Gaussian 09 GINC-KIMIK2065 CBGUSER 000292103 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17429.inp" -scrdir="/scratch/" chk=000292103.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 000292103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 4 6 3 5 13 4 7 8 9 10 6 11 12 14 15 16 17 18 1.4434 1.4428 1.5026 1.4954 1.0251 1.5455 1.5294 1.122 1.1025 1.1032 1.5376 1.1114 1.1111 1.1043 1.1033 1.0952 1.0954 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 6 6 11 1 1 1 5 5 14 3 3 3 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 13 13 4 7 8 7 8 8 3 9 10 9 10 10 6 11 12 11 12 12 5 14 15 14 15 15 16 17 18 17 18 18 112.5847 110.8093 109.84 109.5992 107.463 109.0921 111.6534 110.8283 108.2329 109.5599 109.725 102.4354 109.2812 112.4881 111.962 110.5044 108.5832 113.1737 107.9603 109.6903 110.0351 107.3619 110.4413 108.9665 102.376 111.6126 112.4774 110.5522 111.3948 111.7867 111.27 107.4737 107.7074 106.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 6 4 4 4 5 5 5 13 13 13 3 3 3 13 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 3 9 10 5 14 15 4 7 8 4 7 8 6 11 12 6 11 12 1 9 10 1 9 10 1 9 10 16 17 18 16 17 18 16 17 18 1 14 15 1 14 15 1 14 15 -60.2475 -179.9278 62.8689 58.8659 -64.0727 178.833 -59.7364 -179.9571 58.805 179.0241 58.8034 -62.4345 58.6532 -63.3917 177.9242 -179.9654 57.9897 -60.6944 59.0263 172.3557 -62.4953 178.14 -68.5306 56.6184 -61.6974 51.632 176.7811 172.6138 -67.128 52.411 54.4863 174.7444 -65.7166 -64.8821 55.3761 174.9151 -56.5343 64.8484 -170.2217 67.6091 -171.0083 -46.0784 -174.4959 -53.1132 71.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2058 LenP2D= 7773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.34D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00580 0.00776 0.00993 0.01642 0.03114 0.03997 0.04527 0.05021 0.05100 0.05522 0.05545 0.05608 0.05885 0.06376 0.06548 0.08220 0.08679 0.09594 0.10940 0.11578 0.12231 0.12526 0.14564 0.15798 0.15936 0.16097 0.16771 0.17817 0.21599 0.25916 0.27013 0.28733 0.29726 0.31398 0.31692 0.32392 0.32471 0.33208 0.33288 0.33407 0.33510 0.33831 0.34231 0.34471 0.37912 0.40149 0.43402 RFO step: Lambda=-5.06713169D-07. 1 2 3 0.00130867 0.00000160 0.00000000 0.00000140 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.78466 2.78581 2.81005 2.80050 1.94404 2.91698 2.90440 2.11611 2.08440 2.10250 2.90761 2.11214 2.09028 2.10027 2.08366 2.08834 2.09126 2.08788 1.92153 1.96305 1.95485 1.96935 1.87666 1.92229 1.94229 1.94117 1.87065 1.91026 1.94985 1.83636 1.91736 1.94005 1.89987 1.91984 1.89071 1.96980 1.90872 1.89229 1.91137 1.89043 1.93337 1.91382 1.84038 1.90837 1.94770 1.91927 1.93696 1.93778 1.92401 1.87850 1.89963 1.88540 -1.01913 -3.12621 1.09115 1.01801 -1.08987 3.12772 -1.02053 -3.13829 1.02315 3.02291 0.90515 -1.21660 1.03682 -1.05865 3.11901 -3.01424 1.17347 -0.93205 0.99830 3.04380 -1.12213 3.10420 -1.13349 0.98377 -1.09158 0.95393 3.07118 3.12457 -1.07008 1.01860 1.04576 3.13429 -1.06022 -1.01792 1.07061 -3.12389 -1.01343 1.09767 -3.05830 1.12984 -3.04225 -0.91503 -3.09394 -0.98284 1.14437 -0.00002 -0.00007 -0.00012 0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00008 -0.00007 0.00004 0.00004 0.00002 0.00003 0.00012 0.00008 -0.00005 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00001 -0.00003 -0.00005 0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00004 -0.00007 -0.00001 0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00007 -0.00001 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00006 -0.00003 -0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00010 0.00005 0.00004 0.00009 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00025 0.00030 -0.00067 -0.00071 -0.00031 0.00007 0.00011 0.00003 -0.00002 -0.00012 0.00005 0.00007 0.00007 -0.00002 -0.00009 -0.00010 0.00004 -0.00003 0.00020 0.00066 0.00059 0.00037 0.00016 0.00021 0.00018 -0.00004 -0.00024 -0.00027 -0.00017 0.00004 0.00013 -0.00006 -0.00004 0.00009 0.00004 0.00016 -0.00006 0.00007 0.00014 -0.00035 -0.00029 0.00020 -0.00016 0.00031 -0.00023 0.00015 -0.00025 0.00021 0.00030 0.00000 -0.00004 -0.00024 0.00016 0.00030 0.00010 0.00008 -0.00026 -0.00045 0.00040 0.00023 0.00031 -0.00117 -0.00134 -0.00126 -0.00017 -0.00039 -0.00001 0.00153 0.00131 0.00169 -0.00070 -0.00079 -0.00073 -0.00037 -0.00046 -0.00040 -0.00087 -0.00096 -0.00090 0.00237 0.00234 0.00238 0.00206 0.00204 0.00208 0.00255 0.00253 0.00256 0.00022 0.00050 0.00075 0.00049 0.00076 0.00102 0.00019 0.00047 0.00072 -0.00038 -0.00033 -0.00027 0.00045 0.00009 0.00011 -0.00022 0.00009 0.00001 -0.00005 -0.00008 -0.00001 0.00023 -0.00023 0.00019 0.00017 0.00003 0.00013 0.00088 0.00121 0.00020 0.00059 -0.00035 0.00025 0.00040 0.00012 -0.00016 -0.00027 -0.00038 -0.00004 0.00017 -0.00009 0.00041 -0.00008 0.00073 0.00028 -0.00010 -0.00053 0.00021 -0.00060 0.00014 -0.00017 0.00016 -0.00012 0.00008 -0.00009 0.00004 0.00014 0.00031 0.00005 -0.00020 -0.00036 -0.00099 -0.00064 -0.00061 -0.00077 -0.00060 -0.00050 0.00089 0.00081 0.00071 -0.00110 -0.00119 -0.00128 -0.00228 -0.00229 -0.00165 -0.00046 -0.00047 0.00017 0.00035 -0.00001 0.00011 0.00050 0.00015 0.00026 0.00015 -0.00021 -0.00010 -0.00068 -0.00049 -0.00066 -0.00048 -0.00030 -0.00046 -0.00019 -0.00001 -0.00017 0.00298 0.00278 0.00264 0.00345 0.00325 0.00311 0.00254 0.00234 0.00220 -0.00013 -0.00003 -0.00094 -0.00026 -0.00022 0.00018 -0.00010 0.00012 -0.00001 -0.00017 -0.00003 0.00007 0.00029 -0.00024 0.00010 0.00007 0.00007 0.00010 0.00109 0.00187 0.00079 0.00095 -0.00019 0.00045 0.00059 0.00009 -0.00040 -0.00054 -0.00055 0.00000 0.00030 -0.00015 0.00037 0.00002 0.00077 0.00044 -0.00016 -0.00046 0.00035 -0.00094 -0.00015 0.00003 0.00000 0.00019 -0.00015 0.00006 -0.00020 0.00035 0.00061 0.00005 -0.00024 -0.00060 -0.00083 -0.00034 -0.00051 -0.00069 -0.00086 -0.00095 0.00129 0.00104 0.00102 -0.00227 -0.00253 -0.00254 -0.00245 -0.00268 -0.00166 0.00107 0.00084 0.00185 -0.00035 -0.00080 -0.00062 0.00013 -0.00032 -0.00014 -0.00072 -0.00117 -0.00100 0.00169 0.00185 0.00172 0.00158 0.00174 0.00162 0.00236 0.00252 0.00239 0.00320 0.00328 0.00339 0.00394 0.00401 0.00412 0.00274 0.00281 0.00292 2.78453 2.78578 2.80911 2.80024 1.94382 2.91716 2.90430 