Gaussian 09 GINC-KIMIK2032 CBGUSER 000029132 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15805.inp" -scrdir="/scratch/" chk=000029132.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 000029132 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 4 12 3 4 6 5 7 8 9 15 10 16 11 17 9 18 19 11 20 21 13 22 23 14 24 1.3659 1.4246 1.4152 1.4043 1.4045 1.4044 1.4044 1.3952 1.3952 1.0881 1.3952 1.0877 1.3952 1.088 1.3916 1.0866 1.0862 1.3916 1.0861 1.0861 1.4631 1.0977 1.0958 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 1 1 13 13 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 6 6 5 7 7 2 8 8 9 15 15 10 16 16 11 17 17 9 18 18 8 19 19 11 20 20 10 21 21 13 22 23 22 23 23 116.8993 119.2878 119.271 121.4412 119.2631 119.2839 121.4529 121.3685 117.9461 120.6854 120.6757 120.5391 118.7852 120.6781 121.1489 118.173 120.6685 120.5456 118.7859 120.028 120.9884 118.9801 120.06 119.9272 120.0126 120.0431 119.9529 120.0041 120.0555 119.941 120.0035 110.509 110.6661 108.7444 109.0831 109.5804 108.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 12 13 12 13 13 14 13 14 14 24 14 24 16 20 16 20 -1 -1 -2 -2 180.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9835 179.9312 180.003 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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 3 3 15 15 2 2 16 16 3 3 17 17 4 4 18 18 6 6 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 2 8 13 22 23 5 7 5 7 1 8 1 8 10 16 10 16 9 15 9 15 11 17 11 17 9 18 9 18 8 19 8 19 11 20 11 20 10 21 10 21 5 19 5 19 7 21 7 21 119.9714 -60.0033 -152.3239 -31.3823 87.359 0.0145 -179.9957 179.9781 -0.0321 179.9971 -0.0289 0.0343 -179.9917 0.0409 -179.9916 -179.9962 -0.0288 0.008 -179.9708 -179.9816 0.0396 0.0002 -179.985 179.9898 0.0046 179.9957 -0.6991 0.0208 179.326 -0.0163 -179.8505 179.9628 0.1287 -0.0174 179.9812 -179.9858 0.0128 0.0237 -179.9948 -179.9909 -0.0093 0.002 179.836 -179.3172 0.5168 -0.0151 -179.9967 179.9863 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5095 LenP2D= 17690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.27D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.01832 0.01974 0.01995 0.02002 0.02082 0.02090 0.02092 0.02092 0.02106 0.02162 0.02164 0.02169 0.02171 0.02181 0.02191 0.02420 0.02726 0.03718 0.07061 0.08295 0.10591 0.10763 0.13622 0.15621 0.15950 0.16000 0.16000 0.16002 0.16006 0.16065 0.16463 0.22000 0.22051 0.22243 0.22838 0.22884 0.23924 0.24463 0.24949 0.33438 0.33908 0.34131 0.34635 0.35039 0.35070 0.35106 0.35257 0.35264 0.35410 0.36056 0.37116 0.37992 0.38431 0.41019 0.41527 0.43095 0.43974 0.44797 0.45742 0.45804 0.46408 0.46799 0.47231 0.54797 1.04404 RFO step: Lambda=-5.65362105D-08. 1 2 0.00056129 0.00000026 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.66040 2.79352 2.73435 2.72826 2.70527 2.71362 2.71022 2.64662 2.63341 2.07059 2.64191 2.06638 2.64008 2.07221 2.70404 2.06659 2.07018 2.70302 2.07020 2.07061 2.76772 2.09767 2.09769 2.32654 2.03143 2.03411 2.06605 2.08756 2.12957 2.08753 2.06863 2.12702 1.99602 2.17361 2.11356 2.09821 2.07971 2.10526 2.10104 2.07006 2.11208 2.11107 2.07073 2.10139 2.08717 2.12332 2.07269 2.11384 2.09768 2.07166 2.10043 2.09445 2.08830 2.09764 2.09692 2.08862 1.89808 1.91169 1.91188 1.92501 1.92503 1.89213 3.18013 3.13097 3.14129 3.14080 3.13924 -0.00201 -3.13587 -1.03095 1.04224 -0.00009 3.14143 3.14140 -0.00026 -3.14114 0.00013 0.00056 -3.14136 0.00024 -3.14134 -3.14146 0.00015 -0.00004 -3.14157 -3.14157 0.00009 0.00019 -3.14149 -3.14147 0.00003 3.14120 -0.00058 -0.00003 3.14138 0.00015 -3.14118 -3.14151 0.00034 -0.00014 3.14125 3.14144 -0.00036 -0.00010 -3.14151 3.14159 0.00018 -0.00011 3.14122 -3.14152 -0.00019 0.00007 3.14148 -3.14133 0.00009 0.00008 -0.00009 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00005 -0.00004 -0.00022 -0.00004 0.00032 -0.00057 -0.00059 0.00037 0.00034 0.00038 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00017 -0.00025 0.00001 -0.00004 0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00011 0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00005 -0.00004 