Gaussian 09 GINC-KIMIK2032 CBGUSER 000219360 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30825.inp" -scrdir="/scratch/" chk=000219360.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 000219360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 5 9 9 4 6 7 10 5 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.4852 1.3594 1.2096 1.5441 1.5336 1.5313 1.1213 1.5289 1.1111 1.107 1.5196 1.1145 1.0961 1.0943 1.0958 1.0943 1.0949 1.1005 1.0981 1.0975 1.0961 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 3 5 5 11 1 1 1 4 4 8 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 1 1 2 1 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 9 9 9 9 6 7 10 7 10 10 5 11 12 11 12 12 4 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 23 23 119.6042 111.3444 111.6906 106.798 110.9721 107.862 107.9481 114.2282 109.302 109.04 108.6371 110.2346 104.9878 105.0985 103.9231 107.8679 114.3789 112.803 111.9064 111.8488 111.656 111.0549 107.6208 106.8773 107.539 111.5951 111.3573 112.0394 107.5861 107.1142 106.8775 111.5773 111.258 111.3097 106.7231 107.9939 107.7652 123.2586 107.6068 129.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 23 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 8 13 2 23 1 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 8 13 1 8 13 1 8 13 20 21 22 20 21 22 20 21 22 115.0979 -124.4145 -5.4819 0.0974 -179.9336 179.962 -62.571 175.4965 61.2448 62.1086 -59.824 -174.0756 179.9155 57.9829 -56.2687 66.4056 -54.2659 -174.2852 -58.6764 -179.348 60.6328 -176.7271 62.6014 -57.4179 57.3037 177.5482 -62.8077 -177.8093 -57.5648 62.0792 -59.8109 60.4336 -179.9223 -111.0204 135.6586 6.2483 11.2763 -102.0447 128.5451 125.8079 12.4869 -116.9233 -55.9777 63.0922 -176.6973 58.0375 177.1074 -62.6822 -172.1071 -53.0372 67.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3322 LenP2D= 11920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.35D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00245 0.00295 0.00371 0.00386 0.00471 0.02403 0.03508 0.03617 0.03715 0.04068 0.04755 0.04909 0.04944 0.05391 0.05417 0.05441 0.05517 0.05570 0.05755 0.05816 0.08222 0.09082 0.12634 0.14963 0.15872 0.15973 0.16001 0.16001 0.16009 0.16028 0.16048 0.16115 0.16137 0.17177 0.17769 0.18771 0.19463 0.23575 0.25733 0.27449 0.28964 0.29204 0.29334 0.29976 0.31449 0.31946 0.32384 0.32549 0.32958 0.33618 0.33935 0.34023 0.34142 0.34229 0.34271 0.34303 0.34344 0.34606 0.35927 0.42063 0.50017 0.90927 RFO step: Lambda=-1.40022451D-07. 1 2 3 0.00174238 0.00000242 0.00000000 0.00000153 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.87087 2.61172 2.36081 2.94096 2.92727 2.92477 2.09928 2.90951 2.09294 2.09516 2.90059 2.08873 2.09151 2.09081 2.08930 2.08796 2.09018 2.08927 2.08746 2.08494 2.08855 2.09231 2.04745 1.95092 1.97570 1.84701 1.93604 1.87210 1.87517 2.03150 1.91794 1.88931 1.87776 1.87916 1.86077 1.85111 1.87812 1.86144 1.98798 1.95970 1.91800 1.94714 1.94406 1.93191 1.88396 1.87045 1.88332 1.94525 1.92717 1.94260 1.89063 1.87916 1.87657 1.93349 1.93724 1.91572 1.90040 1.88995 1.88576 2.20469 1.89164 2.18684 2.62570 -1.52366 0.53366 -0.01706 3.13077 -3.13435 -1.18153 2.96243 0.93663 1.01996 -1.11926 3.13812 3.06920 0.92998 -1.09582 1.14400 -0.96258 -3.05798 -1.07903 