Gaussian 09 GINC-KIMIK2032 CBGUSER 000016865 EM64L-G09RevD.01 22-Apr-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 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31898.inp" -scrdir="/scratch/" chk=000016865.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 000016865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 12 13 13 13 5 12 11 21 11 12 7 8 9 10 11 9 14 10 15 16 17 13 18 19 20 1.3609 1.4047 1.3613 0.981 1.2354 1.2239 1.395 1.395 1.3948 1.3949 1.4544 1.3948 1.0867 1.3949 1.0867 1.0869 1.0864 1.4999 1.0927 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 4 12 12 12 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 21 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 3 6 6 4 13 13 18 19 20 19 20 20 114.1254 111.8377 119.9972 120.0038 119.9989 120.0067 120.0041 119.9891 120.0065 120.3591 119.6344 119.9906 120.3438 119.6656 119.9932 121.1366 118.8702 120.0041 122.4305 117.5655 122.0981 112.4787 125.4232 125.7481 110.0371 124.2147 109.7345 109.3767 109.7205 108.6406 110.6696 108.6695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 21 21 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 4 4 4 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 5 5 12 12 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 8 4 13 3 6 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 2 3 2 3 6 16 6 16 6 17 6 17 18 19 20 18 19 20 89.9954 -90.0722 -0.1036 -179.9993 -0.026 -179.9718 179.9387 -0.0149 0.0063 -179.9474 -179.9332 0.0135 -0.0008 179.9459 -0.0008 179.9895 -179.9813 0.009 0.0064 -179.994 179.9869 -0.0135 179.9355 -0.0081 -0.045 -179.9886 -0.0055 -179.9961 179.9485 -0.0421 -0.0056 179.9948 -179.9526 0.0478 -60.5824 -179.6689 61.2177 119.5199 0.4334 -118.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4075 LenP2D= 14208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.91D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00746 0.01365 0.01466 0.01915 0.01974 0.02057 0.02151 0.02156 0.02159 0.02170 0.02191 0.02204 0.02919 0.04031 0.05611 0.06761 0.07432 0.12634 0.15644 0.15844 0.15917 0.16006 0.16166 0.16180 0.16468 0.19774 0.20886 0.22383 0.22824 0.23281 0.24609 0.25133 0.25321 0.28521 0.32351 0.34324 0.34533 0.34902 0.35044 0.35129 0.35206 0.36025 0.36445 0.37472 0.41698 0.42355 0.42868 0.45310 0.46312 0.46597 0.47216 0.49102 0.51998 0.68489 0.74769 0.91267 RFO step: Lambda=-2.52522476D-06. 1 2 3 0.00244560 0.00000471 0.00000000 0.00000283 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69202 2.68340 2.65747 1.87944 2.37306 2.35312 2.67751 2.67753 2.68553 2.67767 2.80433 2.65117 2.06662 2.66522 2.05918 2.06831 2.06631 2.85537 2.08514 2.07690 2.08650 2.18928 1.89446 1.96905 2.19623 2.11791 2.08751 2.06269 2.13299 2.08713 2.07372 2.12234 2.06565 2.10622 2.11131 2.09545 2.07491 2.11283 2.11273 2.07952 2.09093 2.11951 1.96596 2.19772 2.17409 1.89432 2.21478 1.92493 1.91220 1.92006 1.91961 1.87232 1.91441 3.11442 -0.02793 0.01015 -3.13260 0.00121 -3.14129 3.14075 0.00001 -0.00014 -3.14087 -3.14049 0.00385 0.00029 -3.13855 0.00033 -3.14080 -3.14089 0.00116 -0.00018 3.14146 3.14104 -0.00051 -3.14053 0.00011 0.00143 -3.14111 -0.00018 3.14094 3.14053 -0.00153 -0.00013 3.14142 3.13870 -0.00294 -0.98063 -3.09603 1.08130 2.15977 0.04438 -2.06148 -0.00031 0.00002 -0.00038 -0.00003 -0.00008 0.00004 -0.00032 0.00002 -0.00024 0.00010 0.00010 0.00022 0.00002 -0.00015 0.00003 -0.00003 -0.00005 -0.00008 -0.00004 0.00010 -0.00006 -0.00048 0.00009 0.00036 -0.00044 0.00007 0.00005 -0.00005 0.00000 -0.00011 0.00012 -0.00001 0.00007 -0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00013 0.00004 0.00008 -0.00003 0.00006 -0.00002 -0.00001 0.00011 -0.00010 -0.00014 0.00001 0.00004 0.00007 -0.00001 