0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00010 -0.00002 0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00006 0.00008 0.00011 -0.00009 -0.00005 -0.00010 0.00018 0.00047 -0.00006 0.00038 0.00036 0.00017 -0.00091 -0.00094 -0.00095 -0.00004 -0.00008 0.00001 -0.00003 -0.00016 0.00002 -0.00022 -0.00004 0.00002 -0.00002 0.00008 0.00004 0.00000 0.00007 0.00004 0.00011 0.00002 0.00001 -0.00003 -0.00003 0.00025 0.00029 0.00005 0.00009 0.00008 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00009 -0.00014 -0.00013 -0.00002 -0.00002 0.00000 0.00000 0.00016 -0.00031 -0.00002 -0.00009 0.00003 -0.00008 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00000 -0.00004 -0.00001 0.00014 -0.00002 -0.00003 0.00005 0.00000 0.00005 -0.00005 -0.00004 -0.00005 0.00009 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00010 0.00016 -0.00006 0.00004 -0.00006 0.00003 0.00003 0.00004 -0.00007 0.00000 0.00004 -0.00004 0.00005 0.00010 0.00008 -0.00012 -0.00004 -0.00006 0.00014 0.00025 -0.00010 0.00070 -0.00021 -0.00042 -0.00054 -0.00060 -0.00056 -0.00005 -0.00009 0.00003 -0.00002 -0.00020 0.00000 -0.00027 -0.00007 0.00001 -0.00003 0.00008 0.00004 0.00001 0.00008 0.00005 0.00012 0.00001 0.00001 -0.00003 -0.00003 0.00030 0.00028 0.00008 0.00006 0.00007 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00012 -0.00012 -0.00010 -0.00010 -0.00002 -0.00002 0.00001 0.00000 2.66056 2.79321 2.73433 2.72816 2.70530 2.71354 2.71023 2.64663 2.63344 2.07058 2.64190 2.06636 2.64006 2.07220 2.70400 2.06655 2.07017 2.70302 2.07019 2.07060 2.76781 2.09766 2.09769 2.32650 2.03142 2.03426 2.06603 2.08753 2.12962 2.08753 2.06868 2.12698 1.99598 2.17356 2.11365 2.09821 2.07976 2.10521 2.10102 2.07011 2.11205 2.11103 2.07078 2.10137 2.08707 2.12348 2.07263 2.11388 2.09762 2.07169 2.10046 2.09449 2.08824 2.09764 2.09695 2.08859 1.89813 1.91179 1.91196 1.92488 1.92499 1.89208 3.18027 3.13122 3.14119 3.14150 3.13903 -0.00243 -3.13641 -1.03155 1.04168 -0.00014 3.14134 3.14143 -0.00028 -3.14133 0.00013 0.00029 -3.14144 0.00024 -3.14137 -3.14138 0.00019 -0.00004 -3.14149 -3.14151 0.00022 0.00020 -3.14148 -3.14150 0.00000 3.14150 -0.00030 0.00005 3.14143 0.00022 -3.14111 -3.14151 0.00035 -0.00013 3.14124 3.14149 -0.00033 -0.00009 -3.14150 3.14159 0.00018 -0.00023 3.14110 3.14157 -0.00028 0.00005 3.14146 -3.14131 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.003353 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.822731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 4 12 3 4 6 5 7 8 9 15 10 16 11 17 9 18 19 11 20 21 13 22 23 14 24 1.4078 1.4783 1.447 1.4437 1.4316 1.436 1.4342 1.4005 1.3935 1.0957 1.398 1.0935 1.3971 1.0966 1.4309 1.0936 1.0955 1.4304 1.0955 1.0957 1.4646 1.11 1.11 1.2312 1.075 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 4 2 2 5 1 1 2 3 3 9 2 2 10 3 3 11 4 4 9 5 5 8 6 6 11 7 7 10 1 1 1 13 13 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 4 6 6 5 7 7 2 8 8 9 15 15 10 16 16 11 17 17 9 18 18 8 19 19 11 20 20 10 21 21 13 22 23 22 23 23 116.5461 118.3761 119.6085 122.0154 119.6067 118.5238 121.8695 114.3635 124.5385 121.098 120.2187 119.1587 120.6226 120.3807 118.6059 121.0134 120.9552 118.6438 120.401 119.5861 121.6573 118.7566 121.1144 120.1884 118.6973 120.3457 120.0033 119.651 120.1862 120.1445 119.6693 108.7518 109.5317 109.5429 110.2948 110.2962 108.4113 -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 A38 A39 A40 12 13 12 13 14 13 14 24 14 16 20 16 -1 -1 -2 182.2081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3914 179.9826 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 12 12 4 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 3 3 15 15 2 2 16 16 3 3 17 17 4 4 18 18 6 6 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 12 12 12 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 2 8 13 22 23 5 7 5 7 1 8 1 8 10 16 10 16 9 15 9 15 11 17 11 17 9 18 9 18 8 19 8 19 11 20 11 20 10 21 10 21 5 19 5 19 7 21 7 179.8654 -0.1151 -179.6722 -59.069 59.7162 -0.0053 179.9908 179.989 -0.0149 -179.9739 0.0073 0.0319 -179.9868 0.0135 -179.9854 -179.9924 0.0086 -0.0025 -179.9987 -179.9985 0.0053 0.011 -179.9941 -179.9929 0.0019 179.9777 -0.0332 -0.0016 179.9876 0.0085 -179.9765 -179.9954 0.0196 -0.0079 179.9806 179.991 -0.0204 -0.0056 -179.9952 179.9997 0.0101 -0.0065 179.9787 180.004 -0.0108 0.0039 179.9935 -179.