3.09758 1.00218 -3.12201 1.05460 -1.04080 0.91617 3.01839 -1.18199 3.12557 -1.05539 1.02741 -1.11652 0.98571 3.06851 -1.51524 2.70567 0.51143 0.64483 -1.41744 2.67150 2.64442 0.58215 -1.61210 -1.08434 1.02916 3.11258 0.96237 3.07587 -1.12389 -3.10471 -0.99121 1.09221 0.00011 -0.00010 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00004 0.00001 0.00006 0.00001 0.00007 0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00008 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00023 -0.00024 0.00001 -0.00003 0.00003 0.00007 -0.00001 -0.00011 0.00000 0.00007 -0.00009 -0.00006 0.00002 0.00002 0.00004 -0.00002 0.00004 0.00008 0.00002 0.00010 0.00003 0.00010 0.00032 -0.00006 -0.00007 0.00023 -0.00014 0.00002 0.00006 -0.00008 0.00009 0.00002 -0.00002 0.00015 -0.00017 -0.00012 -0.00018 -0.00004 0.00021 0.00011 -0.00001 0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00005 0.00010 0.00007 -0.00007 0.00004 0.00001 -0.00017 0.00014 -0.00002 0.00021 -0.00023 0.00008 -0.00019 0.00034 -0.00017 -0.00016 -0.00309 -0.00301 -0.00313 -0.00001 0.00001 0.00002 -0.00052 -0.00050 -0.00036 -0.00082 -0.00080 -0.00066 -0.00064 -0.00063 -0.00049 0.00010 0.00008 0.00011 0.00036 0.00034 0.00037 0.00036 0.00034 0.00037 -0.00053 -0.00037 -0.00057 -0.00079 -0.00062 -0.00083 -0.00081 -0.00064 -0.00085 0.00036 0.00054 0.00029 0.00041 0.00059 0.00034 0.00027 0.00045 0.00020 -0.00088 -0.00109 -0.00120 -0.00103 -0.00124 -0.00135 -0.00073 -0.00094 -0.00105 0.00024 -0.00010 0.00000 -0.00008 -0.00002 -0.00003 -0.00003 0.00006 -0.00002 0.00003 -0.00009 0.00003 0.00003 0.00004 0.00001 0.00004 -0.00002 0.00003 0.00001 0.00005 0.00000 0.00010 0.00030 -0.00010 -0.00004 0.00002 -0.00002 0.00007 0.00008 0.00003 -0.00002 -0.00009 -0.00001 0.00013 -0.00005 0.00009 0.00003 -0.00018 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00008 0.00000 0.00013 0.00005 0.00000 -0.00006 0.00003 -0.00015 0.00002 0.00005 -0.00007 0.00010 0.00019 0.00011 0.00031 0.00028 -0.00004 -0.00014 -0.00014 -0.00002 -0.00028 -0.00028 -0.00015 -0.00018 -0.00019 -0.00006 0.00007 0.00010 0.00011 0.00022 0.00024 0.00026 0.00008 0.00011 0.00013 0.00070 0.00074 0.00077 0.00051 0.00056 0.00059 0.00064 0.00068 0.00072 -0.00096 -0.00107 -0.00111 -0.00096 -0.00107 -0.00111 -0.00096 -0.00107 -0.00111 -0.00009 -0.00005 -0.00021 0.00005 0.00010 -0.00006 0.00011 0.00015 -0.00001 0.00046 -0.00034 0.00001 -0.00011 0.00001 0.00004 -0.00004 -0.00005 -0.00003 0.00010 -0.00018 -0.00003 0.00005 0.00006 0.00005 0.00002 0.00002 0.00011 0.00002 0.00015 0.00003 0.00020 0.00062 -0.00016 -0.00012 0.00025 -0.00016 0.00009 0.00014 -0.00004 0.00007 -0.00008 -0.00003 0.00028 -0.00022 -0.00004 -0.00014 -0.00022 0.00023 0.00013 -0.00001 0.00007 0.00004 0.00000 -0.00006 0.00001 -0.00006 0.00008 0.00009 -0.00001 0.00008 -0.00007 -0.00017 0.00027 0.00003 0.00021 -0.00029 0.00010 -0.00035 0.00036 -0.00012 -0.00024 -0.00300 -0.00282 -0.00302 0.00030 0.00029 -0.00001 -0.00066 -0.00065 -0.00038 -0.00109 -0.00109 -0.00082 -0.00083 -0.00082 -0.00055 0.00017 0.00018 0.00022 0.00057 0.00058 0.00063 0.00044 0.00045 0.00049 0.00016 0.00037 0.00020 -0.00027 -0.00006 -0.00023 -0.00017 0.00003 -0.00013 -0.00060 -0.00052 -0.00081 -0.00055 -0.00048 -0.00077 -0.00069 -0.00061 -0.00090 -0.00097 -0.00113 -0.00141 -0.00098 -0.00114 -0.00141 -0.00063 -0.00078 -0.00106 2.87133 2.61138 2.36083 2.94085 2.92728 2.92481 2.09924 2.90946 2.09292 2.09526 2.90041 2.08870 2.09156 2.09087 2.08935 2.08799 2.09020 2.08938 2.08748 2.08509 2.08858 2.09251 2.04807 1.95076 1.97559 1.84727 1.93588 1.87219 1.87531 2.03146 1.91801 1.88924 1.87773 1.87944 1.86055 1.85107 1.87798 1.86122 1.98821 1.95984 1.91799 1.94721 1.94410 1.93192 1.88390 1.87045 1.88326 1.94533 1.92726 1.94259 1.89071 1.87909 1.87639 1.93376 1.93727 1.91593 1.90012 1.89006 1.88542 2.20505 1.89152 2.18660 2.62271 -1.52649 0.53064 -0.01675 3.13106 -3.13436 -1.18219 2.96179 0.93625 1.01887 -1.12034 3.13731 3.06838 0.92917 -1.09637 1.14417 -0.96240 -3.05776 -1.07845 3.09816 1.00281 -3.12157 1.05505 -1.04031 0.91633 3.01876 -1.18179 3.12529 -1.05546 1.02718 -1.11669 0.98574 3.06838 -1.51584 2.70515 0.51061 0.64428 -1.41792 2.67073 2.64373 0.58153 -1.61300 -1.08531 1.02803 3.11117 0.96139 3.07473 -1.12531 -3.10534 -0.99200 1.09115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000026 0.008568 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289957e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 5 9 9 4 6 7 10 5 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.5192 1.3821 1.2493 1.5563 1.549 1.5477 1.1109 1.5396 1.1075 1.1087 1.5349 1.1053 1.1068 1.1064 1.1056 1.1049 1.1061 1.1056 1.1046 1.1033 1.1052 1.1072 -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 = 0.0001|-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 5 4 4 4 6 6 7 3 3 3 5 5 11 1 1 1 4 4 8 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 1 1 2 1 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 9 9 9 9 6 7 10 7 10 10 5 11 12 11 12 12 4 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 23 23 117.3103 111.7795 113.1994 105.826 110.9267 107.2635 107.4394 116.3964 109.8898 108.2497 107.5878 107.6681 106.6145 106.0607 107.6086 106.6528 113.9029 112.2827 109.8932 111.563 111.3863 110.6906 107.9432 107.1687 107.9063 111.4546 110.4188 111.3027 108.3251 107.668 107.5193 110.781 110.9957 109.7624 108.8852 108.2864 108.0462 126.3194 108.3831 125.2964 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 9 5 5 23 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 4 4 4 13 13 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 8 13 2 23 1 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 8 13 1 8 13 1 8 13 20 21 22 20 21 22 20 21 150.4416 -87.2995 30.5763 -0.9772 179.3799 -179.5848 -67.6968 169.7349 53.6647 58.4397 -64.1286 179.8012 175.8524 53.2841 -62.7861 65.5464 -55.1517 -175.2093 -61.8236 177.4783 57.4207 -178.8779 60.424 -59.6336 52.4926 172.9412 -67.723 179.0819 -60.4695 58.8663 -63.9717 56.4769 175.8128 -86.8171 155.0235 29.3026 36.9462 -81.2131 153.0659 151.514 33.3546 -92.3663 -62.1279 58.9667 178.3378 55.1399 176.2345 -64.3944 -177.8868 -56.