Gaussian 09 GINC-KIMIK2062 CBGUSER 000137953 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4559.inp" -scrdir="/scratch/" chk=000137953.chk nprocshared=4 mem=3GB #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 000137953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 9 5 3 4 6 5 10 11 5 7 8 12 9 13 9 14 15 1.2015 1.5053 1.3746 1.3719 1.5754 1.0936 1.0936 1.4352 1.368 1.4023 1.0833 1.3953 1.0814 1.4149 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 10 2 2 5 1 1 3 2 2 8 4 4 9 6 6 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 6 6 5 10 11 10 11 11 5 7 7 3 4 4 8 12 12 9 13 13 9 14 14 8 15 15 94.267 145.5449 120.1881 83.2398 116.9951 116.994 113.9367 113.9304 109.6516 93.486 125.4043 141.1097 140.6787 130.3141 89.0072 117.1482 121.7277 121.1241 115.158 122.7797 122.0623 121.1997 119.541 119.2594 120.9018 119.7701 119.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 3 3 6 6 3 3 4 4 2 2 10 10 11 11 2 2 7 7 2 2 5 5 2 2 12 12 4 4 13 13 6 6 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 10 11 5 10 11 5 7 5 7 8 12 8 12 1 4 1 4 1 4 1 3 1 3 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 -0.0152 113.4468 -113.47 179.9959 -66.5421 66.5411 0.0166 -179.9939 -179.9907 -0.0011 179.9877 -0.0091 0.0005 -179.9963 -179.9606 0.0145 63.457 -116.5678 -63.38 116.5951 179.9635 -0.0158 -0.0229 179.9977 0.0057 179.9976 179.9891 -0.019 -0.0048 179.9973 179.992 -0.0059 -0.0098 179.9996 179.9982 0.0076 0.0098 -179.9995 -179.9922 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2155 LenP2D= 8257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.00D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.01292 0.01554 0.01966 0.02017 0.02046 0.02115 0.02277 0.02318 0.02349 0.05626 0.06324 0.06477 0.08268 0.13573 0.16000 0.16006 0.16012 0.16465 0.22036 0.22690 0.24870 0.25285 0.26386 0.30337 0.34402 0.34461 0.35162 0.35176 0.35618 0.35845 0.37140 0.40559 0.43076 0.44664 0.46807 0.49624 0.50929 1.03196 RFO step: Lambda=-5.37022566D-06. 1 2 3 0.00132409 0.00000137 0.00000000 0.00000104 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.35217 2.91525 2.69245 2.64923 3.01602 2.08700 2.08699 2.85028 2.66053 2.69053 2.06861 2.68134 2.06822 2.68942 2.07234 2.07067 1.65612 2.50803 2.11903 1.46712 2.03592 2.03594 1.99435 1.99442 1.90588 1.59698 2.14939 2.53682 2.33386 2.38636 1.56296 2.02527 2.14943 2.10849 2.01754 2.14137 2.12427 2.13548 2.07910 2.06861 2.11966 2.09068 2.07284 0.00008 1.99347 -1.99339 -3.14158 -1.14819 1.14814 -0.00008 3.14152 3.14156 -0.00003 -3.14151 0.00006 0.00000 3.14157 -3.14151 -0.00007 1.10662 -2.03513 -1.10643 2.03501 3.14151 0.00008 -0.00009 -3.14152 0.00004 -3.14159 -3.14154 0.00001 0.00001 3.14159 -3.14156 0.00002 -0.00003 3.14158 -3.14159 0.00002 0.00001 3.14159 -3.14157 0.00000 -0.00093 -0.00032 -0.00017 -0.00054 -0.00094 -0.00007 -0.00007 0.00006 -0.00029 0.00004 -0.00006 -0.00017 -0.00004 -0.00002 -0.00012 -0.00003 0.00005 -0.00020 0.00015 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00030 -0.00013 0.00044 0.00019 -0.00036 0.00017 0.00009 -0.00017 0.00008 0.00011 0.00005 -0.00017 -0.00021 0.00012 0.00008 -0.00001 -0.00010 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 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 0.00022 -0.00049 0.00030 -0.00027 -0.00224 -0.00017 -0.00017 0.00112 -0.00008 -0.00008 -0.00016 -0.00009 -0.00007 -0.00028 0.00000 -0.00007 -0.00008 -0.00085 0.00093 0.00061 -0.00014 -0.00015 -0.00044 -0.00043 0.00046 -0.00080 -0.00113 0.00193 -0.00189 0.00162 0.00027 -0.00022 0.00007 0.00014 0.00039 -0.00013 -0.00026 -0.00033 0.00015 0.00018 0.00036 -0.00043 0.00007 0.00002 -0.00018 0.00022 0.00001 -0.00019 0.00021 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00010 0.00008 0.00004 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00099 -0.00073 -0.00042 -0.00097 -0.00261 -0.00005 -0.00005 -0.00009 -0.00044 0.00025 -0.00004 -0.00025 -0.00002 0.00017 -0.00033 -0.00001 0.00026 -0.00032 0.00006 -0.00002 0.00040 0.00039 -0.00007 -0.00018 -0.00042 -0.00100 -0.00018 0.00118 0.00155 -0.00231 0.00076 0.00048 -0.00104 0.00056 0.00034 0.00059 -0.00092 -0.00062 0.00048 0.00014 -0.00008 -0.00053 0.00061 -0.00024 -0.00028 -0.00007 -0.00008 -0.00012 0.00008 0.00025 0.00022 0.00014 0.00011 -0.00021 -0.00013 -0.00003 0.00005 -0.00032 0.00022 -0.00074 -0.00020 0.00008 0.00062 0.00033 -0.00024 0.00038 -0.00020 -0.00013 -0.00001 -0.00019 -0.00006 -0.00002 0.00003 -0.00009 -0.00005 0.00008 0.00006 -0.00004 -0.00006 -0.00001 0.00001 -0.00006 -0.00003 -0.00076 -0.00121 -0.00012 -0.00124 -0.00485 -0.00022 -0.00022 0.00102 -0.00053 0.00017 -0.00021 -0.00035 -0.00010 -0.00011 -0.00034 -0.00008 0.00018 -0.00117 0.00099 0.00059 0.00026 0.00024 -0.00051 -0.00061 0.00003 -0.00180 -0.00131 0.00311 -0.00035 -0.00069 0.00103 0.00026 -0.00096 0.00070 0.00073 0.00046 -0.00119 -0.00095 0.00063 0.00032 0.00028 -0.00096 0.00068 -0.00021 -0.00046 0.00015 -0.00007 -0.00032 0.00029 0.00022 0.00020 0.00012 0.00010 -0.00020 -0.00012 -0.00003 0.00005 -0.00030 0.00020 -0.00079 -0.00029 0.00016 0.00066 0.00031 -0.00022 0.00035 -0.00018 -0.00011 0.00000 -0.00016 -0.00005 -0.00002 0.00003 -0.00009 -0.00005 0.00007 0.00006 -0.00005 -0.00006 0.00000 0.00001 -0.00005 -0.00004 2.35141 2.91403 2.69233 2.64799 3.01117 2.08678 2.08677 2.85130 2.66001 2.69070 2.06840 2.68099 2.06812 2.68931 2.07200 2.07058 1.65630 2.50686 2.12003 1.46771 2.03618 2.03618 1.99384 1.99381 1.90591 1.59518 2.14808 2.53993 2.33352 2.38568 1.56399 2.02553 2.14846 2.10919 2.01827 2.14183 2.12309 2.13453 2.07973 2.06893 2.11994 2.08972 2.07353 -0.00014 1.99301 -1.99324 3.14153 -1.14851 1.14843 0.00014 -3.14147 -3.14150 0.00007 3.14148 -0.00006 -0.00002 -3.14156 3.14138 0.00013 1.10582 -2.03542 -1.10627 2.03567 -3.14137 -0.00014 0.00026 3.14149 -0.00007 -3.14159 3.14149 -0.00003 -0.00001 -3.14157 3.14153 -0.00003 0.00003 -3.14155 3.14155 -0.00004 0.00001 -3.14159 3.14157 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000936 0.000192 0.007068 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.369485e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 9 5 3 4 6 5 10 11 5 7 8 12 9 13 9 14 15 1.2447 1.5427 1.4248 1.4019 1.596 1.1044 