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13217 0.85954 0.93252 0.89102 0.98453 1.33032 1.17217 0.13972 0.45967 0.36786 1.17424 0.81372 0.75684 0.40514 0.92262 0.93763 0.80466 -0.12417 -0.05340 0.19324 1.17428 0.81376 0.76068 0.38368 0.92179 0.94157 0.78629 -0.27279 -0.12514 0.17572 1.17433 0.81383 0.77114 0.28542 0.80710 0.94868 0.81989 -0.06159 0.00028 0.19470 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-69.2312 -86.6099 0.2740 0.6828 -1.1033 5.7728 5.8029 -11.5758 0.2740 0.6828 -1.1033 6.9374 2.5273 -2.8430 6.3086 21.5141 11.1698 1.9325 -0.6196 -2.2690 0.9107 -2433.6902 -1068.5545 -142.2990 156.4264 -22.0371 7.3006 -3.8765 6.7999 3.7733 -533.9291 -533.1617 -249.9345 3.3556 -8.6213 -0.7817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396506 0.000000 3.726483 1.446954 0.000000 1.407821 1.443731 2.482675 0.000000 4.247600 2.491741 1.435984 2.842620 0.000000 2.784278 1.431568 2.487953 2.514986 3.796897 0.000000 4.872572 2.476387 1.434188 3.787299 2.508723 2.839151 0.000000 2.485801 2.476809 2.855742 1.400534 2.459737 3.792728 4.289671 0.000000 3.770881 2.852723 2.453227 2.447025 1.393540 4.284121 3.774322 1.430915 0.000000 4.182309 2.455254 2.853986 3.786711 4.289811 1.398039 2.450990 4.932034 5.122126 0.000000 5.055260 2.844693 2.463723 4.288040 3.783986 2.453788 1.397068 5.134024 4.916925 1.430378 0.000000 1.478268 3.748873 4.936850 2.455082 5.139628 4.262457 6.202040 2.867501 4.298053 5.660495 6.502036 0.000000 2.392154 4.783599 6.111463 3.694622 6.494281 4.921722 7.256112 4.313712 5.739942 6.274974 7.328485 1.464617 0.000000 3.484805 5.822242 7.202678 4.849914 7.677192 5.745506 8.265897 5.540934 6.964527 7.025905 8.195358 2.695274 1.231154 0.000000 5.343018 3.480428 2.189947 3.938330 1.095710 4.674360 2.739553 3.455729 2.167509 4.927743 4.130880 6.212109 7.581992 8.769649 0.000000 2.414717 2.178084 3.471098 2.733290 4.666748 1.093480 3.932574 4.127934 4.913054 2.173828 3.452544 3.815110 4.181696 4.860822 5.622091 0.000000 5.849418 3.466421 2.183375 4.662388 2.730159 3.935713 1.096567 4.923507 4.116707 3.449248 2.169048 7.112890 8.241466 9.287461 2.502445 5.029121 0.000000 2.782095 3.477897 3.948831 2.182918 3.434712 4.693799 5.382924 1.093591 2.179246 5.918399 6.207797 2.560055 4.006989 5.225704 4.338648 4.851177 5.994928 0.000000 4.658585 3.948081 3.449628 3.429523 2.162718 5.379549 4.667417 2.180147 1.095491 6.194340 5.897120 4.934197 6.398744 7.629402 2.502538 5.989329 4.827304 2.483067 0.000000 4.826441 3.449147 3.949435 4.676194 5.385301 2.164797 3.437841 5.909400 6.193091 1.095503 2.190098 6.279867 6.680738 7.273338 6.005429 2.509274 4.348002 6.848373 7.272429 0.000000 6.121497 3.940357 3.456966 5.383755 4.671484 3.440461 2.165611 6.204579 5.893546 2.190474 1.095717 7.578411 8.356382 9.175912 4.834842 4.352710 2.502235 7.284986 6.824311 2.514714 0.000000 2.124780 4.076813 5.113061 2.733019 5.130400 4.753447 6.430314 2.801358 4.164102 6.124891 6.853678 1.110040 2.122522 3.243704 6.156570 4.422741 7.271626 2.305746 4.668003 6.806768 7.934885 0.000000 2.124928 4.081372 5.119498 2.737880 5.138430 4.755529 6.436314 2.809019 4.172598 6.127453 6.858066 1.110048 2.122545 3.243920 6.165017 4.422436 7.278450 2.313197 4.676788 6.808172 7.939257 1.800761 0.000000 4.494356 6.777224 8.183669 5.880994 8.718368 6.562951 9.186290 6.612958 8.034440 7.774518 9.014820 3.770220 2.306109 1.074988 9.812874 5.602056 10.229328 6.294917 8.704275 7.903241 9.953508 4.273863 4.274468 0.000000 1.2782813 0.4358356 0.3257043 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= 158 158 158 158 158 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 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5054 LenP2D= 17436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.38D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -575.537977091097 -575.608765492689 -0.070788401592 -575.694192936240 -0.085427443551 -575.356777879940 0.337415056300 -575.693312394448 -0.336534514508 -575.734305143551 -0.040992749103 -575.734385562858 -0.000080419307 -575.734449419111 -0.000063856254 -575.734453107343 -0.000003688232 -575.734555378726 -0.000102271384 -575.734555143260 0.000000235466 -575.734555553889 -0.000000410628 -575.734555575394 -0.000000021506 -575.734555597567 -0.000000022173 -575.734555599439 -0.000000001873 -575.734555599508 -0.000000000068 -575.734555599503 0.000000000005 -575.734555599515 -0.000000000013 -575.734555600 18 5.737227916459e+02 -2.901343050691e+03 9.710402306131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32385762e-02 -2.51390929e-01 5.55946822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003947304 0.034145152 -0.025822108 0.009841465 0.012908417 -0.004536295 -0.009077794 -0.007713907 0.001290066 -0.003600664 -0.036542931 0.004389857 -0.002472537 -0.023969123 0.002284566 0.002328867 0.025581316 -0.001697253 -0.015504392 0.017505520 0.002142958 0.013302635 0.002097013 -0.002133442 -0.022569349 -0.005616793 0.005043967 0.022808660 0.007253927 -0.004976551 -0.023653282 -0.010452463 0.005467289 0.019885475 -0.004147178 0.011672387 -0.042410211 -0.040123602 -0.000220872 0.041652733 0.039194643 -0.000890028 -0.005851333 0.000328003 0.001228686 0.006009231 -0.002939842 -0.001427005 -0.003947988 -0.004700144 0.001029830 0.006331108 -0.001487263 -0.001530851 -0.000957777 -0.006112481 0.000415140 0.001472283 0.006127872 -0.000703487 -0.005414777 0.003631083 0.000847805 -0.003111814 -0.001536926 0.007235864 0.005942968 -0.008262517 0.001078512 0.005049186 0.004832221 -0.000189034 0.042410211 0.014542739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.754578819924 -575.754595873462 -0.000017053539 -575.754595844754 0.000000028708 -575.754595977411 -0.000000132656 -575.754596017045 -0.000000039634 -575.754596023344 -0.000000006299 -575.754596023871 -0.000000000527 -575.754596023927 -0.000000000056 -575.754596023937 -0.000000000010 -575.754596024 9 5.727328755725e+02 -2.867271718302e+03 9.546105072215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801858 -9.990204 -9.968891 -9.928732 -9.920186 -9.916976 -9.916278 -9.909656 -9.908792 -9.905510 -9.904336 -9.903699 -9.901400 -9.901063 -0.977677 -0.793096 -0.745852 -0.728750 -0.692506 -0.674219 -0.655234 -0.639303 -0.564811 -0.558260 -0.534380 -0.496298 -0.482272 -0.465840 -0.450337 -0.440010 -0.435390 -0.424519 -0.391852 -0.381121 -0.374546 -0.358371 -0.357006 -0.336695 -0.313986 -0.308910 -0.298516 -0.285153 -0.280746 -0.260187 -0.251213 -0.231740 -0.221966 -0.183363 -0.065047 -0.041955 -0.031018 -0.004130 0.001847 0.050350 0.071661 0.088176 0.091935 0.108260 0.113736 0.129589 0.136696 0.138112 0.140558 0.153648 0.163295 0.168232 0.177868 0.182305 0.193695 0.209169 0.213914 0.231062 0.242277 0.246166 0.248577 0.261137 0.269124 0.270438 0.280642 0.297942 0.309102 0.311318 0.324583 0.336982 0.346108 0.349084 0.351790 0.355100 0.363968 0.371783 0.382633 0.383260 0.399321 0.400014 0.400540 0.414713 0.422346 0.425441 0.429678 0.433713 0.446914 0.460262 0.477255 0.477901 0.506542 0.509989 0.535934 0.572074 0.576542 0.588293 0.615350 0.631006 0.634390 0.660219 0.714926 0.722504 0.739794 0.776173 0.796036 0.827081 0.827191 0.830408 0.878113 0.895114 0.926671 0.931841 0.961440 0.964956 0.988962 0.999513 1.010751 1.041953 1.056411 1.086595 1.137227 1.164984 1.178633 1.205886 1.239266 1.251547 1.297191 1.314267 1.363456 1.439332 1.480282 1.796317 22.256132 22.372246 22.474513 22.559466 22.576330 22.590143 22.609260 22.658885 22.692305 22.721908 22.745159 22.764021 22.792308 41.555356 29.115945 15.958925 15.955485 15.951259 15.956048 15.953943 15.952820 15.955716 15.954540 15.955775 15.954620 15.955818 15.954441 15.954511 2.516921 1.513822 1.542374 1.668817 1.724593 1.637026 1.743152 1.703195 1.537258 1.509481 1.514687 1.338266 1.477009 1.355286 1.298960 1.099346 1.290477 1.421196 1.367299 1.371586 1.351542 1.371477 1.024132 1.357553 1.830153 1.309642 1.470751 1.836061 1.185885 1.228139 1.152752 