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261565 0.000000 3.462155 4.011073 0.000000 2.392921 3.758276 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5.236237 2.193934 3.542504 4.207883 2.806078 1.106076 5.717865 4.795305 2.474165 3.840521 4.351435 4.064013 3.199462 3.812080 2.585783 1.792400 0.000000 2.780420 3.454248 2.204789 2.925105 2.927164 2.806527 1.105595 4.450746 3.094407 3.093657 3.358871 3.903889 2.647054 2.639824 3.838050 3.124320 1.784558 1.783810 0.000000 2.731326 4.141116 4.339654 2.809303 2.186179 5.027482 5.070614 1.104638 3.669176 4.901238 2.810147 2.788062 3.097715 4.928492 4.990959 6.105599 5.022219 6.142178 5.007801 0.000000 2.707600 2.930272 4.783454 3.529763 2.187882 5.107823 5.293195 1.103302 2.978201 5.633581 3.910598 3.685460 2.507547 4.620570 5.200006 6.165746 5.457169 6.336930 4.861692 1.796233 0.000000 3.434808 4.169075 4.126896 2.865506 2.173635 4.236649 5.120755 1.105212 4.168395 4.802401 3.470815 2.495980 2.527124 3.979769 3.986377 5.337322 5.447957 6.078224 4.966383 1.791047 1.787249 0.000000 2.025133 2.094059 4.968849 4.419386 3.414524 5.817898 4.278968 4.105065 1.107203 5.826491 4.335738 5.369677 3.608876 5.377748 6.554763 6.504141 3.973419 5.179266 3.603054 4.349514 3.852903 5.130406 0.000000 2.1095932 1.0347792 0.8710926 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3313 LenP2D= 11764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.753547477725 -424.848302259496 -0.094754781770 -424.918271920595 -0.069969661099 -424.378936532574 0.539335388021 -424.974410905668 -0.595474373093 -425.023957720336 -0.049546814668 -425.030599782544 -0.006642062208 -425.030793406561 -0.000193624017 -425.030804587843 -0.000011181282 -425.030932736923 -0.000128149080 -425.030932679854 0.000000057069 -425.030932844741 -0.000000164887 -425.030932905515 -0.000000060774 -425.030932916538 -0.000000011023 -425.030932916936 -0.000000000398 -425.030932916961 -0.000000000025 -425.030932916958 0.000000000003 -425.030932917 17 4.233954800705e+02 -1.971355807427e+03 6.332139844200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707515. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70114086e-01 -7.45221745e-01 1.99485062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007522390 -0.012423630 0.017244166 0.003311043 0.049806402 -0.043068285 0.008286794 -0.003864995 0.005615520 0.012337871 -0.005487211 0.005086735 -0.002296537 -0.001825523 -0.002396638 0.002789954 0.000257464 -0.001272841 -0.001904006 0.004522058 -0.001704123 -0.003561990 -0.004261705 -0.005505835 -0.006032943 -0.029898824 0.028030165 -0.005107996 0.001222740 -0.003084489 -0.001378091 0.000426938 -0.003088175 -0.000283054 -0.000640595 -0.002833482 0.000132156 -0.005602414 0.004311519 -0.005410645 0.002204624 -0.003316472 0.001766153 -0.007795365 -0.001485267 0.004962437 0.003922927 -0.001533456 -0.000711288 0.000570680 0.008188742 0.006211316 0.003608389 -0.001883310 -0.001668317 0.000379132 -0.001832212 0.002058063 -0.001568528 0.004592444 -0.003932088 0.002147754 -0.002652138 0.004130692 -0.001933232 -0.004029841 -0.006177132 0.006232912 0.006617272 0.049806402 0.010501225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.039465511547 -425.039856117913 -0.000390606365 -425.039856388011 -0.000000270099 -425.039855391653 0.000000996358 -425.039859652935 -0.000004261282 -425.039937406833 -0.000077753897 -425.039937544572 -0.000000137740 -425.039937521761 0.000000022811 -425.039937548789 -0.000000027028 -425.039937550420 -0.000000001631 -425.039937550565 -0.000000000145 -425.039937550581 -0.000000000016 -425.039937550582 -0.000000000001 -425.039937551 13 4.229032327829e+02 -1.949789005204e+03 6.227222712884e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705273. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.807470 -18.766218 -10.024662 -9.963003 -9.906245 -9.899068 -9.894078 -9.883483 -9.878822 -1.006321 -0.933051 -0.743531 -0.700388 -0.622014 -0.612080 -0.591221 -0.522318 -0.492842 -0.467320 -0.421823 -0.405695 -0.393869 -0.392439 -0.381427 -0.364612 -0.357435 -0.341948 -0.335404 -0.324171 -0.319066 -0.297914 -0.287296 -0.283998 -0.275078 -0.255376 -0.231437 -0.052880 0.052167 0.075511 0.090012 0.101637 0.108632 0.118028 0.127242 0.135286 0.139253 0.153152 0.158565 0.165886 0.174249 0.178846 0.180694 0.188495 0.203534 0.207328 0.213586 0.217214 0.230161 0.243470 0.260541 0.272282 0.282914 0.291469 0.320634 0.329536 0.335240 0.340892 0.353038 0.361189 0.369975 0.410534 0.416037 0.448413 0.454642 0.463188 0.480310 0.498324 0.509947 0.530732 0.604352 0.619797 0.678609 0.707237 0.757200 0.819274 0.835950 0.854827 0.900125 0.917368 0.955163 0.974912 0.995991 1.006872 1.034137 1.058169 1.082679 1.099966 1.100832 1.123742 1.127037 1.133022 1.168244 1.230260 1.266474 1.283625 1.325127 1.395303 1.576097 1.716165 22.377829 22.457201 22.551323 22.630560 22.634037 22.645191 22.676690 41.468692 41.505569 29.115894 29.117787 15.957296 15.960337 15.960312 15.956941 15.956023 15.957258 15.957182 2.511346 2.821411 1.416001 1.452578 1.402151 1.344779 1.657892 1.453928 1.330245 1.456937 1.201671 1.835764 1.252417 1.458624 1.197758 1.088325 1.373421 1.325479 1.028388 1.365814 1.113957 1.811550 1.326186 1.388083 1.357167 2.186915 2.353798 2.254655 2.231179 1.202613 1.156909 1.088540 1.034163 1.425334 1.142960 1.097376 1.119007 1.122512 1.281964 0.943895 1.071985 1.186307 1.112614 1.199132 1.263712 1.373295 1.666604 1.511752 1.339177 1.634809 1.198009 1.417808 1.450680 1.744177 1.929709 1.108771 1.556397 1.567057 1.625474 1.520466 1.747409 1.650330 2.097261 2.593837 2.538421 1.871964 2.277495 2.593101 2.164142 1.971905 2.726879 2.108555 2.308203 2.509953 2.424983 2.737804 2.833349 2.750912 2.999743 2.944860 3.126189 3.039859 2.919575 2.779862 2.835285 2.650522 2.622991 2.699816 2.657690 2.667930 2.697495 2.650992 2.746622 2.690651 2.655254 2.633157 2.893102 2.954140 4.949704 5.079833 57.395455 57.418084 57.409940 57.388469 57.393065 57.392200 57.373090 105.848481 105.850030 4.229032327829D+02 PT1187.600S 2017-11-28T03:13:07.000+01:00 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 O O C C C C C C C H H H H H H H H H H H H H H -0.235895 -0.229634 -0.046267 -0.446309 0.041906 -0.712990 -0.727406 -0.740137 -0.000329 0.191550 0.232679 0.209130 0.241356 0.213557 0.215098 0.220686 0.211191 0.213124 0.256082 0.234853 0.229687 0.218924 0.209142 0.00000 -9.89907 -9.89408 -9.88348 -9.87882 -1.00632 -0.93305 -0.74353 -0.70039 -0.62201 -0.61208 -0.59122 -0.52232 -0.49284 -0.46732 -0.42182 -0.40570 -0.39387 -0.39244 -0.38143 -0.36461 -0.35744 -0.34195 -0.33540 -0.32417 -0.31907 -0.29791 -0.28730 -0.28400 -0.27508 -0.25538 -0.23144 -0.05288 0.05217 0.07551 0.09001 0.10164 0.10863 0.11803 0.12724 0.13529 0.13925 0.15315 0.15857 0.16589 0.17425 0.17885 0.18069 0.18849 0.20353 0.20733 0.21359 0.21721 0.23016 0.24347 0.26054 0.27228 0.28291 0.29147 0.32063 0.32954 