2.11623 2.08438 2.10233 2.90758 2.11221 2.09058 2.10003 2.08376 2.08841 2.09133 2.08798 1.92262 1.96493 1.95564 1.97030 1.87647 1.92274 1.94287 1.94126 1.87025 1.90972 1.94930 1.83636 1.91766 1.93990 1.90024 1.91985 1.89148 1.97025 1.90855 1.89183 1.91172 1.88949 1.93322 1.91386 1.84039 1.90856 1.94755 1.91934 1.93676 1.93813 1.92462 1.87855 1.89938 1.88480 -1.01996 -3.12656 1.09064 1.01732 -1.09073 3.12677 -1.01924 -3.13725 1.02417 3.02064 0.90262 -1.21915 1.03437 -1.06133 3.11735 -3.01317 1.17431 -0.93020 0.99795 3.04300 -1.12275 3.10433 -1.13380 0.98363 -1.09230 0.95276 3.07018 3.12626 -1.06823 1.02032 1.04734 3.13603 -1.05860 -1.01556 1.07313 -3.12150 -1.01023 1.10095 -3.05491 1.13377 -3.03824 -0.91091 -3.09121 -0.98003 1.14730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000041 0.004800 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186013e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 4 6 3 5 13 4 7 8 9 10 6 11 12 14 15 16 17 18 1.4736 1.4742 1.487 1.482 1.0287 1.5436 1.5369 1.1198 1.103 1.1126 1.5386 1.1177 1.1061 1.1114 1.1026 1.1051 1.1066 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 6 6 11 1 1 1 5 5 14 3 3 3 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 13 13 4 7 8 7 8 8 3 9 10 9 10 10 6 11 12 11 12 12 5 14 15 14 15 15 16 17 18 17 18 18 110.0955 112.4748 112.0046 112.8355 107.5246 110.1389 111.2849 111.2208 107.1802 109.45 111.7179 105.2159 109.8566 111.1567 108.8547 109.9985 108.3299 112.8614 109.3613 108.4203 109.5133 108.3138 110.7741 109.654 105.4462 109.3417 111.5949 109.9661 110.9795 111.0264 110.2378 107.6303 108.8407 108.0255 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 6 4 4 4 5 5 5 13 13 13 3 3 3 13 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 3 9 10 5 14 15 4 7 8 4 7 8 6 11 12 6 11 12 1 9 10 1 9 10 1 9 10 16 17 18 16 17 18 16 17 18 1 14 15 1 14 15 1 14 -58.3919 -179.1189 62.5184 58.3275 -62.4448 179.2049 -58.4718 -179.8107 58.622 173.1999 51.8611 -69.7062 59.4056 -60.6562 178.7061 -172.7032 67.235 -53.4027 57.1983 174.3969 -64.2932 177.8574 -64.9439 56.366 -62.5428 54.6559 175.9658 179.0248 -61.3112 58.3615 59.9174 179.5814 -60.746 -58.3224 61.3417 -178.9857 -58.0652 62.8921 -175.2275 64.7348 -174.3079 -52.4274 -177.27 -56.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.839716 0.000000 2.444936 1.502580 0.000000 1.443417 2.457631 1.545468 0.000000 2.448557 1.495372 2.467865 2.878921 0.000000 1.442762 2.462916 2.883305 2.400955 1.537630 0.000000 3.796006 2.469818 1.529365 2.531455 3.808477 4.276977 0.000000 2.700141 2.181948 1.122031 2.175439 2.742869 3.276987 2.178742 0.000000 1.996048 3.439933 2.215238 1.102459 3.843433 3.285838 2.884415 2.489939 0.000000 2.086207 2.747716 2.209287 1.103243 3.299677 2.678036 2.782094 3.113210 1.812357 0.000000 2.771600 2.186152 2.795518 3.352218 1.111367 2.179678 4.196439 2.602940 4.119291 4.035223 0.000000 3.404915 2.120207 3.417949 3.859160 1.111073 2.183892 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2.122881 3.418590 3.863943 1.106131 2.174378 4.601045 3.758608 4.896527 4.077790 1.802701 0.000000 