0.00003 0.00012 0.00003 -0.00010 0.00008 -0.00004 0.00002 -0.00006 -0.00007 0.00002 0.00001 0.00007 0.00003 -0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00009 -0.00016 0.00009 0.00009 0.00003 -0.00013 0.00020 -0.00012 0.00010 0.00004 0.00007 -0.00027 -0.00008 -0.00010 -0.00001 0.00001 0.00009 -0.00010 -0.00011 -0.00012 -0.00007 -0.00012 -0.00001 -0.00004 -0.00014 -0.00004 -0.00015 0.00040 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00016 0.00001 -0.00017 0.00002 0.00000 -0.00003 -0.00012 0.00011 0.00001 -0.00045 0.00041 0.00004 0.00008 0.00021 -0.00029 -0.00014 0.00027 0.00007 -0.00021 0.00024 -0.00023 -0.00160 -0.00169 -0.00075 -0.00011 0.00005 -0.00008 0.00024 0.00017 0.00032 0.00025 -0.00031 -0.00021 -0.00041 -0.00030 -0.00011 -0.00020 0.00000 -0.00009 0.00001 0.00007 -0.00010 -0.00004 0.00001 -0.00013 0.00012 -0.00001 -0.00005 0.00004 0.00002 0.00011 0.00024 0.00018 0.00013 0.00007 -0.00066 -0.00048 -0.00040 0.00001 0.00019 0.00027 -0.00053 -0.00039 -0.00077 -0.00015 -0.00016 0.00000 -0.00046 0.00032 -0.00049 0.00021 0.00054 0.00041 0.00024 -0.00025 0.00024 -0.00001 0.00000 -0.00009 -0.00003 0.00054 -0.00019 -0.00013 0.00044 0.00125 -0.00130 0.00004 0.00014 -0.00025 0.00011 -0.00041 0.00083 -0.00042 0.00037 -0.00013 -0.00023 0.00033 -0.00017 -0.00017 -0.00048 0.00016 0.00032 0.00051 -0.00024 -0.00027 0.00040 0.00010 -0.00050 -0.00051 -0.00022 -0.00017 0.00070 -0.00081 0.00100 0.00784 0.00597 -0.00265 0.00000 -0.00079 -0.00014 -0.00171 -0.00242 0.00007 -0.00065 0.00189 -0.00047 -0.00013 -0.00248 -0.00007 -0.00054 -0.00045 -0.00093 0.00000 -0.00025 0.00040 0.00015 -0.00046 0.00022 -0.00086 -0.00017 0.00003 0.00052 0.00077 0.00125 0.00009 0.00035 0.00246 0.00271 -0.00383 -0.00424 -0.00523 -0.00111 -0.00151 -0.00251 -0.00066 -0.00019 -0.00089 -0.00004 -0.00012 0.00007 -0.00073 0.00023 -0.00059 0.00020 0.00055 0.00050 0.00014 -0.00036 0.00012 -0.00007 -0.00012 -0.00010 -0.00008 0.00039 -0.00024 -0.00028 0.00084 0.00126 -0.00126 -0.00001 0.00014 -0.00026 0.00012 -0.00042 0.00080 -0.00038 0.00053 -0.00012 -0.00040 0.00036 -0.00016 -0.00019 -0.00060 0.00027 0.00033 0.00007 0.00016 -0.00023 0.00048 0.00031 -0.00079 -0.00064 0.00005 -0.00010 0.00049 -0.00056 0.00077 0.00623 0.00428 -0.00340 -0.00011 -0.00074 -0.00022 -0.00148 -0.00226 0.00038 -0.00040 0.00157 -0.00067 -0.00053 -0.00278 -0.00017 -0.00074 -0.00045 -0.00102 0.00001 -0.00018 0.00030 0.00011 -0.00045 0.00010 -0.00074 -0.00019 -0.00002 0.00056 0.00079 0.00136 0.00033 0.00053 0.00259 0.00278 -0.00449 -0.00471 -0.00563 -0.00109 -0.00132 -0.00224 2.69136 2.68320 2.65657 1.87939 2.37294 2.35319 2.67679 2.67776 2.68494 2.67787 2.80488 2.65167 2.06676 2.66486 2.05930 2.06824 2.06619 2.85528 2.08506 2.07729 2.08626 2.18900 1.89531 1.97031 2.19497 2.11790 2.08765 2.06243 2.13311 2.08671 2.07452 2.12196 2.06618 2.10610 2.11091 2.09581 2.07474 2.11263 2.11213 2.07980 2.09126 2.11958 1.96612 2.19748 2.17456 1.89463 2.21399 1.92428 1.91225 1.91996 1.92009 1.87176 1.91518 3.12065 -0.02364 0.00675 -3.13270 0.00047 -3.14151 3.13927 -0.00225 0.00025 -3.14127 -3.13892 0.00318 -0.00024 -3.14133 0.00016 -3.14154 -3.14135 0.00014 -0.00016 3.14128 3.14134 -0.00040 -3.14099 0.00021 0.00070 -3.14130 -0.00020 3.14150 3.14132 -0.00017 0.00020 -3.14124 3.14128 -0.00016 -0.98512 -3.10074 1.07566 2.15868 0.04306 -2.06372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000120 0.008045 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348700e-06 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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 12 13 13 13 5 12 11 21 11 12 7 8 9 10 11 9 14 10 15 16 17 13 18 19 20 1.4246 1.42 1.4063 0.9946 1.2558 1.2452 1.4169 1.4169 1.4211 1.417 