1.450632 1.190314 1.446808 1.455953 1.424758 1.655429 1.393010 1.459559 1.630847 1.695629 1.376900 1.342468 1.338671 1.327421 1.257339 1.206386 1.819923 1.135753 1.295638 1.327234 1.892646 1.648454 1.040115 1.721860 1.629049 1.016065 1.096226 1.173903 1.045488 1.229647 1.381863 1.615043 1.254398 1.279714 1.289192 1.366525 1.571090 1.926424 1.873573 1.406221 1.635297 1.367915 1.736113 1.664108 2.172782 1.482631 1.457369 2.135970 1.749110 1.521459 1.952672 1.497952 2.375150 1.552596 1.965825 1.977522 1.776312 2.018825 1.525193 1.477939 2.241605 1.909012 2.565836 1.495300 2.263700 2.081149 3.043619 2.763888 2.135220 2.663549 2.720347 2.467769 1.839642 2.224179 2.787452 3.295945 2.685527 2.791701 2.984332 2.999975 3.061886 2.925317 2.950672 3.018533 2.980283 2.854491 2.961993 2.555402 2.850848 2.641804 2.772443 2.570015 3.060664 2.974396 2.720369 3.249278 2.972417 2.936560 2.901261 2.931774 5.385174 57.409708 57.377190 57.406577 57.402641 57.398916 57.383537 57.405488 57.402417 57.401508 57.400237 57.434389 57.392064 57.378258 105.841741 5.727328755725D+02 PT1851.200S Wed May 3 10:45:43 2017 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.269515 0.169468 0.440154 0.246213 -0.466951 -0.385097 -0.432513 -0.397647 -0.235824 -0.243281 -0.243693 -0.367914 0.216974 -0.470080 0.242006 0.272263 0.242214 0.237340 0.231951 0.235174 0.233543 0.234405 0.232169 0.278642 0.00000 -9.91698 -9.91628 -9.90966 -9.90879 -9.90551 -9.90434 -9.90370 -9.90140 -9.90106 -0.97768 -0.79310 -0.74585 -0.72875 -0.69251 -0.67422 -0.65523 -0.63930 -0.56481 -0.55826 -0.53438 -0.49630 -0.48227 -0.46584 -0.45034 -0.44001 -0.43539 -0.42452 -0.39185 -0.38112 -0.37455 -0.35837 -0.35701 -0.33670 -0.31399 -0.30891 -0.29852 -0.28515 -0.28075 -0.26019 -0.25121 -0.23174 -0.22197 -0.18336 -0.06505 -0.04196 -0.03102 -0.00413 0.00185 0.05035 0.07166 0.08818 0.09194 0.10826 0.11374 0.12959 0.13670 0.13811 0.14056 0.15365 0.16330 0.16823 0.17787 0.18230 0.19369 0.20917 0.21391 0.23106 0.24228 0.24617 0.24858 0.26114 0.26912 0.27044 0.28064 0.29794 0.30910 0.31132 0.32458 0.33698 0.34611 0.34908 0.35179 0.35510 0.36397 0.37178 0.38263 0.38326 0.39932 0.40001 0.40054 0.41471 0.42235 0.42544 0.42968 0.43371 0.44691 0.46026 0.47726 0.47790 0.50654 0.50999 0.53593 0.57207 0.57654 0.58829 0.61535 0.63101 0.63439 0.66022 0.71493 0.72250 0.73979 0.77617 0.79604 0.82708 0.82719 0.83041 0.87811 0.89511 0.92667 0.93184 0.96144 0.96496 0.98896 0.99951 1.01075 1.04195 1.05641 1.08660 1.13723 1.16498 1.17863 1.20589 1.23927 1.25155 1.29719 1.31427 1.36346 1.43933 1.48028 1.79632 22.25613 22.37225 22.47451 22.55947 22.57633 22.59014 22.60926 22.65888 22.69230 22.72191 22.74516 22.76402 22.79231 41.55536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80186 -9.99020 -9.96889 -9.92873 -9.92019 -9.91698 -9.91628 -9.90966 -9.90879 -9.90551 -9.90434 -9.90370 -9.90140 -9.90106 -0.97768 -0.79310 -0.74585 -0.72875 -0.69251 -0.67422 -0.65523 -0.63930 -0.56481 -0.55826 -0.53438 -0.49630 -0.48227 -0.46584 -0.45034 -0.44001 -0.43539 -0.42452 -0.39185 -0.38112 -0.37455 -0.35837 -0.35701 -0.33670 -0.31399 -0.30891 -0.29852 -0.28515 -0.28075 -0.26019 -0.25121 -0.23174 -0.22197 -0.18336 -0.06505 -0.04196 -0.03102 -0.00413 0.00185 0.05035 0.07166 0.08818 0.09194 0.10826 0.11374 0.12959 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85929 0.94783 0.91079 0.94662 1.15862 1.31382 0.15861 0.37383 0.46732 1.17431 0.81379 0.75000 0.48799 0.90213 0.92073 0.79806 -0.15494 -0.05867 0.22373 1.17437 0.81383 0.75713 0.44015 0.91167 0.92360 0.76752 -0.30282 -0.12735 0.20616 1.17444 0.81384 0.77382 0.32658 0.79379 0.92593 0.81354 -0.08703 0.01883 0.20443 1.17435 0.81406 0.74980 0.54827 0.93701 0.90787 0.77792 0.20310 0.08408 0.25562 1.17437 0.81401 0.75330 0.55002 0.95600 0.90962 0.74770 0.15412 0.07452 0.23554 1.17438 0.81402 0.75265 0.54829 0.92532 0.92642 0.76106 0.14971 0.11751 0.25253 1.17429 0.81416 0.74379 0.53351 0.92994 0.90386 0.81136 0.11577 0.07001 0.29522 1.17440 0.81411 0.75240 0.53734 0.90895 0.94036 0.75663 -0.02820 0.14158 0.24610 1.17441 0.81415 0.75401 0.52989 0.91029 