3.849222 1.028744 2.101396 3.365619 2.106617 3.372381 2.657029 2.549853 4.246852 3.625664 2.562252 2.421012 0.000000 2.123824 2.713755 3.300452 2.685747 2.176101 1.111417 4.453395 3.981643 3.669576 2.478176 3.089442 2.480936 3.631104 0.000000 2.062732 3.422745 3.882654 3.340314 2.198181 1.102628 5.339816 4.084605 4.112555 3.674142 2.475652 2.570632 4.255279 1.813271 0.000000 4.180691 3.445356 2.190816 2.802412 4.647505 4.934140 1.105104 2.520032 2.659964 3.098954 4.902535 5.534116 3.693513 5.148765 5.928569 0.000000 4.680040 2.759410 2.192577 3.510542 4.143806 4.944766 1.106649 2.541153 3.851553 3.770166 4.409393 4.797060 2.504717 5.161911 5.955720 1.785142 0.000000 4.150701 2.723172 2.181218 2.797687 4.111742 4.442252 1.104859 3.103495 3.227523 2.539421 4.734535 4.748951 2.952469 4.319183 5.538287 1.797379 1.789436 0.000000 4.4142498 2.2891713 1.6474530 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2058 LenP2D= 7772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.510426221053 -326.549925074545 -0.039498853492 -326.642291448140 -0.092366373595 -326.644435062676 -0.002143614536 -326.646984695921 -0.002549633245 -326.647028456931 -0.000043761010 -326.647035071137 -0.000006614206 -326.646993098829 0.000041972308 -326.646993163427 -0.000000064598 -326.646993183480 -0.000000020053 -326.646993196736 -0.000000013256 -326.646993197509 -0.000000000773 -326.646993197559 -0.000000000050 -326.646993197563 -0.000000000004 -326.646993198 14 3.251911553117e+02 -1.428469609022e+03 4.433574104966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10126470. IVT= 45082 IEndB= 45082 NGot= 402653184 MDV= 393455322 LenX= 393455322 LenY= 393446417 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73899690e-01 5.91223109e-01 1.55989710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010090734 -0.014994597 0.010000382 0.006600141 -0.009121962 0.007552676 -0.004073717 0.000425426 -0.008623508 -0.003038488 -0.000509684 0.009851287 0.001438163 0.007550443 -0.009718010 0.006635528 0.003792321 0.005040087 -0.001524167 0.000089954 -0.001838850 0.001764503 -0.001277736 -0.002772299 -0.007360803 0.000769011 -0.001815909 -0.005439972 0.002340757 -0.005340412 -0.000046397 -0.002551010 0.003086766 0.000271369 -0.002554382 0.000692894 -0.004546185 0.004744435 -0.001069222 0.000468976 0.004611992 -0.004648219 0.002143562 0.006786168 -0.003402133 -0.002557599 -0.005819568 0.003086671 -0.003302441 0.005566059 0.003908408 0.002476794 0.000152372 -0.003990606 0.014994597 0.005247998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -326.650885838977 -326.650930228060 -0.000044389083 -326.650927284336 0.000002943724 -326.650932178736 -0.000004894400 -326.650889485612 0.000042693124 -326.650889499835 -0.000000014223 -326.650889555509 -0.000000055673 -326.650889564029 -0.000000008520 -326.650889564879 -0.000000000851 -326.650889564891 -0.000000000012 -326.650889564888 0.000000000003 -326.650889565 11 3.250241682496e+02 -1.425472952500e+03 4.419712197428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10126374. IVT= 45082 IEndB= 45082 NGot= 402653184 