1.484 1.4029 1.0936 1.4104 1.0897 1.0945 1.0934 1.511 1.1034 1.099 1.1041 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 11 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 2 2 3 1 1 4 12 12 12 18 18 19 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 21 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 3 6 6 4 13 13 18 19 20 19 20 20 125.4363 108.5448 112.8183 125.8344 121.3472 119.6053 118.1832 122.2115 119.5838 118.8151 121.6011 118.3528 120.6776 120.9694 120.0605 118.8834 121.0561 121.0504 119.1479 119.8016 121.4391 112.641 125.9198 124.566 108.5363 126.8977 110.2903 109.5608 110.0114 109.9853 107.2763 109.6875 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 5 5 21 21 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 4 4 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 5 5 12 12 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 7 8 4 13 3 6 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 2 3 2 3 6 16 6 16 6 17 6 17 18 19 20 18 19 178.443 -1.6 0.5815 -179.4846 0.0692 -179.9825 179.9515 0.0006 -0.0077 -179.9587 -179.937 0.2209 0.0166 -179.8255 0.0191 -179.9546 -179.96 0.0662 -0.0101 179.9925 179.9682 -0.0293 -179.9393 0.0063 0.0821 -179.9723 -0.0103 179.9628 179.9392 -0.0877 -0.0075 -180.0101 179.8341 -0.1685 -56.186 -177.3892 61.9537 123.746 2.5428 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253193 0.000000 6.400825 2.272971 0.000000 2.340973 6.642983 6.779493 0.000000 1.360903 4.927695 5.061403 2.687565 0.000000 4.150630 2.341422 2.392545 4.731538 2.789727 0.000000 2.386712 4.756106 4.267495 3.317617 1.395003 2.415818 0.000000 2.386750 4.067298 4.803832 3.320093 1.394955 2.416105 2.416161 0.000000 3.658487 3.636121 2.874988 4.311477 2.416139 1.394819 1.394823 2.790006 0.000000 3.658452 2.672556 3.623421 4.313394 2.415975 1.394916 2.789687 1.394905 2.416063 0.000000 5.605031 1.361265 1.235381 6.038843 4.244129 1.454401 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-0.04514 0.42224 0.06002 -0.61648 -0.53304 0.05629 -0.74036 0.18403 0.24482 -0.03101 -0.22530 0.01181 -0.17128 0.03109 0.32815 -0.14631 -0.02403 -0.00254 0.05363 0.06490 -0.01821 -0.00381 -0.05052 0.01695 -0.02328 -0.00815 0.00465 -0.00571 -0.00465 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13228 0.85935 0.94550 0.89144 1.02979 1.28885 1.15147 0.16019 0.46864 0.33523 1.13227 0.85947 0.94861 0.87189 1.07226 1.14560 1.26414 0.27683 0.35285 0.50650 1.13249 0.85920 0.97285 0.84877 1.22466 1.14109 1.02718 0.36232 0.30375 0.37321 1.13252 0.85914 0.97959 0.84422 1.30376 0.99984 1.08322 0.39309 0.36348 0.22767 1.17435 0.81394 0.77797 0.27900 0.77597 0.97709 0.82080 -0.07288 -0.12766 0.17983 1.17426 0.81393 0.75823 0.40714 0.89758 0.94222 0.81649 -0.05668 -0.23143 0.22204 1.17433 0.81404 0.75346 0.52560 0.93014 0.93305 0.77855 0.06473 0.13463 0.23234 1.17433 0.81403 0.75286 0.52617 0.93100 0.93253 0.77789 0.06347 0.13500 0.23368 1.17437 0.81399 0.75581 0.55045 0.92639 0.95550 0.74252 0.08568 0.13364 0.20498 1.17437 0.81398 0.75585 0.55264 0.92797 0.95600 0.74101 0.03737 0.13639 0.20814 1.17453 0.81386 0.80936 0.16946 0.93377 0.80810 0.74673 0.14754 0.10428 0.17069 1.17465 0.81403 0.81309 0.22444 0.90221 0.72054 0.82117 0.07482 0.15260 0.07739 1.17413 0.81430 0.72891 0.70486 0.86136 0.94455 0.95875 0.13700 0.21034 0.21581 0.51546 0.23263 0.51586 0.23382 0.51359 0.21010 0.51426 0.20559 0.50704 0.24291 0.50753 0.24079 0.50695 0.24254 0.47602 0.13539 1.9644 -1.5356 -1.5555 2.9388 -61.5392 -69.1384 -81.6640 8.9915 -4.2092 -0.9674 9.2413 1.6421 -10.8835 8.9915 -4.2092 -0.9674 24.4881 1.6572 -2.1529 8.8552 -47.1160 -2.7771 -19.6528 0.3680 -3.0438 5.4341 -2721.9559 -376.9454 -230.6474 233.4301 -33.7502 0.0819 -0.2090 -10.2777 0.5318 -619.2898 -614.1903 -109.7972 -26.2091 -2.5923 -0.9441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448729 0.000000 6.481255 2.323093 0.000000 2.360794 7.018508 7.768036 0.000000 1.424555 5.033338 5.118193 2.955546 0.000000 4.232180 2.405522 2.442473 5.328405 2.814304 0.000000 2.366946 4.851924 4.303280 4.338424 1.416879 2.446467 0.000000 2.529880 4.192673 4.901203 2.901886 1.416888 2.461402 2.470602 0.000000 3.674600 3.711664 2.901457 5.347793 2.436906 1.421120 1.402937 2.846619 0.000000 3.777771 2.782411 3.710324 4.273001 2.427909 1.416964 2.823938 1.410372 2.452952 0.000000 5.713327 1.406271 1.255768 6.732525 4.297794 1.483987 3.786968 3.832433 2.492761 2.540028 0.000000 1.419993 7.257820 7.629108 1.245219 2.528129 5.258028 3.726946 3.077554 4.946387 4.479958 6.731224 0.000000 2.379852 8.685762 8.859197 2.468396 3.762672 6.572648 4.700791 4.543735 6.046239 5.926723 8.056569 1.510999 0.000000 2.521535 5.840709 4.990576 4.798715 2.167302 3.449094 1.093606 3.448120 2.184517 3.917110 4.675628 3.938457 4.582856 0.000000 2.815279 4.836091 5.859153 2.225033 2.184127 3.451893 3.457507 1.089670 3.936259 2.181325 4.718545 2.823106 4.332053 4.343301 0.000000 4.546232 4.056012 2.570564 6.384682 3.438206 2.172590 2.179553 3.940928 1.094504 3.437882 2.673641 5.889070 6.869973 2.540626 5.030592 0.000000 4.688795 2.415097 4.011927 4.738184 3.423573 2.170875 3.917301 2.172020 3.439420 1.093444 2.757015 5.182820 6.678125 5.010542 2.514577 4.332559 0.000000 2.613844 8.947862 8.947604 3.191232 3.988754 6.757539 4.732320 4.920815 6.100089 6.247381 8.227029 2.157996 1.103406 4.463018 4.842349 6.837593 7.063317 0.000000 3.331889 9.387332 9.749820 2.627270 4.632109 7.398551 5.694025 5.195948 6.999533 6.605271 8.874555 2.145465 1.099048 5.652930 4.773439 7.873001 7.240764 1.803985 0.000000 2.655612 8.963326 8.975215 3.161099 4.019093 6.781701 4.771651 4.936235 6.134033 6.263043 8.250002 2.155005 1.104127 4.512381 4.846629 6.875050 7.072394 1.777702 1.801285 0.000000 7.398717 0.994555 2.381054 8.012877 5.977086 3.257237 5.682722 5.183053 4.444454 3.772766 1.963767 8.242304 9.659929 6.618678 5.827027 4.595308 3.379521 9.901949 10.375379 9.918041 0.000000 2.6324358 0.3392708 0.3011151 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4033 LenP2D= 13965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.81D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.559994863871 -647.425820601887 0.134174261984 -647.735953292743 -0.310132690857 -647.751547131645 -0.015593838902 -647.861908549852 -0.110361418207 -647.868718405392 -0.006809855540 -647.869070052318 -0.000351646925 -647.869165602482 -0.000095550165 -647.869173802084 -0.000008199602 -647.869175423875 -0.000001621791 -647.869033033897 0.000142389978 -647.869033214082 -0.000000180185 -647.869033188523 0.000000025558 -647.869033264803 -0.000000076280 -647.869033275448 -0.000000010645 -647.869033275759 -0.000000000311 -647.869033275855 -0.000000000095 -647.869033275865 -0.000000000011 -647.869033276 18 6.457670207052e+02 -3.002772686745e+03 9.660297095170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72868920e-01 -6.04144460e-01 -6.11992303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.033851691 -0.000234866 -0.007247671 -0.003078286 -0.030950876 0.000147930 -0.019357090 0.027472590 0.003671908 -0.020469633 -0.000020613 0.023672141 -0.041731058 -0.000045498 0.000451162 -0.002442944 -0.005195718 0.000521815 0.000838389 0.011335176 -0.001003678 0.001945440 -0.009977281 -0.001417300 0.004268454 0.013854972 -0.001372812 0.010176467 -0.015551609 -0.002680559 0.004930959 0.005227850 -0.000746375 0.035388611 -0.000077443 -0.009468240 0.002012514 -0.000258295 0.003367431 