1.1044 1.5083 1.4079 1.4238 1.0947 1.4189 1.0945 1.4232 1.0966 1.0958 -DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 4 2 2 2 5 5 10 2 2 5 1 1 3 2 2 8 4 4 9 6 6 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 6 6 5 10 11 10 11 11 5 7 7 3 4 4 8 12 12 9 13 13 9 14 14 8 15 15 94.8886 143.6997 121.4117 84.0601 116.6497 116.6508 114.268 114.2717 109.1989 91.5004 123.1508 145.3488 133.7205 136.7286 89.551 116.0392 123.1531 120.8077 115.5966 122.6914 121.712 122.3538 119.1234 118.5227 121.4478 119.7871 118.7651 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 4 6 6 6 3 3 6 6 3 3 4 4 2 2 10 10 11 11 2 2 7 7 2 2 5 5 2 2 12 12 4 4 13 13 6 6 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 10 11 5 10 11 5 7 5 7 8 12 8 12 1 4 1 4 1 4 1 3 1 3 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 0.0045 114.2173 -114.2126 180.0006 -65.7866 65.7836 -0.0047 -180.0044 -180.0021 -0.0017 180.0047 0.0033 0.0002 -180.0012 180.0047 -0.0042 63.4046 -116.6043 -63.3937 116.5974 -180.0048 0.0046 -0.0054 180.004 0.0025 -179.9998 180.0031 0.0008 0.0004 -180.0003 180.0017 0.0011 -0.0019 -180.001 180.0004 0.0013 0.0005 -180.0003 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.241608 0.000000 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13246 0.85919 0.97948 0.82308 1.21071 1.22823 0.96281 0.27606 0.33484 0.32978 1.17434 0.81381 0.76301 0.36374 0.93263 0.93621 0.74914 -0.10861 -0.08555 0.15473 1.17425 0.81411 0.72922 0.67585 0.84569 0.89537 0.94922 0.12050 0.16377 0.28613 1.17429 0.81371 0.76734 0.35837 0.93410 0.94178 0.79426 -0.03185 -0.11066 0.24086 1.17460 0.81372 0.79710 0.32130 0.90766 0.90686 0.68058 0.10377 0.11408 0.14819 1.17432 0.81405 0.75184 0.52748 0.92811 0.95096 0.76874 0.05083 0.19054 0.23527 1.17435 0.81401 0.75743 0.52010 0.93002 0.96684 0.74090 0.06498 0.18268 0.20813 1.17443 0.81413 0.76168 0.51089 0.94860 0.91713 0.73754 0.15024 -0.03824 0.23820 1.17440 0.81415 0.75767 0.51101 0.93242 0.92774 0.75604 0.04225 0.05943 0.24179 0.51152 0.23435 0.51151 0.23438 0.52050 0.22371 0.51812 0.20550 0.51884 0.24347 0.51901 0.24176 3.3726 -1.5372 -0.0009 3.7064 -55.4320 -46.2081 -52.8433 5.3781 0.0035 -0.0014 -3.9376 5.2864 -1.3488 5.3781 0.0035 -0.0014 44.2454 6.1839 0.0014 5.2895 -12.5973 -0.0033 -9.3334 -0.5385 -0.0018 0.0006 -933.2417 -382.9794 -61.9421 25.6056 0.0264 -4.5021 -0.0060 -0.0042 0.0057 -209.2045 -164.1189 -82.0173 -0.0085 0.0024 -1.7427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.346459 0.000000 2.615829 1.542681 0.000000 2.560903 1.424782 2.187347 0.000000 1.244715 2.101789 1.596009 1.508303 0.000000 4.723072 1.401913 2.798425 2.465240 3.482905 0.000000 3.573159 2.491193 3.575829 1.407893 2.784042 2.925388 0.000000 5.314195 2.396852 3.937197 2.770222 4.157636 1.423767 2.479076 0.000000 4.863876 2.801384 4.238355 2.391978 3.899530 2.494247 1.418903 1.423181 0.000000 3.079151 2.264488 1.104391 2.966882 2.283816 3.320630 4.309641 4.525660 4.920136 0.000000 3.079156 2.264498 1.104389 2.966853 2.283860 3.320632 4.309576 4.525631 4.920083 1.800426 0.000000 5.519594 2.200485 3.243845 3.474485 