MDV= 393455322 LenX= 393455322 LenY= 393446417 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= 4278 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 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 -18.751782 -13.980938 -9.932634 -9.930505 -9.926674 -9.919323 -9.888166 -0.924171 -0.819734 -0.707566 -0.639393 -0.603948 -0.553329 -0.502080 -0.456588 -0.420443 -0.411289 -0.396186 -0.375707 -0.355651 -0.345739 -0.333775 -0.331671 -0.301244 -0.297794 -0.249124 -0.198276 -0.169438 0.052390 0.073294 0.096349 0.108564 0.126799 0.128619 0.134278 0.148066 0.152304 0.169660 0.173263 0.179392 0.185684 0.197680 0.205147 0.218316 0.224449 0.237921 0.270332 0.277622 0.298996 0.308088 0.325406 0.341797 0.349428 0.373493 0.384622 0.398982 0.413894 0.427686 0.467150 0.491176 0.531200 0.593900 0.680730 0.757875 0.799065 0.838989 0.880345 0.897006 0.921918 0.931670 0.979784 0.992982 1.027599 1.053812 1.074261 1.088181 1.116387 1.151077 1.156113 1.182272 1.206405 1.257777 1.454818 1.474753 1.715860 22.450103 22.541175 22.601369 22.630153 22.654872 31.500827 41.535784 29.118316 22.049374 15.958764 15.958341 15.959707 15.958466 15.956585 2.394235 1.847440 1.464454 1.561314 1.616080 1.537444 1.317603 1.104262 1.194888 1.401797 1.188523 1.178078 1.581056 1.221450 1.234955 1.118239 1.472202 1.208760 2.021377 2.193715 1.694661 1.727428 1.225935 1.220794 1.223039 1.454028 1.144349 1.155883 1.512201 1.356606 1.241204 1.224075 1.539714 1.006688 1.315784 1.483661 1.214798 1.669917 1.398726 1.239758 1.411911 1.644133 1.267968 1.743845 1.771771 1.696221 2.176266 1.710953 1.970852 2.447557 2.129339 2.556344 2.155724 1.861006 1.955475 2.372104 2.476106 2.518780 2.795897 2.888110 2.938498 2.973302 2.967265 3.062536 2.823663 2.908504 2.679037 2.654796 2.585292 2.590208 2.835680 2.600017 2.762402 2.625261 2.760739 3.588329 2.856412 5.222481 57.409230 57.413457 57.379252 57.391988 57.384352 80.073382 105.846459 3.250241682496D+02 PT241.700S 2018-04-10T10:08:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.242935 -0.319616 -0.041782 -0.312349 -0.406395 -0.280490 -0.740572 0.203988 0.211215 0.194228 0.197310 0.210126 0.254854 0.196529 0.209263 0.216150 0.214438 0.236037 0.00000 -9.91932 -9.88817 -0.92417 -0.81973 -0.70757 -0.63939 -0.60395 -0.55333 -0.50208 -0.45659 -0.42044 -0.41129 -0.39619 -0.37571 -0.35565 -0.34574 -0.33377 -0.33167 -0.30124 -0.29779 -0.24912 -0.19828 -0.16944 0.05239 0.07329 0.09635 0.10856 0.12680 0.12862 0.13428 0.14807 0.15230 0.16966 0.17326 0.17939 0.18568 0.19768 0.20515 0.21832 0.22445 0.23792 0.27033 0.27762 0.29900 0.30809 0.32541 0.34180 0.34943 0.37349 0.38462 0.39898 0.41389 0.42769 0.46715 0.49118 0.53120 0.59390 0.68073 0.75787 0.79907 0.83899 0.88034 0.89701 0.92192 0.93167 0.97978 0.99298 1.02760 1.05381 1.07426 1.08818 1.11639 1.15108 1.15611 1.18227 1.20641 1.25778 1.45482 1.47475 1.71586 22.45010 22.54118 22.60137 22.63015 22.65487 31.50083 41.53578 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 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 -18.75178 -13.98094 -9.93263 -9.93051 -9.92667 -9.91932 -9.88817 -0.92417 -0.81973 -0.70757 -0.63939 -0.60395 -0.55333 -0.50208 -0.45659 -0.42044 -0.41129 -0.39619 -0.37571 -0.35565 -0.34574 -0.33377 -0.33167 -0.30124 -0.29779 -0.24912 -0.19828 -0.16944 0.05239 0.07329 0.09635 0.10856 0.12680 0.12862 0.13428 0.14807 0.15230 0.16966 0.17326 0.17939 0.18568 0.19768 0.20515 0.21832 0.22445 0.23792 0.27033 0.27762 0.29900 0.30809 0.32541 0.34180 0.34943 0.37349 0.38462 0.39898 0.41389 0.42769 0.46715 0.49118 0.53120 0.59390 0.68073 0.75787 0.79907 0.83899 0.88034 0.89701 0.92192 0.93167 0.97978 0.99298 1.02760 1.05381 1.07426 1.08818 1.11639 1.15108 1.15611 1.18227 1.20641 1.25778 1.45482 1.47475 1.71586 22.45010 22.54118 22.60137 22.63015 22.65487 31.50083 41.53578 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11867 0.03518 0.00041 0.02105 0.04031 0.02065 -0.02437 -0.00906 -0.00453 0.00196 -0.01365 -0.01712 0.02174 -0.00351 0.01132 -0.00144 0.00026 -0.00186 0.03608 -0.00064 -0.00547 -0.04799 0.03053 -0.01407 0.00587 0.00676 -0.00757 -0.01314 0.01106 -0.00241 -0.00121 -0.00589 0.02184 0.00340 -0.00469 -0.00583 -0.00092 0.00601 -0.00354 0.00668 0.00037 -0.00703 0.00016 0.01484 0.00189 -0.01302 0.00762 0.00445 -0.00925 -0.01200 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|9 H 1S|2S|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 1.13242 0.85935 0.94944 0.90250 0.99962 1.11912 1.28218 0.22574 0.34031 0.44468 1.15938 0.83102 0.83227 0.77208 0.90313 0.92127 1.21400 0.08939 0.12938 0.47655 1.17438 0.81419 0.73493 0.52348 0.86424 0.81437 0.90531 0.01640 0.04299 0.15946 1.17443 0.81413 0.74710 0.59259 0.72097 0.92632 0.93398 0.04752 0.15333 0.18080 1.17433 0.81427 0.73487 0.60436 0.79853 0.91241 0.92181 0.06979 0.15965 0.20631 1.17442 0.81417 0.74754 0.58679 0.90032 0.76038 0.92202 0.15291 0.04899 0.16694 1.17424 0.81432 0.72441 0.70089 0.87020 0.91808 0.92338 0.14190 0.23100 0.22105 0.51316 0.28421 0.51659 0.27492 0.51115 0.30268 0.51077 0.29483 0.51359 0.27706 0.50642 0.23505 0.51203 0.29287 0.51619 0.27545 0.50925 0.27756 0.51028 0.27946 0.50784 0.26363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.255363 -0.328476 -0.049751 -0.291175 -0.396323 -0.274477 -0.719458 0.202635 0.208490 0.186169 0.194406 0.209346 0.258538 0.195099 0.208360 0.213191 0.210260 0.228530 0.00000 -4.45670456e-01 6.85504224e-01 8.62706225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1328 1.7424 0.2193 2.0898 -41.6412 -43.2623 -45.1661 3.7998 -1.9025 2.2800 1.7153 0.0942 -1.8096 3.7998 -1.9025 2.2800 11.5360 7.2479 -0.7032 -6.1307 6.1103 -0.6005 2.5322 -2.4456 1.2238 0.4108 -616.2386 -291.7513 -94.1296 -7.1100 -1.3576 -3.0644 -6.5080 1.4846 -1.0412 -157.5380 -122.4960 -72.0917 -1.2017 -5.2148 -1.7882 0 -326.6508896 4.324E-9 8.411E-5 1.2752917,0.0700677,-1.3453594,2.8250489,-1.4144528,1.6951114 C01 [X(C5H11N1O1)] -0.4456705 0.6855042 0.0862706 @ -0.000141529 0.000218666 -0.000117789 -0.000014097 -0.000166403 0.000210640 -0.000074371 0.000203858 -0.000130956 0.000122286 -0.000128420 -0.000026916 -0.000037651 -0.000138538 -0.000132795 0.000059448 -0.000085063 0.000045574 