Gaussian 09 GINC-KIMIK2071 CBGUSER 000272129 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7935.inp" -scrdir="/scratch/" chk=000272129.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 6 7 4 5 6 7 5 10 11 12 13 8 9 14 15 16 17 18 19 1.2079 1.2079 1.5282 1.5282 1.512 1.5121 1.5052 1.0932 1.0887 1.0932 1.0887 1.4989 1.4989 1.0982 1.1001 1.1006 1.0982 1.1001 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 3 3 5 5 10 3 3 4 4 12 1 1 3 2 2 3 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 6 7 7 10 11 10 11 11 12 13 12 13 13 3 8 8 3 9 9 14 15 16 15 16 16 17 18 19 18 19 19 118.7299 117.5109 117.5296 118.7156 114.4225 117.7645 119.3282 119.9764 120.1644 110.9071 117.7657 119.3268 119.9787 120.1587 110.9095 122.0411 122.9741 114.9803 122.0382 122.9759 114.9813 112.2719 111.7195 111.3206 106.4931 107.1593 107.5819 112.2751 111.7171 111.3222 106.4916 107.1597 107.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 10 10 11 11 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 11 10 11 12 13 12 13 1 8 1 8 1 8 2 9 2 9 2 9 12 13 12 13 14 15 16 14 15 16 17 18 19 17 18 19 -3.9464 -143.2646 140.85 1.5318 140.8389 1.5165 -3.965 -143.2873 21.5426 -157.7033 89.4275 -89.8183 -124.2947 56.4594 89.3585 -89.8821 21.4856 -157.755 -124.3656 56.3938 -146.1024 -1.8399 -1.8391 142.4233 112.5957 -127.8415 -7.5424 -68.1663 51.3965 171.6956 112.641 -127.7977 -7.5011 -68.1264 51.435 171.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2712 LenP2D= 10073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00606 0.00720 0.00781 0.00800 0.01898 0.01972 0.02929 0.03007 0.03498 0.03653 0.03804 0.07171 0.07218 0.07255 0.07470 0.08821 0.10513 0.11168 0.15786 0.16000 0.16000 0.16000 0.16000 0.16124 0.16554 0.18384 0.20196 0.24153 0.24838 0.24946 0.25000 0.26487 0.27178 0.30383 0.31144 0.31773 0.32497 0.33543 0.33615 0.33657 0.33669 0.33887 0.34166 0.34440 0.34482 0.34967 0.35146 0.36069 0.84544 1.00962 RFO step: Lambda=-8.10816699D-06. 1 2 3 0.00236497 0.00000540 0.00000000 0.00000466 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.38602 2.38603 2.93961 2.93961 2.86679 2.86677 2.87208 2.06677 2.06540 2.06677 2.06540 2.88084 2.88083 2.08635 2.09060 2.07920 2.08634 2.09061 2.07920 2.03361 1.98774 1.98776 2.03363 2.12221 1.99717 2.04064 2.06228 2.05623 2.03789 1.99719 2.04065 2.06226 2.05623 2.03790 2.11507 2.11305 2.04966 2.11504 2.11305 2.04970 1.95881 1.91267 1.91320 1.86132 1.90294 1.91403 1.95884 1.91264 1.91320 1.86132 1.90297 1.91400 -0.11972 -2.59375 2.48897 0.01495 2.48904 0.01497 -0.11972 -2.59379 0.09565 -2.93557 1.23532 -1.79590 -2.46915 0.78281 1.23487 -1.79651 0.09520 -2.93618 -2.46968 0.78213 -2.66111 -0.05538 -0.05532 2.55041 2.12569 -2.09296 0.00845 -1.12613 0.93840 3.03981 2.12601 -2.09265 0.00870 -1.12566 0.93886 3.04022 -0.00033 -0.00033 0.00004 0.00004 0.00059 0.00059 -0.00018 0.00009 0.00030 0.00009 0.00030 0.00024 0.00024 0.00020 0.00012 0.00018 0.00020 0.00012 0.00018 -0.00009 0.00009 0.00009 -0.00009 0.00002 0.00020 0.00005 0.00032 0.00004 -0.00039 0.00020 0.00005 0.00032 0.00004 -0.00040 0.00015 0.00032 -0.00049 0.00016 0.00032 -0.00049 -0.00012 0.00008 0.00009 0.00002 0.00003 -0.00010 -0.00012 0.00008 0.00009 