4.279252 1.094659 4.019812 2.195867 3.482908 3.573979 3.573994 0.000000 3.685453 3.490986 4.362141 2.201019 3.240418 4.019841 1.094454 3.477271 2.200841 5.077607 5.077534 5.114256 0.000000 6.409881 3.396705 4.911711 3.866477 5.245333 2.179337 3.456428 1.096632 2.172221 5.433926 5.433897 2.518192 4.364450 0.000000 5.752670 3.896436 5.327747 3.397665 4.886524 3.469422 2.181445 2.174165 1.095751 5.998513 5.998451 4.363890 2.538625 2.474131 0.000000 3.7331287 1.3804645 1.0144031 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2149 LenP2D= 8180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.79D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.967805528951 -383.016907385188 -0.049101856237 -383.063439689527 -0.046532304339 -382.800753290009 0.262686399519 -383.090921847929 -0.290168557920 -383.113411545650 -0.022489697721 -383.113486692973 -0.000075147323 -383.113497352085 -0.000010659111 -383.113500626997 -0.000003274912 -383.113472499489 0.000028127507 -383.113472491729 0.000000007760 -383.113472583846 -0.000000092117 -383.113472601285 -0.000000017438 -383.113472606331 -0.000000005046 -383.113472606575 -0.000000000244 -383.113472606587 -0.000000000012 -383.113472606587 0.000000000000 -383.113472607 17 3.820996110140e+02 -1.678989593451e+03 5.205962201700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787214. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32689345e+00 -6.04778089e-01 -3.52551252e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.071706336 0.031776406 0.000019612 0.007318302 -0.020494000 -0.000024196 -0.020190383 -0.015553688 0.000033761 0.004740937 0.025071972 0.000003682 0.025717260 -0.021294154 -0.000020532 0.013177799 -0.022935649 0.000005339 0.009959420 0.021247299 -0.000015656 0.006693128 0.006715906 -0.000005333 0.015533244 0.002374580 0.000018344 -0.002200648 -0.005263848 -0.004803897 -0.002200433 -0.005264216 0.004786642 0.004731537 -0.007561765 0.000004652 -0.002513189 0.008455519 0.000001508 0.005853475 -0.000801837 -0.000001767 0.005085889 0.003527476 -0.000002159 0.071706336 0.015612970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -383.129482735141 -383.129603662033 -0.000120926893 -383.129573973267 0.000029688766 -383.129609311859 -0.000035338592 -383.129610892029 -0.000001580170 -383.129572146244 0.000038745784 -383.129572064986 0.000000081259 -383.129572238067 -0.000000173081 -383.129572253177 -0.000000015110 -383.129572261256 -0.000000008079 -383.129572261847 -0.000000000591 -383.129572261859 -0.000000000012 -383.129572261859 0.000000000000 -383.129572262 13 3.812317360414e+02 -1.657966093627e+03 5.106120807146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14786018. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.768521 -9.999740 -9.934317 -9.932183 -9.931707 -9.928444 -9.927800 -9.923189 -9.919323 -0.961571 -0.819013 -0.750872 -0.697396 -0.635539 -0.584147 -0.541211 -0.498969 -0.451977 -0.430681 -0.418111 -0.412539 -0.386189 -0.377098 -0.363766 -0.336612 -0.329325 -0.322682 -0.303707 -0.248559 -0.239707 -0.210840 -0.100916 -0.055835 -0.009892 0.068477 0.086294 0.086986 0.112352 0.115097 0.122309 0.133482 0.157295 0.174238 0.189695 0.207181 0.216316 0.221716 0.244014 0.257509 0.262035 0.287285 0.289581 0.299583 0.304923 0.339590 0.347447 0.362025 0.374615 0.378295 0.388643 0.400182 0.415900 0.422983 0.448136 0.449852 0.477323 0.487551 0.528727 0.537982 0.550259 0.588827 0.595314 0.626438 0.667417 0.684014 0.746626 0.809138 0.811802 0.881634 0.891330 0.906395 0.932229 0.962000 0.973388 1.009044 1.099691 1.112926 1.122503 1.181743 1.251948 1.299647 1.433800 1.659615 22.257440 22.483974 22.515148 22.553898 22.586215 22.649069 22.669463 22.771938 41.525400 29.116767 15.956632 15.953880 15.956730 15.955529 15.955394 15.956566 15.952226 15.956139 2.700479 1.511434 1.507795 1.634633 1.563509 1.499326 1.500865 1.345799 1.447791 1.491777 0.984411 1.432645 1.625708 1.303420 1.722332 1.110800 1.569012 1.653349 1.507785 1.226926 1.238041 2.278170 1.726125 1.418266 1.793340 1.393399 1.721430 1.246059 1.266727 1.126203 1.192583 1.389503 1.123140 1.435657 1.309449 1.147310 1.662047 1.458299 1.532831 1.288893 1.523023 1.861930 1.160824 1.296065 1.561614 1.873812 1.879758 1.402500 1.392052 1.801364 1.972817 2.208653 1.451240 2.062974 2.451725 1.447844 2.178299 1.802453 2.200519 1.502064 2.108128 2.576473 2.526237 2.077122 2.161799 2.525383 3.505159 2.553013 2.422917 2.892320 2.850678 2.828136 2.974635 2.992211 3.074023 2.998970 2.795060 2.660513 2.640349 2.565534 2.605890 2.738349 2.867136 5.103065 57.417951 57.412540 57.402652 57.405082 57.401433 57.393387 57.381960 57.380143 105.844563 3.812317360414D+02 PT214.900S 2017-07-11T19:01:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.136644 0.306558 -0.654102 0.117790 0.032158 -0.392154 -0.359457 -0.214597 -0.216905 0.254136 0.254115 0.255792 0.276385 0.237690 0.239236 0.00000 -9.92844 -9.92780 -9.92319 -9.91932 -0.96157 -0.81901 -0.75087 -0.69740 -0.63554 -0.58415 -0.54121 -0.49897 -0.45198 -0.43068 -0.41811 -0.41254 -0.38619 -0.37710 -0.36377 -0.33661 -0.32932 -0.32268 -0.30371 -0.24856 -0.23971 -0.21084 -0.10092 -0.05583 -0.00989 0.06848 0.08629 0.08699 0.11235 0.11510 0.12231 0.13348 0.15729 0.17424 0.18970 0.20718 0.21632 0.22172 0.24401 0.25751 0.26204 0.28728 0.28958 0.29958 0.30492 0.33959 0.34745 0.36203 0.37462 0.37830 0.38864 0.40018 0.41590 0.42298 0.44814 0.44985 0.47732 0.48755 0.52873 0.53798 0.55026 0.58883 0.59531 0.62644 0.66742 0.68401 0.74663 0.80914 0.81180 0.88163 0.89133 0.90639 0.93223 0.96200 0.97339 1.00904 1.09969 1.11293 1.12250 1.18174 1.25195 1.29965 1.43380 1.65961 22.25744 22.48397 22.51515 22.55390 22.58622 22.64907 22.66946 22.77194 41.52540 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 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 -18.76852 -9.99974 -9.93432 -9.93218 -9.93171 -9.92844 -9.92780 -9.92319 -9.91932 -0.96157 -0.81901 -0.75087 -0.69740 -0.63554 -0.58415 -0.54121 -0.49897 -0.45198 -0.43068 -0.41811 -0.41254 -0.38619 -0.37710 -0.36377 -0.33661 -0.32932 -0.32268 -0.30371 -0.24856 -0.23971 -0.21084 -0.10092 -0.05583 -0.00989 0.06848 0.08629 0.08699 0.11235 0.11510 0.12231 0.13348 