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.127440 -0.056548 0.008409 -0.005577 0.008365 -0.138367 0.090824 -0.034546 0.00000 4.04869318e-02 6.63005892e-01 -2.97158162e-04 1.24590972e+02 7.70818586e-01 8.56033549e+01 -2.33487761e-03 -1.02449506e-03 7.72555530e+01 -17.5612 -0.0034 -0.0028 0.0011 3.8796 10.7085 22.2261 53.8483 105.5174 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 -7.1689 52.6218 105.4948 107.5724 198.1528 222.6090 244.7714 252.3779 252.7483 271.6869 287.4400 335.5878 383.7957 386.0513 405.7305 540.7731 707.0771 751.6499 799.9310 859.8874 898.9165 925.6549 930.9800 949.6824 1020.6995 1020.7754 1038.7120 1047.6280 1101.9184 1167.7917 1214.3191 1234.3811 1236.2186 1236.7343 1285.3394 1332.8079 1375.7217 1376.2988 1390.3062 1400.8207 1450.3030 1454.9103 1462.5060 1465.1978 1474.7178 1476.3124 1476.8785 1478.3338 1486.1359 1492.4451 2969.6052 2972.6804 2976.3515 2977.7095 2990.1271 3004.5210 3036.1455 3059.5943 3064.2082 3069.2330 3072.9585 3077.2137 3084.7947 3085.9562 3091.8664 3094.3968 1.6416 3.3840 3.4637 2.4077 1.0418 1.1082 3.2335 1.1047 1.3975 1.6143 2.5938 2.7721 3.5381 2.3903 2.6157 3.6728 5.0889 1.0826 3.0783 1.1861 1.9556 1.5813 1.5932 1.2015 1.4192 1.4199 1.1530 2.7851 2.1524 1.9481 1.4494 3.0505 2.8908 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