0.00002 0.00003 -0.00010 -0.00018 0.00016 -0.00013 0.00021 -0.00013 0.00021 -0.00018 0.00016 0.00001 0.00008 -0.00008 -0.00001 -0.00007 0.00001 -0.00009 0.00000 0.00001 0.00009 -0.00007 0.00001 0.00024 0.00005 0.00005 -0.00013 0.00008 0.00008 0.00006 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00007 -0.00001 -0.00001 -0.00002 -0.00039 -0.00039 0.00071 0.00072 0.00008 0.00008 -0.00093 0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00004 -0.00017 0.00010 0.00017 -0.00017 0.00010 0.00017 -0.00040 -0.00074 -0.00074 -0.00040 0.00156 0.00014 -0.00022 0.00028 0.00019 -0.00038 0.00014 -0.00022 0.00028 0.00019 -0.00038 -0.00022 -0.00031 0.00052 -0.00022 -0.00031 0.00052 0.00077 0.00019 -0.00001 0.00003 -0.00027 -0.00074 0.00077 0.00020 -0.00001 0.00003 -0.00028 -0.00074 -0.00131 -0.00052 -0.00008 0.00072 -0.00008 0.00072 -0.00131 -0.00052 -0.00013 0.00001 -0.00123 -0.00109 -0.00064 -0.00051 -0.00119 -0.00108 -0.00009 0.00001 -0.00060 -0.00050 0.00034 0.00039 0.00039 0.00045 0.00108 0.00173 0.00093 0.00095 0.00160 0.00080 0.00106 0.00171 0.00091 0.00096 0.00161 0.00081 -0.00094 -0.00094 -0.00001 -0.00001 0.00187 0.00186 -0.00137 0.00026 0.00083 0.00026 0.00083 0.00050 0.00050 0.00058 0.00025 0.00050 0.00058 0.00025 0.00050 -0.00022 0.00089 0.00088 -0.00024 -0.00063 0.00226 -0.00031 0.00286 0.00222 -0.00455 0.00226 -0.00032 0.00288 0.00222 -0.00456 0.00066 0.00158 -0.00241 0.00064 0.00155 -0.00245 -0.00059 0.00052 0.00073 0.00017 -0.00001 -0.00087 -0.00061 0.00054 0.00073 0.00017 -0.00001 -0.00087 -0.00148 0.00388 -0.00160 0.00376 -0.00165 0.00374 -0.00148 0.00391 -0.00162 0.00000 -0.00198 -0.00036 -0.00199 -0.00037 -0.00227 0.00019 -0.00191 0.00055 -0.00223 0.00023 0.00318 0.00282 0.00280 0.00245 0.00417 0.00435 0.00406 0.00249 0.00268 0.00238 0.00454 0.00473 0.00445 0.00203 0.00221 0.00194 -0.00133 -0.00133 0.00071 0.00071 0.00195 0.00194 -0.00231 0.00030 0.00088 0.00030 0.00088 0.00046 0.00046 0.00041 0.00034 0.00066 0.00041 0.00034 0.00067 -0.00062 0.00015 0.00014 -0.00064 0.00094 0.00239 -0.00053 0.00314 0.00241 -0.00494 0.00239 -0.00054 0.00316 0.00241 -0.00494 0.00044 0.00127 -0.00189 0.00043 0.00124 -0.00193 0.00018 0.00071 0.00072 0.00020 -0.00028 -0.00161 0.00016 0.00074 0.00072 0.00020 -0.00029 -0.00161 -0.00279 0.00337 -0.00168 0.00447 -0.00173 0.00445 -0.00279 0.00339 -0.00174 0.00001 -0.00320 -0.00145 -0.00263 -0.00088 -0.00346 -0.00089 -0.00200 0.00056 -0.00283 -0.00027 0.00352 0.00322 0.00320 0.00289 0.00525 0.00608 0.00499 0.00344 0.00427 0.00318 0.00561 0.00644 0.00536 0.00299 0.00382 0.00274 2.38469 2.38469 2.94032 2.94032 2.86873 2.86871 2.86977 2.06707 2.06628 2.06708 2.06628 2.88130 2.88129 2.08676 2.09095 2.07986 2.08675 2.09096 2.07986 2.03299 1.98789 1.98790 2.03299 2.12314 1.99956 2.04010 2.06542 2.05864 2.03296 1.99958 2.04011 2.06542 2.05864 2.03295 2.11551 2.11432 2.04778 2.11547 2.11429 2.04778 1.95899 1.91339 1.91392 1.86152 1.90266 1.91241 1.95900 1.91337 1.91392 1.86152 1.90269 1.91239 -0.12251 -2.59038 2.48729 0.01942 2.48731 0.01942 -0.12251 -2.59040 0.09391 -2.93556 1.23212 -1.79735 -2.47178 0.78193 1.23141 -1.79740 0.09320 -2.93561 -2.47251 0.78186 -2.65759 -0.05216 -0.05213 2.55331 2.13094 -2.08688 0.01343 -1.12269 0.94268 3.04299 2.13162 -2.08622 0.01406 -1.12267 0.94268 3.04296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000589 0.000193 0.007432 0.002365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193294e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 6 7 4 5 6 7 5 10 11 12 13 8 9 14 15 16 17 18 19 1.2626 1.2626 1.5556 1.5556 1.517 1.517 1.5198 1.0937 1.093 1.0937 1.093 1.5245 1.5245 1.104 1.1063 1.1003 1.104 1.1063 1.1003 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 4 4 5 5 6 3 3 5 5 10 3 3 4 4 12 1 1 3 2 2 3 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 6 7 7 10 11 10 11 11 12 13 12 13 13 3 8 8 3 9 9 14 15 16 15 16 16 17 18 19 18 19 19 116.5174 113.8893 113.8904 116.5183 121.5936 114.4295 116.9199 118.1601 117.8135 116.7627 114.4304 116.9208 118.1586 117.8133 116.7628 121.1845 121.0688 117.4371 121.183 121.0689 117.4394 112.2314 109.5882 109.6184 106.646 109.0306 109.6656 112.2335 109.586 109.6185 106.6455 109.0323 109.6644 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 10 10 11 11 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 10 11 10 11 12 13 12 13 1 8 1 8 1 8 2 9 2 9 2 9 12 13 12 13 14 15 16 14 15 16 17 18 19 17 18 -6.8597 -148.6107 142.6075 0.8565 142.6113 0.8576 -6.8594 -148.6131 5.4806 -168.1959 70.7788 -102.8976 -141.472 44.8516 70.7528 -102.9325 5.4547 -168.2306 -141.502 44.8127 -152.4706 -3.1728 -3.1699 146.128 121.7933 -119.9176 0.4839 -64.5226 53.7665 174.1681 121.8115 -119.9003 0.4985 -64.4956 53.7927 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.569526 0.000000 2.383917 2.383941 0.000000 2.937486 3.320670 1.528191 0.000000 3.321444 2.937020 1.528194 1.505223 0.000000 1.207879 3.500374 1.512030 2.615911 2.599544 0.000000 3.499988 1.207880 1.512091 2.599336 2.615773 2.542297 0.000000 2.382490 3.702427 2.539092 3.911876 3.435244 1.498861 3.057517 0.000000 3.701227 2.382512 2.539159 3.435629 3.911970 3.056974 1.498862 3.595194 0.000000 2.646979 4.347944 2.255462 1.093250 2.259491 2.788514 3.497415 4.222777 4.093764 0.000000 3.846842 3.363059 2.269433 1.088660 2.257806 3.528471 2.787750 4.787525 3.462802 1.797168 0.000000 4.348564 2.646210 2.255476 2.259515 1.093247 3.497531 2.788279 4.093307 4.222836 3.167104 2.598711 0.000000 3.364245 3.846715 2.269428 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0.19268 0.23912 0.32194 0.36551 0.31221 -0.09129 -0.06792 0.12691 -0.10644 -0.24961 -0.51510 0.04136 -0.16940 0.73585 -0.11173 0.02367 0.70609 0.41845 -0.00803 0.70665 0.17209 -0.64292 0.12145 0.50256 -1.26467 -0.28002 -0.27701 -0.12358 -0.14621 -0.25920 0.16065 -0.29065 -0.07360 -0.77766 0.83296 -0.75640 -0.52144 0.27946 -0.90900 0.47707 -1.05941 -1.15845 -0.78763 1.00795 0.97120 0.80427 -0.09835 -0.57344 -0.21759 -0.63805 -0.50065 0.22521 -0.06715 0.01272 0.00102 -0.09651 -0.09627 -0.03242 0.02101 -0.04383 0.01446 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13246 0.85919 0.97729 0.83553 1.15218 1.14446 1.10475 0.27866 0.37679 0.29017 1.13246 0.85919 0.97729 0.83551 1.15198 1.14386 1.10556 0.27849 0.37675 0.29041 1.17418 0.81402 0.73471 0.48028 0.89672 0.83604 0.93203 -0.02071 -0.10718 0.06621 1.17421 0.81433 0.73489 0.61677 