0.15729 0.17424 0.18970 0.20718 0.21632 0.22172 0.24401 0.25751 0.26204 0.28728 0.28958 0.29958 0.30492 0.33959 0.34745 0.36203 0.37462 0.37830 0.38864 0.40018 0.41590 0.42298 0.44814 0.44985 0.47732 0.48755 0.52873 0.53798 0.55026 0.58883 0.59531 0.62644 0.66742 0.68401 0.74663 0.80914 0.81180 0.88163 0.89133 0.90639 0.93223 0.96200 0.97339 1.00904 1.09969 1.11293 1.12250 1.18174 1.25195 1.29965 1.43380 1.65961 22.25744 22.48397 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-0.41623 -0.57946 -0.63736 -0.13008 -0.67477 -0.47290 -0.63171 1.92962 -2.17687 -0.00053 -2.58887 -1.08321 1.57939 -2.53477 0.53085 -0.05900 -0.00053 0.13532 -0.01646 -0.01977 -0.00412 -0.04293 -0.03109 0.04463 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13256 0.85911 0.98369 0.84518 1.13606 1.26778 0.95999 0.25350 0.37740 0.34377 1.17445 0.81388 0.76148 0.43066 0.91547 0.91184 0.73369 -0.10186 -0.09605 0.17604 1.17432 0.81415 0.72879 0.68228 0.83023 0.88790 0.94131 0.12780 0.15904 0.27506 1.17444 0.81384 0.76083 0.45263 0.89292 0.91697 0.78087 -0.02952 -0.11030 0.24535 1.17476 0.81376 0.79664 0.37900 0.87686 0.88384 0.65953 0.08791 0.12287 0.16018 1.17438 0.81410 0.75170 0.54962 0.91117 0.94132 0.76292 0.05711 0.18150 0.24115 1.17442 0.81407 0.75774 0.54569 0.91173 0.95240 0.73459 0.05347 0.17227 0.22055 1.17447 0.81416 0.76166 0.52171 0.94074 0.91022 0.73251 0.14375 -0.04229 0.24110 1.17443 0.81418 0.75731 0.52341 0.92197 0.92086 0.75477 0.04888 0.05097 0.24537 0.50716 0.24194 0.50716 0.24193 0.51434 0.23270 0.51255 0.22212 0.51492 0.25397 0.51463 0.25161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.159038 0.280395 -0.620885 0.101972 0.044655 -0.384985 -0.336925 -0.198011 -0.212156 0.250902 0.250914 0.252960 0.265335 0.231107 0.233760 0.00000 1.47381789e+00 -5.61816820e-01 1.56373173e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7461 -1.4280 0.0004 4.0090 -56.7202 -45.5035 -53.5793 5.1851 -0.0007 0.0002 -4.7859 6.4309 -1.6449 5.1851 -0.0007 0.0002 56.0135 6.0437 0.0123 6.0243 -12.3783 0.0108 -8.4661 -0.8338 0.0047 -0.0015 -1028.8853 -384.1295 -63.6493 20.6606 -0.0423 -10.3967 0.0029 -0.0322 0.0041 -218.7238 -177.3454 -83.9699 0.0045 -0.0106 -3.6739 0 -383.1295723 8.037E-9 3.202E-4 -3.5582144,4.7811816,-1.2229672,3.8550189,-0.0005567,0.0001588 C01 [X(C8H6O1)] 1.4738179 -0.5618168 0.0001564 @ 0.000926049 -0.000244031 -0.000006692 0.000129193 -0.000015621 0.000005850 0.000186884 0.000870784 -0.000016897 0.000037233 0.000671723 -0.000007312 -0.000709261 -0.001117282 0.000024949 -0.000512659 0.000143265 0.000002179 0.000016790 -0.000475207 -0.000005407 0.000289420 -0.000071326 -0.000000776 -0.000101194 0.000023044 0.000002738 -0.000020516 0.000059212 0.000054820 -0.000021285 0.000064445 -0.000052966 -0.000138051 0.000020219 -0.000000585 0.000120407 -0.000013821 0.000000396 -0.000113641 0.000039573 -0.000000535 -0.000089369 0.000045024 0.000000238 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000137953 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2054.inp" -scrdir="/scratch/" chk=000137953-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 