0.93936 0.75554 -0.04664 0.15562 0.24975 1.17442 0.81415 0.75515 0.52688 0.92656 0.92539 0.75180 0.08683 0.03050 0.24630 1.17434 0.81421 0.74543 0.64923 0.75182 0.87902 0.98933 0.05042 0.12511 0.17879 1.17453 0.81389 0.76029 0.26022 0.89827 0.85264 0.79053 0.01269 0.07356 0.17123 1.17455 0.81406 0.74535 0.55718 0.90415 0.83272 0.80670 0.17915 0.20067 0.24183 0.51557 0.24707 0.51261 0.21334 0.51595 0.24681 0.51715 0.24039 0.51624 0.25994 0.51608 0.25558 0.51616 0.25731 0.50702 0.25553 0.50702 0.25536 0.49764 0.22352 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.269094 0.142857 0.435725 0.241833 -0.452088 -0.369206 -0.421889 -0.391921 -0.243677 -0.236377 -0.237975 -0.357697 0.192153 -0.456362 0.237364 0.274048 0.237235 0.242467 0.223825 0.228339 0.226529 0.237452 0.237616 0.278843 0.00000 3.32560450e-01 -4.64662520e-01 3.47286912e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8453 -1.1811 0.0883 1.4551 -65.1294 -70.6941 -86.9979 -1.0714 0.3135 -1.1689 9.1444 3.5797 -12.7241 -1.0714 0.3135 -1.1689 29.5732 -4.2481 -20.3547 1.8303 19.2504 -6.1573 6.8459 -4.2959 -5.9992 0.5641 -2622.7724 -1047.9620 -111.1349 243.3807 -18.6726 45.7997 21.4525 -14.8594 39.9289 -614.0373 -606.4256 -240.4098 4.5091 -3.6976 15.2266 0 -575.754596 8.773E-9 3.005E-5 6.798626,2.6614423,-9.4600682,-0.7965551,0.2330873,-0.8690134 C01 [X(C13H10O1)] 0.3325604 -0.4646625 0.0347287 @ 0.000141892 -0.000033600 -0.000006284 0.000027856 -0.000024386 -0.000004321 0.000023532 -0.000007319 -0.000004111 -0.000132517 -0.000022665 0.000011163 -0.000025663 0.000038086 0.000008550 0.000004745 0.000009185 -0.000001684 -0.000010321 -0.000007635 0.000002942 0.000036807 -0.000009383 0.000003866 0.000024172 0.000005239 -0.000000495 0.000011638 -0.000003665 -0.000004390 -0.000003990 -0.000003711 -0.000001178 -0.000099004 0.000039785 -0.000007582 0.000047807 0.000031062 -0.000001041 -0.000033542 -0.000004168 0.000021992 0.000004914 -0.000002965 0.000003152 -0.000008069 0.000003091 -0.000003266 0.000001440 0.000008596 0.000000321 -0.000026727 -0.000008713 0.000005491 -0.000006879 0.000004445 0.000004283 -0.000005459 -0.000002131 -0.000005438 0.000005792 0.000005608 -0.000003624 0.000016293 0.000008613 -0.000003672 -0.000003154 -0.000007409 0.000006076 0.000008435 -0.000015960 -0.000020750 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000029132 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16541.inp" -scrdir="/scratch/" chk=000029132-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 000029132 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 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| 0.000160 0.000035 0.020752 0.004745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.771190e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.1737365246 160 376 160 48 48 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396507 0.000000 3.726483 1.446954 0.000000 1.407821 1.443730 2.482674 0.000000 4.247601 2.491741 1.435983 2.842620 0.000000 2.784278 1.431569 2.487954 2.514987 3.796897 0.000000 4.872572 2.476387 1.434189 3.787300 2.508723 2.839152 0.000000 2.485802 2.476809 2.855741 1.400534 2.459737 3.792728 4.289671 0.000000 3.770882 2.852722 2.453226 2.447025 1.393540 4.284121 3.774321 1.430915 0.000000 4.182309 2.455254 2.853986 3.786711 4.289810 1.398038 2.450990 4.932033 5.122126 0.000000 5.055261 2.844693 2.463723 4.288040 3.783986 2.453789 1.397068 5.134024 4.916925 1.430379 0.000000 1.478267 3.748872 4.936849 2.455081 5.139627 4.262456 6.202040 2.867501 4.298053 5.660493 6.502036 0.000000 2.392153 4.783598 6.111462 3.694622 6.494281 4.921721 7.256112 4.313712 5.739941 6.274973 7.328484 1.464616 0.000000 3.484804 5.822243 7.202678 4.849914 7.677192 5.745506 8.265897 5.540935 6.964527 7.025905 8.195359 2.695274 1.231155 0.000000 5.343018 3.480428 2.189947 3.938330 1.095709 4.674360 2.739553 3.455728 2.167508 4.927743 4.130880 6.212108 7.581992 8.769649 0.000000 2.414717 2.178084 3.471098 2.733290 4.666748 1.093480 3.932574 4.127934 4.913054 2.173828 3.452545 3.815109 4.181696 4.860823 5.622091 0.000000 5.849418 