0.004543208 0.003903857 -0.000544909 0.004562105 -0.003951629 -0.000611919 -0.006026870 0.002274996 0.001193752 -0.006830684 -0.000499044 0.001331712 0.002824023 -0.002640202 -0.007593324 0.001481298 0.000005565 0.003898369 0.002888472 0.002786313 -0.007459035 -0.009775066 0.002541756 0.001889599 0.041731058 0.011754749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.884153743512 -647.884807005560 -0.000653262048 -647.884771828287 0.000035177273 -647.884815131638 -0.000043303351 -647.884815710961 -0.000000579323 -647.884835193858 -0.000019482897 -647.884835151722 0.000000042136 -647.884835288487 -0.000000136765 -647.884835312822 -0.000000024336 -647.884835329423 -0.000000016600 -647.884835329858 -0.000000000435 -647.884835329871 -0.000000000013 -647.884835329884 -0.000000000013 -647.884835330 13 6.449275183769e+02 -2.964408495539e+03 9.473757246907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.834227 -18.812503 -18.785203 -18.767141 -10.056430 -10.040653 -9.994546 -9.936918 -9.929341 -9.928868 -9.927478 -9.924169 -9.923076 -1.032461 -1.017144 -0.964122 -0.936413 -0.802926 -0.731265 -0.700376 -0.693964 -0.626380 -0.575967 -0.569548 -0.525064 -0.482850 -0.458132 -0.447446 -0.439508 -0.418108 -0.412262 -0.402318 -0.402214 -0.395098 -0.385095 -0.377946 -0.368567 -0.344703 -0.341123 -0.330809 -0.317849 -0.307992 -0.277766 -0.248426 -0.247263 -0.236845 -0.232837 -0.098617 -0.063832 -0.056547 0.000626 0.035826 0.047347 0.090084 0.097051 0.104088 0.120502 0.136833 0.138734 0.144738 0.150505 0.160320 0.165283 0.166354 0.188839 0.203804 0.212704 0.231159 0.242121 0.247351 0.259477 0.263044 0.266239 0.279643 0.308602 0.309534 0.326015 0.327084 0.336840 0.341966 0.362419 0.368737 0.377825 0.378020 0.388184 0.403447 0.413384 0.417552 0.423042 0.423893 0.477994 0.482905 0.484712 0.512968 0.527830 0.588340 0.600968 0.606036 0.610179 0.645248 0.647347 0.661965 0.674989 0.686244 0.700697 0.743073 0.779514 0.798949 0.811955 0.823879 0.831485 0.849989 0.890195 0.904739 0.923199 0.950976 0.955724 1.003809 1.033093 1.038513 1.067627 1.080278 1.095406 1.172226 1.186850 1.244996 1.297385 1.367641 1.446866 1.574429 1.629398 1.686746 1.717053 22.240737 22.351583 22.457758 22.544850 22.556342 22.594911 22.630723 22.702007 22.757255 41.456997 41.489406 41.502943 41.540451 29.114947 29.116266 29.116724 29.117216 15.958593 15.956929 15.957503 15.953949 15.954543 15.954461 15.954190 15.954117 15.954738 2.515853 2.505077 2.809495 2.847298 1.562926 1.702581 1.621521 1.618646 1.772624 1.569194 1.917033 1.492788 1.572661 1.715552 1.770358 1.332707 2.132777 1.483122 1.643537 1.754822 1.273583 1.439371 1.305923 1.606173 2.096435 1.457033 2.141400 1.761566 1.855466 2.361656 1.200930 2.430329 2.463586 1.665562 1.889783 2.239907 1.448046 2.062830 1.669901 2.266468 1.407128 1.885471 1.607740 1.174605 1.705799 1.994089 1.484592 1.656346 1.178428 2.123120 1.526509 1.365945 1.320429 1.615566 1.185204 1.416445 1.255775 1.710324 1.681158 1.288713 1.405919 1.489492 1.522535 1.763269 1.352352 1.668518 1.844946 2.127187 2.305336 1.689318 2.045174 1.728041 1.902817 1.435227 2.485638 1.987731 1.450588 2.323666 3.005216 1.567418 2.759089 2.598030 2.513512 2.391581 3.189841 2.476700 2.253059 2.693777 2.528293 2.252307 2.689152 2.458729 2.346452 2.669201 2.672396 2.716921 2.842865 2.645315 3.003223 2.739633 2.844941 2.938148 2.777363 2.895137 2.952862 2.984510 2.574917 2.795307 2.851110 2.860882 2.912763 2.607198 2.849206 2.766074 2.915687 3.027297 4.841469 4.943302 5.364139 5.182821 57.410324 57.404670 57.406199 57.401282 57.407442 57.387248 57.391113 57.398360 57.382187 105.853820 105.850352 105.842107 105.841434 6.449275183769D+02 PT2719.400S 