000137953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.001126 0.000321 0.005683 0.001834 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.975720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.9927019320 102 240 102 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.346459 0.000000 2.615830 1.542681 0.000000 2.560902 1.424782 2.187347 0.000000 1.244715 2.101789 1.596008 1.508302 0.000000 4.723072 1.401912 2.798424 2.465240 3.482905 0.000000 3.573159 2.491193 3.575829 1.407894 2.784043 2.925388 0.000000 5.314195 2.396852 3.937196 2.770222 4.157636 1.423767 2.479076 0.000000 4.863876 2.801385 4.238356 2.391979 3.899531 2.494248 1.418903 1.423182 0.000000 3.079151 2.264487 1.104391 2.966881 2.283815 3.320629 4.309641 4.525660 4.920136 0.000000 3.079155 2.264499 1.104389 2.966853 2.283859 3.320632 4.309576 4.525631 4.920083 1.800426 0.000000 5.519594 2.200485 3.243845 3.474485 4.279252 1.094659 4.019811 2.195866 3.482908 3.573979 3.573995 0.000000 3.685452 3.490986 4.362140 2.201019 3.240417 4.019841 1.094454 3.477271 2.200842 5.077606 5.077533 5.114256 0.000000 6.409880 3.396705 4.911710 3.866477 5.245333 2.179336 3.456427 1.096632 2.172221 5.433925 5.433897 2.518191 4.364450 0.000000 5.752669 3.896435 5.327747 3.397666 4.886524 3.469422 2.181444 2.174165 1.095750 5.998513 5.998450 4.363889 2.538626 2.474130 0.000000 C8H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,3,2,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:15O1C3CC3C3C3C3C3C3HHHHHH/rB:;s2;s2;s1s3s4;s2;s4;s6;s7s8;s3;s3;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 3.7331281 1.3804645 1.0144030 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= 2211 NPrTT= 11532 LenC2= 2149 LenP2D= 8180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.79D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.990180706398 -382.967108758031 0.023071948366 -383.079139884174 -0.112031126142 -383.108233534823 -0.029093650649 -383.128644887999 -0.020411353177 -383.129470957411 -0.000826069412 -383.129588896644 -0.000117939233 -383.129602212595 -0.000013315951 -383.129603438262 -0.000001225667 -383.129573698541 0.000029739721 -383.129573682578 0.000000015963 -383.129573767296 -0.000000084717 -383.129573784765 -0.000000017469 -383.129573793242 -0.000000008477 -383.129573793562 -0.000000000320 -383.129573793571 -0.000000000009 -383.129573793567 0.000000000004 -383.129573794 17 3.812317438810e+02 -1.657966124943e+03 5.106121053367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14786186. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14779797. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.59D-15 2.08D-09 XBig12= 3.16D+02 1.03D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.59D-15 2.08D-09 XBig12= 7.28D+01 1.75D+00. 45 vectors produced by pass 2 Test12= 4.59D-15 2.08D-09 XBig12= 3.66D-01 8.31D-02. 45 vectors produced by pass 3 Test12= 4.59D-15 2.08D-09 XBig12= 2.94D-04 2.45D-03. 35 vectors produced by pass 4 Test12= 4.59D-15 2.08D-09 XBig12= 6.25D-08 3.79D-05. 