0.33524 0.34089 0.35304 0.36119 0.36997 0.41053 0.41604 0.44841 0.45464 0.46319 0.48031 0.49832 0.50995 0.53073 0.60435 0.61980 0.67861 0.70724 0.75720 0.81927 0.83595 0.85483 0.90013 0.91737 0.95516 0.97491 0.99599 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-0.15860 -0.40352 -0.43505 0.48644 0.22030 0.26005 0.68183 0.47176 0.03246 0.19622 -0.59965 0.34004 -0.37221 1.01645 0.87981 -0.03824 0.03105 0.43570 -0.40512 0.66259 -0.14287 2.43117 -1.39320 0.00718 0.25518 -0.46916 -0.48000 -1.63707 -1.04624 0.23952 -0.30627 -0.61748 0.34870 0.12808 -0.22458 0.27585 -1.30407 -0.83561 -0.08118 -0.02894 0.03465 0.01495 0.02167 0.00815 0.01088 0.07186 -0.07620 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13246 0.85925 0.95698 0.88645 1.12622 1.10551 1.17267 0.31814 0.30002 0.38659 1.13256 0.85917 0.97816 0.85945 1.12073 1.15881 1.08867 0.39522 0.41141 0.23816 1.17436 0.81419 0.72505 0.55680 0.88226 0.85633 0.85973 0.11522 0.03150 0.02911 1.17430 0.81417 0.72519 0.64029 0.85054 0.89232 0.91914 0.05829 0.14561 0.20484 1.17451 0.81404 0.75077 0.54973 0.86576 0.83901 0.81664 0.03567 0.03848 0.08791 1.17427 0.81434 0.72520 0.69084 0.91515 0.91649 0.86824 0.23420 0.23039 0.13623 1.17426 0.81434 0.72514 0.69330 0.91705 0.87068 0.91482 0.20721 0.14684 0.22921 1.17423 0.81431 0.72632 0.69759 0.91156 0.87913 0.92776 0.20836 0.15049 0.22278 1.17466 0.81412 0.81693 0.34898 0.76130 0.78029 0.91853 0.13573 0.13845 0.10179 0.51717 0.28767 0.51069 0.26038 0.51198 0.29401 0.51344 0.24650 0.51117 0.27819 0.51160 0.27740 0.51077 0.27186 0.51100 0.26927 0.51122 0.28182 0.51230 0.27018 0.50843 0.26585 0.50886 0.24848 0.50794 0.27572 0.50799 0.28819 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 O O C C C C C C C H H H H H H H H H H H H H H -0.244293 -0.242351 -0.044549 -0.424692 0.027468 -0.705348 -0.692839 -0.712532 0.009220 0.195165 0.228930 0.194005 0.240058 0.210639 0.211000 0.217371 0.219722 0.206961 0.217522 0.225719 0.242661 0.216343 0.203821 0.00000 6.77493986e-01 -6.02403295e-01 3.66196946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7220 -1.5312 0.9308 2.4852 -59.0118 -55.5263 -57.4622 2.3733 -4.2636 3.4326 -1.6784 1.8071 -0.1288 2.3733 -4.2636 3.4326 -1.3064 -1.2629 -9.9631 -2.2644 -5.1032 9.9005 -5.5258 1.4931 0.1675 -9.3917 -1163.2358 -528.4788 -289.8714 19.7290 14.8531 -6.1170 -18.9807 51.3460 -23.7192 -283.4023 -238.3427 -129.0051 12.0002 -0.1082 -8.6611 0 -425.0399376 2.82E-9 4.985E-5 -1.2478222,1.3435599,-0.0957377,1.7645151,-3.1699075,2.5520259 C01 [X(C7H14O2)] 0.677494 -0.6024033 0.3661969 @ -0.000139418 0.000153017 0.000013783 -0.000043962 0.000035876 0.000013853 0.000043110 -0.000057571 0.000046933 -0.000041709 0.000078064 -0.000014037 0.000077755 -0.000129334 -0.000040588 -0.000029015 0.000012480 0.000028464 0.000037207 -0.000036111 0.000010909 0.000128003 0.000060905 0.000025406 0.000137119 -0.000135918 -0.000026861 -0.000004393 0.000009906 -0.000015475 0.000010667 -0.000018148 -0.000017769 0.000035148 -0.000030582 -0.000000384 -0.000028226 -0.000000322 0.000016716 -0.000017949 0.000007895 -0.000022271 -0.000000427 -0.000017300 -0.000024021 0.000016227 0.000009839 -0.000010488 -0.000017763 0.000001937 0.000004605 0.000004105 0.000017600 -0.000015861 -0.000028444 