2017-04-22T22:06:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.262724 -0.430408 -0.245510 -0.186542 0.401596 0.256231 -0.340872 -0.340967 -0.343320 -0.303711 0.121667 0.225060 -0.750013 0.251914 0.250315 0.276310 0.280144 0.250050 0.251678 0.250508 0.388594 0.00000 -10.04065 -9.99455 -9.93692 -9.92934 -9.92887 -9.92748 -9.92417 -9.92308 -1.03246 -1.01714 -0.96412 -0.93641 -0.80293 -0.73127 -0.70038 -0.69396 -0.62638 -0.57597 -0.56955 -0.52506 -0.48285 -0.45813 -0.44745 -0.43951 -0.41811 -0.41226 -0.40232 -0.40221 -0.39510 -0.38509 -0.37795 -0.36857 -0.34470 -0.34112 -0.33081 -0.31785 -0.30799 -0.27777 -0.24843 -0.24726 -0.23685 -0.23284 -0.09862 -0.06383 -0.05655 0.00063 0.03583 0.04735 0.09008 0.09705 0.10409 0.12050 0.13683 0.13873 0.14474 0.15051 0.16032 0.16528 0.16635 0.18884 0.20380 0.21270 0.23116 0.24212 0.24735 0.25948 0.26304 0.26624 0.27964 0.30860 0.30953 0.32601 0.32708 0.33684 0.34197 0.36242 0.36874 0.37782 0.37802 0.38818 0.40345 0.41338 0.41755 0.42304 0.42389 0.47799 0.48291 0.48471 0.51297 0.52783 0.58834 0.60097 0.60604 0.61018 0.64525 0.64735 0.66197 0.67499 0.68624 0.70070 0.74307 0.77951 0.79895 0.81195 0.82388 0.83148 0.84999 0.89020 0.90474 0.92320 0.95098 0.95572 1.00381 1.03309 1.03851 1.06763 1.08028 1.09541 1.17223 1.18685 1.24500 1.29738 1.36764 1.44687 1.57443 1.62940 1.68675 1.71705 22.24074 22.35158 22.45776 22.54485 22.55634 22.59491 22.63072 22.70201 22.75726 41.45700 41.48941 41.50294 41.54045 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 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 -18.83423 -18.81250 -18.78520 -18.76714 -10.05643 -10.04065 -9.99455 -9.93692 -9.92934 -9.92887 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85933 0.94804 0.89126 0.99573 1.20802 1.23307 0.17301 0.37783 0.46143 1.13236 0.85938 0.95252 0.89297 1.05283 1.13713 1.25521 0.27583 0.37793 0.50486 1.13254 0.85916 0.97581 0.85703 1.21395 1.12450 1.03485 0.35723 0.32170 0.37483 1.13254 0.85915 0.97874 0.85666 1.31486 1.05300 1.00837 0.42283 0.23362 0.35776 1.17450 0.81401 0.77895 0.31700 0.73328 0.95492 0.82641 -0.06850 -0.07446 0.17399 1.17432 0.81400 0.75436 0.44188 0.88179 0.91765 0.82128 -0.07493 -0.17831 0.19398 1.17435 0.81408 0.75090 0.55907 0.92592 0.91162 0.79000 0.06416 0.15982 0.23290 1.17434 0.81408 0.75108 0.54327 0.92947 0.91680 0.78401 0.02190 0.13923 0.23245 1.17441 0.81403 0.75586 0.55868 0.92920 0.92237 0.75220 0.08011 0.13109 0.20696 1.17441 0.81397 0.75412 0.58744 0.92489 0.92717 0.74979 0.02793 0.14268 0.21125 1.17464 0.81387 0.80718 0.23338 0.92380 0.78469 0.73171 0.14127 0.10551 0.17103 1.17472 0.81400 0.81488 0.24147 0.86491 0.82056 0.72619 0.06195 0.07149 0.14766 1.17417 0.81432 0.72743 0.71883 0.86637 0.94008 0.94083 0.14498 0.20788 0.21190 0.51065 0.22747 0.50561 0.18846 0.50975 0.21444 0.51060 0.21229 0.50209 0.24266 0.50476 0.24587 0.50175 0.24298 0.47225 0.14232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.280085 -0.441024 -0.251583 -0.217520 0.369901 0.253987 -0.382819 -0.306631 -0.324914 -0.313648 0.112905 0.262158 -0.746773 0.261875 0.305930 0.275812 0.277109 0.255247 0.249370 0.255272 0.385430 0.00000 8.82875007e-01 1.76032823e-01 -6.99848356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2440 0.4474 -0.1779 2.2951 -63.3666 -76.7732 -75.9951 13.8982 -4.8804 0.3429 8.6784 -4.7282 -3.9501 13.8982 -4.8804 0.3429 34.2681 32.2752 8.1166 -12.5721 -18.6872 10.4164 -1.6993 8.5584 -0.9628 3.7150 -3027.1812 -499.7178 -132.7244 388.3097 -127.9187 119.4335 61.6072 -23.7856 74.1535 -761.4026 -625.2259 -107.4210 53.1457 -17.6835 33.0972 0 -647.8848353 6.977E-9 1.795E-4 6.4521493,-3.5153307,-2.9368185,10.3329958,-3.6284657,0.2549124 C01 [X(C9H8O4)] 0.882875 0.1760328 -0.0699848 @ -0.000203695 