7 vectors produced by pass 5 Test12= 4.59D-15 2.08D-09 XBig12= 8.77D-12 3.60D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.08D-09 XBig12= 1.02D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.501 0.080 91.178 -0.006 0.001 38.211 257.369 -16.383 192.272 -0.014 0.003 57.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT303.200S 2017-07-11T19:02:34.000+02:00 -18.76852 -9.99974 -9.93432 -9.93218 -9.93171 -9.92844 -9.92780 -9.92319 -9.91932 -0.96157 -0.81901 -0.75087 -0.69740 -0.63554 -0.58415 -0.54121 -0.49897 -0.45198 -0.43068 -0.41811 -0.41254 -0.38619 -0.37710 -0.36377 -0.33661 -0.32932 -0.32268 -0.30371 -0.24856 -0.23971 -0.21084 -0.10092 -0.05583 -0.00989 0.06847 0.08629 0.08698 0.11235 0.11510 0.12231 0.13348 0.15729 0.17425 0.18969 0.20718 0.21632 0.22171 0.24401 0.25751 0.26203 0.28727 0.28958 0.29959 0.30492 0.33958 0.34745 0.36203 0.37461 0.37830 0.38865 0.40018 0.41590 0.42299 0.44814 0.44986 0.47733 0.48756 0.52873 0.53798 0.55027 0.58884 0.59532 0.62645 0.66742 0.68402 0.74663 0.80914 0.81181 0.88164 0.89133 0.90640 0.93223 0.96200 0.97338 1.00903 1.09968 1.11292 1.12250 1.18174 1.25194 1.29964 1.43380 1.65961 22.25744 22.48397 22.51515 22.55390 22.58622 22.64907 22.66946 22.77194 41.52540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.159042 0.280408 -0.620905 0.101946 0.044655 -0.384985 -0.336921 -0.198001 -0.212151 0.250908 0.250920 0.252962 0.265346 0.231100 0.233760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.159042 0.280408 -0.119077 0.101946 0.044655 -0.132023 -0.071575 0.033100 0.021609 0.00000 -1.44776270e+00 6.25833072e-01 1.55871784e-04 1.20500530e+02 8.01291959e-02 9.11778254e+01 -5.68216244e-03 1.37261231e-03 3.82113958e+01 -0.0008 -0.0002 -0.0001 8.6706 18.5321 22.4511 119.2522 209.2301 261.0307 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 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 119.2500 209.2292 261.0304 383.8872 446.9264 490.6806 537.6593 560.8141 615.6489 707.0854 728.5697 773.6217 804.7336 883.8067 927.0621 955.8165 972.5413 998.7416 999.8770 1070.0167 1076.0888 1144.0723 1150.3891 1174.0243 1194.5779 1273.8779 1396.0265 1426.1584 1436.9476 1450.0250 1598.0512 1607.1406 1715.1370 3013.1573 3080.1428 3128.2355 3144.2733 3157.3376 3168.2164 5.6459 2.7731 7.1613 2.8962 3.4489 4.9651 5.1335 2.2966 6.2627 2.7253 6.4027 1.3317 4.8833 1.2754 7.9411 1.4202 2.3072 2.1936 1.3436 1.1846 3.1256 1.8070 1.7916 1.3747 1.6196 1.4839 3.6856 2.0541 1.3884 2.3682 7.3895 7.3960 12.4600 1.0588 1.1048 1.0861 1.0903 1.0961 1.0996 0.0473 0.0715 0.2875 0.2515 0.4059 0.7043 0.8743 0.4256 1.3985 0.8028 2.0024 0.4696 1.8632 0.5870 4.0212 0.7645 1.2857 1.2892 0.7914 0.7991 2.1325 1.3936 1.3970 1.1164 1.3617 1.4187 4.2320 2.4615 1.6891 2.9337 11.1185 11.2553 21.5957 5.6638 6.1758 6.2620 6.3510 6.4379 6.5032 1.6616 7.9920 0.5652 3.3096 9.7970 1.4739 2.1872 4.2791 2.4990 6.3770 2.5792 77.6174 4.3683 0.1429 48.9969 0.7096 6.5667 1.9538 0.4090 0.5917 26.3278 15.8469 1.0846 14.6443 1.8229 15.3158 10.7137 9.2644 3.5691 14.3969 94.7278 9.5649 351.5370 22.9782 11.9877 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