0.000022667 -0.000003540 -0.000025153 -0.000010133 0.000006822 -0.000059206 -0.000007881 -0.000015790 -0.000037212 -0.000002802 -0.000028460 -0.000016463 0.000035914 0.000068055 116.0737 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000219360 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7838.inp" -scrdir="/scratch/" chk=000219360-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000064 0.024878 0.006507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 479.1235802209 118 272 118 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348637 0.000000 3.298616 4.718775 0.000000 2.443908 4.220677 1.556289 0.000000 1.519197 2.839913 2.631178 1.539648 0.000000 4.232165 5.017530 1.549045 2.571095 3.223766 0.000000 3.153765 4.369868 1.547723 2.591373 3.161842 2.551005 0.000000 2.464711 3.410603 3.949861 2.577139 1.534929 4.373858 4.674523 0.000000 1.382062 1.249288 4.283335 3.675666 2.478852 4.961633 3.832871 3.214207 0.000000 4.139594 5.777223 1.110890 2.144549 3.529184 2.157540 2.158725 4.697339 5.237388 0.000000 2.459171 4.639030 2.195788 1.107537 2.151203 3.520143 2.877701 2.976985 3.824798 2.428151 0.000000 3.351422 4.968103 2.175307 1.108709 2.153119 2.743119 3.527644 2.617076 4.557631 2.467813 1.777099 0.000000 2.119451 2.449695 2.743836 2.209700 1.105308 2.849361 3.149573 2.175382 2.547813 3.796395 3.057090 2.742163 0.000000 3.977083 4.256975 2.210135 2.886844 2.971356 1.106778 2.835006 4.089718 4.440363 3.097065 3.921267 3.162124 2.249980 0.000000 4.800735 5.657636 2.207629 2.801615 3.553095 1.106409 3.521867 4.381601 5.636162 2.513209 3.772601 2.512623 3.290384 1.789861 0.000000 5.088242 5.763177 2.198213 3.531765 4.243257 1.105612 2.786012 5.463086 5.726312 2.497155 4.360318 3.745773 3.808087 1.780379 1.788500 0.000000 3.001432 4.585137 2.206180 2.809139 3.410032 3.521643 1.104903 4.840168 3.774211 2.538597 2.655715 3.826076 3.686367 3.845841 4.383134 3.812694 0.000000 4.236587 5.236237 2.193934 3.542503 4.207884 2.806078 1.106077 5.717866 4.795305 2.474165 3.840522 4.351435 4.064013 3.199462 3.812080 2.585783 1.792399 0.000000 2.780419 3.454247 2.204789 2.925104 2.927164 2.806527 1.105594 4.450746 3.094406 3.093657 3.358871 3.903888 2.647054 2.639825 3.838050 3.124321 1.784558 1.783811 0.000000 2.731326 4.141116 4.339655 2.809304 2.186179 5.027482 5.070613 1.104638 3.669175 4.901238 2.810147 2.788062 3.097714 4.928492 4.990958 6.105600 5.022219 6.142177 5.007800 0.000000 2.707600 2.930273 4.783454 3.529763 2.187882 5.107823 5.293195 1.103302 2.978200 5.633581 3.910597 3.685459 2.507547 4.620570 5.200005 6.165747 5.457169 6.336930 4.861692 1.796233 0.000000 3.434809 4.169075 4.126896 2.865506 2.173635 4.236649 5.120754 1.105212 4.168394 4.802401 3.470815 2.495979 2.527124 3.979768 3.986376 5.337322 5.447957 6.078224 4.966382 1.791047 1.787249 0.000000 2.025133 2.094058 4.968848 4.419385 3.414524 5.817898 4.278968 4.105065 1.107203 5.826490 4.335737 5.369676 3.608876 5.377748 6.554762 6.504141 3.973419 5.179266 3.603053 4.349513 3.852903 5.130405 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:6,7,8,4,9,3,5,2,1/E:(1,2)/CRV:5.3,8.