0.000003684 0.000183970 0.000054945 0.000384925 -0.000183082 0.000040739 -0.000077191 -0.000024952 0.000032155 0.000006687 0.000170768 0.000007899 0.000581042 0.000035952 0.000231392 0.000307140 -0.000163547 0.000411283 -0.000294400 -0.000050346 -0.000038635 0.000082641 0.000057872 -0.000346327 -0.000236043 0.000075701 0.000134514 -0.000299474 0.000040274 -0.000214810 -0.000260897 0.000240802 -0.000089579 -0.000122523 -0.000586062 0.000028133 0.000020502 0.000251311 -0.000046064 0.000065637 0.000035525 0.000010839 -0.000052393 -0.000060543 0.000009423 -0.000037840 -0.000015370 0.000007406 0.000055030 0.000000175 -0.000088831 -0.000007107 0.000032484 0.000062934 -0.000075462 0.000038848 -0.000026751 0.000002244 -0.000099218 0.000023029 -0.000046201 0.000019439 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000016865 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7470.inp" -scrdir="/scratch/" chk=000016865-Freq.chk nprocshared=8 mem=21GB #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 000016865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000586 0.000174 0.059050 0.017355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.881046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.2203687548 146 344 146 47 47 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448729 0.000000 6.481255 2.323094 0.000000 2.360795 7.018508 7.768037 0.000000 1.424555 5.033338 5.118194 2.955546 0.000000 4.232180 2.405522 2.442474 5.328405 2.814304 0.000000 2.366946 4.851924 4.303280 4.338425 1.416879 2.446467 0.000000 2.529881 4.192672 4.901203 2.901886 1.416889 2.461402 2.470602 0.000000 3.674600 3.711664 2.901458 5.347794 2.436905 1.421120 1.402937 2.846619 0.000000 3.777772 2.782411 3.710325 4.273001 2.427909 1.416964 2.823937 1.410371 2.452951 0.000000 5.713327 1.406271 1.255768 6.732525 4.297794 1.483988 3.786967 3.832433 2.492761 2.540028 0.000000 1.419993 7.257820 7.629109 1.245220 2.528129 5.258028 3.726946 3.077554 4.946387 4.479958 6.731224 0.000000 2.379853 8.685763 8.859198 2.468397 3.762672 6.572648 4.700791 4.543736 6.046239 5.926723 8.056569 1.510999 0.000000 2.521534 5.840709 4.990577 4.798715 2.167302 3.449094 1.093606 3.448121 2.184518 3.917110 4.675628 3.938457 4.582856 0.000000 2.815279 4.836091 5.859154 2.225033 2.184127 3.451893 3.457506 1.089669 3.936259 2.181325 4.718546 2.823106 4.332053 4.343301 0.000000 4.546233 4.056012 2.570564 6.384683 3.438207 2.172590 2.179554 3.940928 1.094504 3.437882 2.673640 5.889070 6.869973 2.540627 5.030592 0.000000 4.688796 2.415096 4.011928 4.738184 3.423573 2.170875 3.917301 2.172020 3.439420 1.093444 2.757015 5.182820 6.678126 5.010543 2.514577 4.332559 0.000000 2.613843 8.947862 8.947604 3.191233 3.988754 6.757539 4.732321 4.920815 6.100090 6.247380 8.227029 2.157996 1.103406 4.463018 4.842349 6.837594 7.063317 0.000000 3.331889 9.387332 9.749820 2.627269 4.632108 7.398550 5.694025 5.195948 6.999532 6.605270 8.874554 2.145465 1.099047 5.652929 4.773439 7.873001 7.240764 1.803984 0.000000 2.655612 8.963326 8.975215 3.161099 4.019093 6.781700 4.771651 4.936235 6.134033 6.263043 8.250002 2.155005 1.104127 4.512381 4.846629 6.875051 7.072394 1.777702 1.801285 0.000000 7.398717 0.994555 2.381054 8.012877 5.977086 3.257237 5.682722 5.183052 4.444454 3.772766 1.963767 8.242304 9.659929 6.618679 5.827027 4.595307 3.379521 9.901949 10.375378 9.918041 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,7,8,12,6,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;;s5;s5;s6s7;s6s8;s2s3s6;s1s4;s12;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6324353 0.3392708 0.3011151 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= 4465 NPrTT= 23302 LenC2= 4033 LenP2D= 