3.466421 2.183375 4.662388 2.730159 3.935714 1.096566 4.923507 4.116707 3.449248 2.169048 7.112889 8.241465 9.287462 2.502446 5.029121 0.000000 2.782096 3.477897 3.948830 2.182918 3.434712 4.693800 5.382924 1.093591 2.179247 5.918398 6.207797 2.560055 4.006989 5.225705 4.338648 4.851177 5.994928 0.000000 4.658585 3.948080 3.449627 3.429523 2.162719 5.379549 4.667417 2.180146 1.095491 6.194339 5.897119 4.934196 6.398743 7.629402 2.502537 5.989329 4.827303 2.483066 0.000000 4.826441 3.449147 3.949436 4.676194 5.385300 2.164797 3.437841 5.909400 6.193091 1.095503 2.190099 6.279867 6.680738 7.273339 6.005429 2.509275 4.348002 6.848373 7.272429 0.000000 6.121497 3.940358 3.456967 5.383755 4.671483 3.440461 2.165611 6.204579 5.893546 2.190475 1.095717 7.578411 8.356382 9.175912 4.834842 4.352710 2.502235 7.284987 6.824311 2.514714 0.000000 2.124780 4.076813 5.113060 2.733019 5.130400 4.753446 6.430314 2.801358 4.164102 6.124890 6.853678 1.110040 2.122522 3.243705 6.156569 4.422741 7.271626 2.305746 4.668002 6.806768 7.934885 0.000000 2.124928 4.081372 5.119498 2.737880 5.138431 4.755529 6.436314 2.809020 4.172598 6.127452 6.858066 1.110048 2.122544 3.243919 6.165016 4.422436 7.278450 2.313198 4.676787 6.808172 7.939257 1.800761 0.000000 4.494356 6.777225 8.183670 5.880995 8.718368 6.562951 9.186290 6.612959 8.034441 7.774517 9.014821 3.770221 2.306110 1.074988 9.812874 5.602057 10.229328 6.294918 8.704275 7.903241 9.953508 4.273864 4.274468 0.000000 C13H10O 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,7,5,6,8,12,3,2,4,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:24OC3C3C3C3C3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s1;s12;s13;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2782814 0.4358356 0.3257043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5054 LenP2D= 17436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.38D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -575.574768047356 -575.631856638826 -0.057088591469 -575.702003996156 -0.070147357331 -575.377545630458 0.324458365699 -575.719444077952 -0.341898447494 -575.753386782506 -0.033942704554 -575.754480892368 -0.001094109862 -575.754621280815 -0.000140388447 -575.754628308294 -0.000007027479 -575.754566972794 0.000061335500 -575.754565921169 0.000001051625 -575.754567450999 -0.000001529830 -575.754567434792 0.000000016207 -575.754567502034 -0.000000067242 -575.754567508065 -0.000000006030 -575.754567508205 -0.000000000141 -575.754567508205 0.000000000001 -575.754567508226 -0.000000000022 -575.754567508 18 5.727329292988e+02 -2.867271688973e+03 9.546104556416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.17D-15 1.33D-09 XBig12= 4.70D+02 1.30D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 1.35D+02 1.89D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 9.45D-01 1.41D-01. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 2.96D-04 2.32D-03. 54 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 6.71D-08 3.01D-05. 11 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 4.34D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 1.17D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.927 -0.768 171.568 0.043 -0.001 58.670 375.295 -6.679 380.217 0.165 -0.038 86.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018S Wed May 3 10:50:11 2017 -18.80186 -9.99020 -9.96889 -9.92874 -9.92019 -9.91697 -9.91628 -9.90966 -9.90879 -9.90551 -9.90433 -9.90370 -9.90140 -9.90106 -0.97768 -0.79309 -0.74585 -0.72875 -0.69251 -0.67422 -0.65524 -0.63930 -0.56481 -0.55826 -0.53438 -0.49630 -0.48227 -0.46584 -0.45034 -0.44001 -0.43539 -0.42452 -0.39185 -0.38112 -0.37455 -0.35837 -0.35701 -0.33670 -0.31399 -0.30891 -0.29852 -0.28515 -0.28075 -0.26019 -0.25121 -0.23174 -0.22196 -0.18336 -0.06505 -0.04196 -0.03102 -0.00413 0.00185 0.05035 0.07166 0.08817 0.09194 0.10826 0.11374 0.12959 0.13669 0.13811 0.14056 0.15365 0.16330 0.16823 0.17787 0.18230 0.19369 0.20916 0.21392 0.23106 0.24227 0.24617 0.24858 0.26114 0.26911 0.27046 0.28063 0.29795 0.30910 0.31131 0.32457 0.33698 0.34610 0.34907 0.35180 0.35510 0.36397 