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s5;s1s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1095934 1.0347792 0.8710926 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= 3403 NPrTT= 16884 LenC2= 3313 LenP2D= 11764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.768786795936 -424.856798953895 -0.088012157959 -424.892292446507 -0.035493492613 -424.510821709705 0.381470736803 -425.009901581656 -0.499079871952 -425.038683632528 -0.028782050871 -425.039840747151 -0.001157114624 -425.039889107511 -0.000048360360 -425.039893518405 -0.000004410893 -425.039954378156 -0.000060859751 -425.039954401876 -0.000000023720 -425.039954438738 -0.000000036862 -425.039954523064 -0.000000084326 -425.039954527614 -0.000000004550 -425.039954527676 -0.000000000063 -425.039954527679 -0.000000000003 -425.039954528 16 4.229031536876e+02 -1.949788843842e+03 6.227221554060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25705473. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25706484. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 8.53D+01 3.56D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.84D+01 9.79D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 6.53D-02 3.17D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 6.55D-06 2.75D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 4.80D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.22D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.659 4.905 82.159 -1.567 0.717 74.988 125.125 14.201 122.578 -13.242 -4.233 143.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641S 2017-11-28T03:15:57.000+01:00 -18.80748 -18.76622 -10.02467 -9.96301 -9.90624 -9.89908 -9.89408 -9.88348 -9.87881 -1.00633 -0.93306 -0.74353 -0.70039 -0.62202 -0.61207 -0.59123 -0.52232 -0.49284 -0.46733 -0.42183 -0.40570 -0.39387 -0.39244 -0.38143 -0.36461 -0.35744 -0.34195 -0.33540 -0.32417 -0.31906 -0.29792 -0.28729 -0.28400 -0.27508 -0.25538 -0.23144 -0.05289 0.05216 0.07551 0.09001 0.10163 0.10864 0.11803 0.12724 0.13528 0.13925 0.15316 0.15857 0.16589 0.17425 0.17884 0.18069 0.18850 0.20354 0.20732 0.21358 0.21721 0.23016 0.24347 0.26054 0.27229 0.28291 0.29148 0.32062 0.32954 0.33524 0.34088 0.35303 0.36119 0.36996 0.41050 0.41604 0.44841 0.45463 0.46317 0.48030 0.49832 0.50994 0.53072 0.60434 0.61979 0.67860 0.70722 0.75720 0.81927 0.83594 0.85481 0.90013 0.91736 0.95517 0.97492 0.99597 1.00686 1.03414 1.05817 1.08269 1.09997 1.10083 1.12374 1.12702 1.13303 1.16824 1.23025 1.26647 1.28363 1.32513 1.39530 1.57609 1.71616 22.37781 22.45720 22.55132 22.63056 22.63404 22.64519 22.67669 41.46868 41.50556 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 O O C C C C C C C H H H H H H H H H H H H H H -0.244238 -0.242308 -0.044571 -0.424737 0.027312 -0.705206 -0.692824 -0.712422 0.009050 0.195160 0.228937 0.194034 0.240115 0.210601 0.210976 0.217343 0.219722 0.206961 0.217542 0.225685 0.242653 0.216323 0.203892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.244238 -0.242308 0.150589 -0.001767 0.267427 -0.066285 -0.048598 -0.027761 0.212941 0.00000 6.40821838e-01 4.94891020e-01 -5.48078506e-01 8.66587921e+01 4.90525936e+00 8.21590863e+01 -1.56744303e+00 7.16705862e-01 7.49876542e+01 -11.5293 -5.7880 0.0001 0.0007 0.0007 7.5367 30.2650 38.1771 92.9298 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 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