13965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.81D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.581815083194 -647.415226583955 0.166588499239 -647.747715286974 -0.332488703019 -647.745376296984 0.002338989990 -647.846447893554 -0.101071596570 -647.883980365119 -0.037532471565 -647.884386264613 -0.000405899494 -647.884749675428 -0.000363410815 -647.884777322383 -0.000027646955 -647.884780937430 -0.000003615047 -647.884823481187 -0.000042543757 -647.884823443561 0.000000037626 -647.884823634949 -0.000000191388 -647.884823695193 -0.000000060244 -647.884823717944 -0.000000022751 -647.884823718363 -0.000000000420 -647.884823718396 -0.000000000033 -647.884823718404 -0.000000000008 -647.884823718400 0.000000000004 -647.884823718 19 6.449276361730e+02 -2.964408808316e+03 9.473759796694e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 2818572288 MDV= 2760904919 LenX= 2760904919 LenY= 2760883162 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177132. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.04D+02 1.68D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.30D+02 2.62D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.64D-01 1.56D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 5.44D-04 3.05D-03. 54 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.26D-07 4.70D-05. 12 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 5.52D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 8.78D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.581 -1.387 111.457 0.057 -0.152 48.854 316.720 -19.104 260.521 0.404 -0.290 71.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494S 2017-04-22T22:07:28.000+02:00 -18.83422 -18.81250 -18.78519 -18.76714 -10.05642 -10.04065 -9.99454 -9.93691 -9.92934 -9.92887 -9.92748 -9.92417 -9.92307 -1.03245 -1.01714 -0.96412 -0.93641 -0.80293 -0.73126 -0.70037 -0.69396 -0.62638 -0.57597 -0.56955 -0.52506 -0.48285 -0.45813 -0.44744 -0.43950 -0.41810 -0.41226 -0.40231 -0.40221 -0.39510 -0.38509 -0.37794 -0.36856 -0.34470 -0.34112 -0.33081 -0.31785 -0.30799 -0.27776 -0.24842 -0.24725 -0.23684 -0.23284 -0.09861 -0.06383 -0.05655 0.00063 0.03583 0.04735 0.09008 0.09705 0.10409 0.12051 0.13685 0.13876 0.14475 0.15053 0.16033 0.16529 0.16636 0.18885 0.20381 0.21271 0.23117 0.24213 0.24739 0.25948 0.26307 0.26628 0.27965 0.30862 0.30959 0.32602 0.32710 0.33688 0.34198 0.36244 0.36875 0.37784 0.37803 0.38820 0.40346 0.41336 0.41756 0.42307 0.42391 0.47799 0.48291 0.48472 0.51297 0.52783 0.58836 0.60098 0.60603 0.61020 0.64525 0.64735 0.66196 0.67499 0.68624 0.70070 0.74304 0.77950 0.79893 0.81195 0.82388 0.83148 0.84999 0.89019 0.90474 0.92320 0.95098 0.95571 1.00383 1.03310 1.03851 1.06763 1.08028 1.09542 1.17222 1.18686 1.24502 1.29739 1.36765 1.44687 1.57442 1.62944 1.68675 1.71704 22.24074 22.35159 22.45776 22.54485 22.55635 22.59491 22.63073 22.70201 22.75726 41.45700 41.48942 41.50295 41.54045 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 O O O O C C C C C C C C C H H H H H H H H -0.280161 -0.441036 -0.251599 -0.217618 0.369934 0.254096 -0.382798 -0.306793 -0.325001 -0.313668 0.112938 0.262379 -0.746780 0.261874 0.305984 0.275806 0.277126 0.255250 0.249373 0.255270 0.385425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.280161 -0.055611 -0.251599 -0.217618 0.369934 0.254096 -0.120924 -0.000808 -0.049195 -0.036542 0.112938 0.262379 0.013112 0.00000 -8.71755449e-01 -2.34903194e-01 -6.48180226e-03 1.86581047e+02 -1.38704967e+00 1.11457229e+02 5.70262364e-02 -1.51912718e-01 4.88540786e+01 -5.7945 -0.0011 -0.0010 -0.0009 1.9950 7.0211 33.2884 53.4309 74.5104 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 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