0.37177 0.38262 0.38326 0.39933 0.40000 0.40053 0.41470 0.42235 0.42544 0.42966 0.43370 0.44690 0.46025 0.47725 0.47789 0.50653 0.50997 0.53592 0.57206 0.57654 0.58828 0.61535 0.63100 0.63438 0.66021 0.71491 0.72251 0.73981 0.77619 0.79602 0.82708 0.82719 0.83039 0.87812 0.89512 0.92667 0.93183 0.96146 0.96498 0.98897 0.99951 1.01074 1.04195 1.05641 1.08661 1.13725 1.16497 1.17863 1.20587 1.23925 1.25154 1.29719 1.31427 1.36346 1.43932 1.48028 1.79631 22.25613 22.37224 22.47451 22.55947 22.57633 22.59014 22.60926 22.65889 22.69231 22.72191 22.74515 22.76402 22.79231 41.55535 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 O C C C C C C C C C C C C C H H H H H H H H H H -0.269096 0.142870 0.435854 0.241806 -0.452190 -0.369213 -0.421886 -0.391914 -0.243695 -0.236362 -0.237994 -0.357659 0.192144 -0.456322 0.237368 0.274039 0.237233 0.242454 0.223823 0.228338 0.226537 0.237437 0.237595 0.278833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.269096 0.142870 0.435854 0.241806 -0.214822 -0.095174 -0.184653 -0.149460 -0.019872 -0.008024 -0.011457 0.117373 0.192144 -0.177489 0.00000 3.59159785e-01 4.45780837e-01 -1.55232819e-03 2.00927360e+02 -7.68310220e-01 1.71568227e+02 4.27018416e-02 -9.56569248e-04 5.86704051e+01 -10.0742 -9.0699 -0.0009 -0.0006 -0.0006 6.1362 43.4073 82.4486 104.5366 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 43.3935 82.4455 104.5325 139.8957 185.2068 206.1269 258.5691 275.7978 329.4868 397.0958 419.3918 462.5369 471.7203 512.3737 533.8990 572.2234 615.3709 636.9945 641.6149 683.7804 722.6433 740.0786 782.1605 782.1848 806.8056 847.5635 860.8792 892.5437 927.3314 961.8103 975.6829 987.9819 993.4960 996.7517 1022.3506 1055.6473 1085.0201 1146.9988 1171.8517 1185.0032 1204.1461 1229.0475 1236.3067 1268.9942 1348.6623 1378.6298 1404.4386 1428.0450 1439.5692 1451.9783 1467.0578 1516.1425 1582.9251 1597.4743 1635.6916 2159.6799 2948.1605 3000.6399 3121.2985 3128.0327 3136.2456 3148.9280 3155.2853 3169.1689 3174.6405 3427.0558 5.0110 4.7285 2.7349 4.6816 3.9483 4.9824 4.1243 5.7741 3.1417 5.9086 3.1088 5.3069 3.2875 7.2344 6.4033 3.2675 7.5463 1.2307 3.2133 1.2583 6.6855 1.3141 1.6044 4.9701 2.0017 5.4204 1.4407 1.6515 7.3252 1.3332 1.3860 3.6103 1.5909 1.3348 2.6342 3.4313 2.2150 1.4396 1.0758 1.2730 1.0528 1.8983 2.1749 1.7513 1.3142 2.2601 3.1490 5.4872 2.4853 2.2356 1.1606 3.9018 6.9953 5.7118 6.9453 6.0028 1.0544 1.1049 1.0862 1.0860 1.0903 1.0939 1.0962 1.0959 1.0973 1.1613 0.0056 0.0189 0.0176 0.0540 0.0798 0.1247 0.1625 0.2588 0.2010 0.5489 0.3222 0.6689 0.4310 1.1190 1.0754 0.6304 1.6837 0.2942 0.7794 0.3466 2.0570 0.4241 0.5783 1.7916 0.7677 2.2942 0.6291 0.7752 3.7114 0.7266 0.7774 2.0763 0.9252 0.7813 1.6222 2.2529 1.5364 1.1159 0.8704 1.0532 0.8994 1.6895 1.9586 1.6616 1.4083 2.5309 3.6596 6.5930 3.0346 2.7770 1.4718 5.2844 10.3271 8.5880 10.9483 16.4962 5.3997 5.8616 6.2351 6.2607 6.3183 6.3907 6.4301 6.4850 6.5158 8.0358 0.5830 0.4305 5.5476 3.3690 0.8301 2.8096 0.0269 0.4119 9.2924 0.4487 6.9637 4.4936 0.0849 0.2748 4.2870 11.7422 3.9346 74.5901 0.6300 56.7315 11.7041 2.4580 94.3660 3.6002 65.7094 2.8206 0.1795 3.1620 37.1732 0.0435 5.1835 41.0539 1.3123 0.0096 30.4245 125.2455 41.8869 6.2557 2.7784 16.5168 0.2809 109.6304 67.8513 29.7997 52.5700 4.7542 27.6721 26.5797 5.9778 29.0156 2.7881 25.3420 74.9452 5.2240 4.8683 1.8975 30.8518 20.8123 1.3846 1.0722 15.9108 34.0576 33.2511 21.8334 11.0413 67.2031 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.16 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 -0.27 0.00 0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.17 -0.13 0.04 0.13 0.13 -0.04 0.13 0.00 0.00 -0.51 0.00 0.13 0.00 0.04 0.06 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 -0.06 -0.01 0.00 0.12 0.06 0.00 0.05 -0.08 0.00 -0.05 0.11 0.00 -0.09 0.05 0.00 0.17 -0.01 0.00 0.13 -0.08 0.00 0.04 0.06 0.00 -0.08 -0.08 0.00 -0.27 -0.32 0.00 -0.08 -0.05 0.00 0.16 0.12 0.00 0.02 -0.14 0.00 -0.07 0.14 0.00 -0.14 0.05 0.00 0.23 -0.01 0.00 0.16 -0.13 0.00 0.09 0.05 -0.01 0.09 0.05 0.00 -0.43 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