0.97048 0.84735 0.87092 0.26648 0.13306 0.11052 1.17421 0.81433 0.73489 0.61677 0.97047 0.84748 0.87080 0.26646 0.13329 0.11031 1.17459 0.81381 0.79486 0.34603 0.85342 0.80667 0.82538 0.09593 0.11327 0.06970 1.17459 0.81381 0.79487 0.34596 0.85336 0.80621 0.82587 0.09591 0.11340 0.06956 1.17416 0.81425 0.72740 0.70574 0.94590 0.90850 0.90353 0.23646 0.18749 0.18070 1.17416 0.81425 0.72739 0.70576 0.94591 0.90864 0.90338 0.23644 0.18773 0.18046 0.50889 0.22410 0.51463 0.23913 0.50889 0.22408 0.51462 0.23916 0.50703 0.25103 0.50543 0.23497 0.50627 0.23715 0.50703 0.25102 0.50541 0.23497 0.50627 0.23715 0.0011 0.4114 0.0006 0.4114 -64.3720 -49.0129 -53.2498 0.0187 9.4496 -0.0089 -8.8271 6.5320 2.2951 0.0187 9.4496 -0.0089 -0.6845 6.4635 0.0046 -0.1637 -1.9704 0.0760 -0.2133 -2.5777 -0.0262 3.9129 -714.8503 -524.6403 -293.8644 0.0401 26.0356 -0.0286 0.2661 -10.2819 0.1730 -179.4128 -164.7225 -128.1391 0.0592 -3.0578 -0.0174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.806635 0.000000 2.424720 2.424698 0.000000 2.884630 3.165609 1.555575 0.000000 3.165862 2.884593 1.555574 1.519838 0.000000 1.262629 3.716977 1.517038 2.613127 2.575393 0.000000 3.716864 1.262631 1.517031 2.575372 2.613134 2.648423 0.000000 2.430013 4.110932 2.599364 3.993286 3.582188 1.524476 3.179162 0.000000 4.110563 2.430009 2.599384 3.582511 3.993361 3.178940 1.524470 3.503477 0.000000 2.473124 4.210376 2.241249 1.093686 2.252774 2.713022 3.462138 4.222125 4.233623 0.000000 3.871438 3.030437 2.270215 1.092963 2.248248 3.534309 2.696560 4.841009 3.602446 1.862054 0.000000 4.210621 2.473113 2.241261 2.252760 1.093689 3.462182 2.713054 4.233336 4.222220 3.165718 2.546498 0.000000 3.030857 3.871488 2.270227 2.248248 1.092965 2.696604 3.534329 3.601965 4.841009 2.546521 3.141859 1.862060 0.000000 3.179070 3.926967 2.940988 4.433064 4.171079 2.194663 2.992257 1.104048 2.914473 4.783732 5.105754 4.679016 4.420756 0.000000 3.141254 3.972420 2.823300 4.222597 3.410412 2.163047 3.336634 1.106300 3.993527 4.601475 5.061376 3.868034 3.333562 1.772735 0.000000 2.545913 5.206011 3.519435 4.756304 4.409507 2.158923 4.233617 1.100264 4.410541 4.770502 5.679540 5.159499 4.226222 1.794908 1.803814 0.000000 3.926410 3.179179 2.940846 4.171214 4.432878 2.991842 2.194678 2.914316 1.104044 4.679130 4.421073 4.783577 5.105451 2.102585 3.539688 3.693860 0.000000 3.972081 3.141134 2.823481 3.411009 4.222937 3.336502 2.163016 3.993614 1.106305 3.868602 3.334324 4.601817 5.061658 3.539895 4.653773 4.773748 1.772728 0.000000 5.205653 2.545910 3.519460 4.409880 4.756406 4.233395 2.158917 4.410484 1.100263 5.159840 4.226800 4.770628 5.679553 3.693924 4.773606 5.337925 1.794922 1.803803 0.000000 2.1124194 1.4362034 1.1065885 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2710 LenP2D= 10020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.352481248838 -422.433337218777 -0.080855969938 -422.519005796229 -0.085668577452 -422.092273438008 0.426732358221 -422.559293120734 -0.467019682726 -422.595374868756 -0.036081748023 -422.597238553773 -0.001863685016 -422.597259509262 -0.000020955490 -422.597261246796 -0.000001737534 -422.597411636805 -0.000150390008 -422.597411858052 -0.000000221248 -422.597411801887 0.000000056166 -422.597411881860 -0.000000079974 -422.597411885469 -0.000000003609 -422.597411885543 -0.000000000074 -422.597411885554 -0.000000000010 -422.597411885551 0.000000000003 -422.597411886 17 4.211723109073e+02 -1.893714237208e+03 5.963669639306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19659931. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21784828e-04 1.61839670e-01 2.41746466e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.059163917 -0.009384250 -0.052230485 -0.059198256 -0.009219590 0.052205437 -0.000033199 -0.001892770 0.000007805 0.004193555 -0.005157520 -0.016827870 -0.004177686 -0.005089875 0.016840577 -0.047553178 0.002865449 0.038243149 0.047599565 0.002749486 -0.038203854 0.008408526 0.010841549 0.014462237 -0.008398352 0.010813261 -0.014495707 0.004257839 0.002522465 0.002336947 -0.006960093 -0.000077598 0.001850086 -0.004257219 0.002518972 -0.002348767 0.006953622 -0.000089734 -0.001850546 -0.005589158 0.002482849 -0.001417306 -0.003011750 -0.002890918 0.001812092 0.001752268 -0.000288218 -0.002788194 0.005593833 0.002478133 0.001413763 0.003008562 -0.002897750 -0.001798060 -0.001752796 -0.000283939 0.002788693 0.059198256 0.019581028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.609328513907 -422.609588378773 -0.000259864866 -422.609546963343 0.000041415430 -422.609597479415 -0.000050516072 -422.609599539089 -0.000002059675 -422.609696428585 -0.000096889495 -422.609696614788 -0.000000186203 -422.609696608573 0.000000006215 -422.609696631902 -0.000000023329 -422.609696634905 -0.000000003003 -422.609696635105 -0.000000000201 -422.609696635116 -0.000000000011 -422.609696635120 -0.000000000004 -422.609696635 13 4.205880474673e+02 -1.878830884397e+03 5.893145055702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658588. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.767326 -18.767319 -10.006934 -10.006921 -9.942168 -9.923326 -9.923220 -9.911386 -9.911383 -0.965357 -0.961458 -0.809017 -0.703550 -0.682794 -0.603844 -0.557686 -0.536916 -0.467469 -0.453788 -0.436167 -0.409792 -0.406143 -0.396122 -0.380439 -0.378625 -0.364868 -0.342545 -0.341424 -0.328150 -0.325053 -0.288259 -0.269604 -0.222963 -0.207498 -0.084421 -0.075553 0.062920 0.067535 0.080405 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-0.80687 -0.02367 0.80724 1.10763 -0.49674 -0.62640 0.60399 0.78299 -0.24583 -0.31410 0.06007 -0.45579 0.31844 -0.50361 0.01158 0.54714 0.28237 0.25834 0.23140 -0.18184 0.74361 -0.05690 0.33509 -0.59213 -0.19807 0.60448 -0.31985 0.24261 -0.17317 0.20657 -0.23073 0.47964 0.04342 0.61564 0.28721 0.17549 0.17487 -0.20440 0.38536 -0.32511 -0.72213 0.58569 -1.11774 0.92607 0.61380 -0.43575 0.66752 -0.90719 0.95132 -1.41582 0.23563 -0.73759 -0.70305 -0.22320 0.40884 0.47082 0.33375 -0.10118 -0.15688 -0.06807 -0.01644 -0.00471 0.08295 -0.10762 -0.04780 -0.02962 -0.01046 -0.01966 0.00002 -0.00004 -0.00008 -0.00016 -0.00012 -0.00015 0.00005 -0.00012 -0.00020 0.00594 0.00520 0.00238 0.05812 -0.07495 -0.06931 -0.02412 0.05442 -0.04814 -0.02982 0.04151 0.00933 0.07502 -0.07847 -0.10669 -0.10178 -0.15576 0.01715 -0.13293 0.01452 -0.01237 0.04481 -0.02802 0.00235 0.00314 -0.01070 -0.00567 -0.02384 -0.02918 0.04777 0.03309 -0.02470 0.02212 0.05655 -0.05750 -0.06306 0.02536 -0.07132 0.10161 0.00227 -0.02293 -0.01863 0.00125 0.01077 0.00239 -0.00896 -0.05059 -0.03784 0.01220 -0.08077 -0.03142 0.00458 -0.01205 0.06735 0.04038 -0.04308 -0.03387 0.01547 0.02510 0.03462 0.02094 -0.08955 -0.07050 -0.09277 -0.04078 -0.02848 -0.01175 0.09075 0.04376 -0.06235 0.02318 -0.16293 0.15336 0.02039 -0.05753 0.08301 -0.27980 0.26307 0.22048 -0.15439 0.22002 0.70058 -0.62065 -0.57560 0.21142 -0.43296 0.52245 0.02751 -0.46156 0.19275 -0.03473 0.05622 0.01579 -0.00044 0.00016 -0.00817 0.00652 0.00222 0.00156 -0.00013 0.00363 0.00003 0.00026 0.00088 -0.00018 0.00048 0.00069 -0.00044 0.00224 0.00225 -0.00721 0.00192 -0.00720 0.00828 -0.00196 -0.01052 -0.00621 0.03269 -0.01488 -0.01482 -0.00304 0.00541 0.02507 -0.05062 -0.06067 -0.06486 -0.11242 0.01857 -0.09356 0.00601 -0.00846 0.03463 -0.03806 0.02387 -0.02106 -0.03765 -0.05014 -0.37551 -0.16543 0.46793 -0.03054 -0.15031 0.16200 0.27110 -0.43830 -0.98438 0.62235 -1.09591 1.27098 -0.17968 -0.56449 -0.24090 -0.11304 -0.03989 0.19596 -0.54461 0.06411 -0.13644 -0.05092 -0.35122 -0.14569 0.09068 -0.03445 0.61936 0.36872 -0.10399 -0.17026 0.20824 0.47546 0.64240 0.32696 -0.19879 -1.02750 -0.60643 0.37111 -0.70511 -0.25110 -0.05244 -0.06303 -0.11232 0.27093 -0.04736 -0.51798 -0.98798 0.30476 -0.67769 0.83694 -0.17249 -0.63180 -0.13612 -0.70017 -1.51772 1.35109 0.87132 -0.05713 0.74465 -0.56968 -0.18564 0.62150 -0.08221 -0.07982 -0.08938 -0.05381 0.00140 -0.00395 0.10197 -0.09321 -0.03979 -0.02051 -0.01510 -0.01332 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13255 0.85913 0.97825 0.86598 1.14284 1.17230 1.04717 0.27859 0.38822 0.33955 1.13255 0.85913 0.97825 0.86597 1.14258 1.17171 1.04802 0.27844 0.38831 0.33963 1.17424 0.81402 0.73234 0.52275 0.88802 0.82730 0.92314 -0.02797 -0.08132 0.09301 1.17428 0.81428 0.73887 0.62813 0.97904 0.81836 0.86592 0.27463 0.12595 0.10839 1.17428 0.81428 0.73887 0.62813 0.97903 0.81851 0.86578 0.27463 0.12617 0.10819 1.17469 0.81382 0.79456 0.37320 0.86506 0.82356 0.74648 0.07200 0.08472 0.11234 1.17469 0.81382 0.79456 0.37316 0.86498 0.82299 0.74715 0.07200 0.08504 0.11201 1.17420 0.81427 0.72676 0.71324 0.94939 0.88978 0.89923 0.23771 0.16829 0.18959 1.17420 0.81427 0.72676 0.71324 0.94940 0.88995 0.89906 0.23769 0.16848 0.18941 0.50597 0.20857 0.51205 0.22850 0.50597 0.20856 0.51205 0.22851 0.50696 0.26247 0.50265 0.24367 0.50549 0.23560 0.50697 0.26247 0.50265 0.24367 0.50549 0.23559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.204583 -0.204598 0.134472 -0.527857 -0.527872 0.139567 0.139610 -0.762447 -0.762453 0.285466 0.259454 0.285477 0.259440 0.230563 0.253680 0.258918 0.230560 0.253683 0.258919 0.00000 3.94189164e-04 5.05647848e-01 -4.59340175e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 1.2852 -0.0012 1.2852 -68.0351 -48.8547 -52.0007 0.0238 7.5237 -0.0083 -11.7383 7.4421 4.2962 0.0238 7.5237 -0.0083 -0.7283 16.2511 -0.0236 -0.1777 10.0692 0.0396 -0.1958 1.9128 -0.0265 1.2861 -836.4724 -559.8411 -241.5350 0.2248 10.9851 0.0349 0.2982 -25.8580 0.2372 -195.8284 -163.3543 -127.7566 0.0545 -6.1100 0.0002 0 -422.6096966 3.377E-9 4.105E-4 -8.7271092,5.533026,3.1940831,0.0177287,5.5937065,-0.006197 C01 [X(C7H10O2)] 0.0003942 0.5056478 -0.0004593 @ -0.000273676 -0.000037760 0.000254154 0.000272899 -0.000041533 -0.000260086 -0.000002300 -0.000062864 -0.000007085 0.000570153 0.000247337 0.001285015 -0.000571150 0.000242880 -0.001288145 0.001068891 0.000114739 -0.000798487 -0.001063697 0.000128523 0.000820089 -0.000230496 -0.000111632 0.000184294 0.000229053 -0.000119813 -0.000192216 -0.000219944 -0.000244651 -0.000501122 -0.000052935 -0.000115800 -0.000474845 0.000220692 -0.000243000 0.000503134 0.000052761 -0.000113535 0.000474920 -0.000166318 0.000097258 -0.000088935 0.000060633 -0.000002330 0.000145204 0.000161109 0.000083353 0.000060625 0.000166440 0.000096356 0.000090147 -0.000060703 -0.000000880 -0.000145599 -0.000161413 0.000083351 -0.000061061 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000272129 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8421.inp" -scrdir="/scratch/" chk=000272129-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.001321 0.000411 0.035210 0.013835 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.454514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.3186574290 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.806634 0.000000 2.424720 2.424697 0.000000 2.884630 3.165609 1.555574 0.000000 3.165862 2.884593 1.555574 1.519838 0.000000 1.262629 3.716977 1.517039 2.613127 2.575393 0.000000 3.716864 1.262631 1.517031 2.575372 2.613134 2.648424 0.000000 2.430013 4.110931 2.599364 3.993285 3.582187 1.524476 3.179162 0.000000 4.110563 2.430009 2.599384 3.582511 3.993361 3.178940 1.524469 3.503476 0.000000 2.473124 4.210376 2.241249 1.093687 2.252774 2.713022 3.462139 4.222125 4.233623 0.000000 3.871439 3.030436 2.270215 1.092963 2.248249 3.534310 2.696560 4.841009 3.602447 1.862055 0.000000 4.210621 2.473113 2.241260 2.252759 1.093689 3.462182 2.713054 4.233335 4.222220 3.165718 2.546498 0.000000 3.030858 3.871487 2.270227 2.248248 1.092964 2.696604 3.534330 3.601965 4.841009 2.546521 3.141859 1.862060 0.000000 3.179069 3.926966 2.940988 4.433064 4.171079 2.194663 2.992257 1.104049 2.914472 4.783733 5.105755 4.679016 4.420756 0.000000 3.141254 3.972420 2.823300 4.222597 3.410411 2.163047 3.336634 1.106300 3.993527 4.601475 5.061376 3.868033 3.333562 1.772735 0.000000 2.545912 5.206010 3.519435 4.756304 4.409506 2.158923 4.233616 1.100264 4.410540 4.770502 5.679540 5.159499 4.226222 1.794908 1.803814 0.000000 3.926409 3.179178 2.940846 4.171213 4.432879 2.991842 2.194678 2.914315 1.104043 4.679130 4.421073 4.783576 5.105451 2.102585 3.539688 3.693859 0.000000 3.972080 3.141134 2.823480 3.411009 4.222938 3.336503 2.163016 3.993614 1.106305 3.868602 3.334325 4.601817 5.061658 3.539894 4.653773 4.773747 1.772728 0.000000 5.205652 2.545910 3.519460 4.409879 4.756407 4.233395 2.158917 4.410483 1.100263 5.159841 4.226800 4.770628 5.679553 3.693923 4.773606 5.337925 1.794922 1.803803 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s2s3;s6;s7;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.1124194 1.4362037 1.1065886 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= 2775 NPrTT= 14080 LenC2= 2710 LenP2D= 10020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.361871860308 -422.433810367640 -0.071938507332 -422.510438289086 -0.076627921446 -422.106658677138 0.403779611949 -422.581811291001 -0.475152613863 -422.609443315177 -0.027632024177 -422.609607157402 -0.000163842225 -422.609613825746 -0.000006668343 -422.609614935133 -0.000001109387 -422.609699354341 -0.000084419209 -422.609699516948 -0.000000162606 -422.609699447403 0.000000069544 -422.609699557007 -0.000000109603 -422.609699560464 -0.000000003457 -422.609699560519 -0.000000000056 -422.609699560561 -0.000000000042 -422.609699560564 -0.000000000002 -422.609699561 17 4.205880469651e+02 -1.878830880484e+03 5.893144765295e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658772. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19656185. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.21D+02 6.09D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 4.86D+01 1.22D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 4.85D-02 3.55D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 2.12D-05 6.01D-04. 32 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 7.94D-10 3.17D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 4.27D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.482 0.000 80.930 5.185 0.000 68.222 155.055 0.001 126.771 33.751 -0.001 124.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.500S 2018-03-15T00:45:09.000+01:00 -18.76733 -18.76732 -10.00694 -10.00692 -9.94217 -9.92333 -9.92322 -9.91138 -9.91138 -0.96536 -0.96146 -0.80902 -0.70355 -0.68279 -0.60385 -0.55769 -0.53691 -0.46747 -0.45379 -0.43617 -0.40979 -0.40614 -0.39612 -0.38044 -0.37863 -0.36487 -0.34255 -0.34142 -0.32815 -0.32505 -0.28826 -0.26961 -0.22296 -0.20750 -0.08442 -0.07555 0.06292 0.06754 0.08041 0.09530 0.10322 0.11635 0.12124 0.12997 0.13557 0.15444 0.15510 0.16576 0.18971 0.20853 0.21235 0.21606 0.23181 0.23698 0.24834 0.25722 0.27241 0.27898 0.29360 0.29893 0.32400 0.33001 0.35496 0.39337 0.40104 0.40171 0.41522 0.42857 0.45258 0.46565 0.48773 0.48973 0.50006 0.52764 0.56416 0.57319 0.64278 0.73257 0.77332 0.78736 0.81969 0.84545 0.86018 0.90127 0.90565 0.92855 0.95101 0.98272 1.00082 1.04829 1.08790 1.09962 1.11905 1.13814 1.14932 1.22018 1.22443 1.25630 1.29566 1.64969 1.69761 22.35372 22.50542 22.53089 22.59203 22.61447 22.62257 22.63382 41.52441 41.53726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.204614 -0.204627 0.134559 -0.527853 -0.527861 0.139545 0.139582 -0.762422 -0.762424 0.285441 0.259478 0.285449 0.259464 0.230561 0.253670 0.258910 0.230558 0.253673 0.258910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.204614 -0.204627 0.134559 0.017066 0.017052 0.139545 0.139582 -0.019281 -0.019283 0.00000 -2.28017925e-04 -5.05560652e-01 3.45140672e-04 8.34820070e+01 2.14192733e-04 8.09301884e+01 5.18547752e+00 -7.92289375e-05 6.82215496e+01 -122.6935 -75.0777 -13.9735 -6.0549 0.0011 0.0011 0.0014 9.4526 42.0123 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 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 -122.6911 -74.8370 41.9553 73.9377 195.1474 200.6890 245.8222 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