0.000135055 0.000004608 0.000110055 -0.000028204 -0.000068004 0.000012497 -0.000025712 0.000003270 -0.000018078 -0.000019109 -0.000008000 0.000037030 0.000081658 0.000039419 -0.000002101 0.000008338 0.000106632 0.000023889 -0.000015032 -0.000026843 -0.000016647 0.000027711 0.000033165 0.000065509 0.000039445 0.000034243 0.000019584 -0.000011420 -0.000047461 -0.000012065 -0.000042332 0.000011982 -0.000037765 -0.000064486 0.000012888 -0.000029668 90.0596 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292103 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7846.inp" -scrdir="/scratch/" chk=000292103-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000241 0.000086 0.006425 0.001883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 331.8266743339 92 212 92 28 28 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.866382 0.000000 2.497503 1.487015 0.000000 1.473577 2.444638 1.543601 0.000000 2.479852 1.481959 2.468250 2.876776 0.000000 1.474189 2.449041 2.898465 2.416078 1.538639 0.000000 3.852775 2.479346 1.536943 2.542118 3.818346 4.296034 0.000000 2.742758 2.161961 1.119795 2.158189 2.743672 3.297552 2.182272 0.000000 2.059431 3.417862 2.197352 1.103015 3.858321 3.338746 2.846512 2.468510 0.000000 2.126749 2.711256 2.174993 1.112595 3.287313 2.689760 2.745764 3.080710 1.814913 0.000000 2.758148 2.175424 2.781224 3.313253 1.117697 2.168750 4.198590 2.584840 4.098634 3.999152 0.000000 3.430367 2.122881 3.418591 3.863944 1.106132 2.174378 4.601046 3.758608 4.896528 4.077791 1.802702 0.000000 3.849221 1.028743 2.101397 3.365619 2.106617 3.372380 2.657029 2.549852 4.246852 3.625664 2.562252 2.421012 0.000000 2.123823 2.713755 3.300452 2.685747 2.176100 1.111417 4.453395 3.981642 3.669576 2.478176 3.089442 2.480936 3.631103 0.000000 2.062732 3.422744 3.882654 3.340314 2.198180 1.102628 5.339815 4.084604 4.112555 3.674142 2.475651 2.570631 4.255278 1.813271 0.000000 4.180691 3.445357 2.190816 2.802413 4.647505 4.934140 1.105104 2.520033 2.659964 3.098953 4.902535 5.534116 3.693513 5.148765 5.928569 0.000000 4.680040 2.759411 2.192577 3.510543 4.143806 4.944766 1.106649 2.541152 3.851554 3.770166 4.409393 4.797060 2.504718 5.161911 5.955720 1.785142 0.000000 4.150702 2.723172 2.181218 2.797687 4.111743 4.442252 1.104859 3.103495 3.227524 2.539421 4.734535 4.748951 2.952469 4.319183 5.538286 1.797379 1.789437 0.000000 C5H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:18ONCCCCCHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s3;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 4.4142496 2.2891712 1.6474530 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= 2080 NPrTT= 10333 LenC2= 2058 LenP2D= 7772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.80D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.518540797201 -326.556448585798 -0.037907788597 -326.646386355897 -0.089937770099 -326.648319450077 -0.001933094179 -326.650956721958 -0.002637271881 -326.651034834008 -0.000078112049 -326.651040969298 -0.000006135291 -326.650866303451 0.000174665847 -326.650866502039 -0.000000198587 -326.650866507007 -0.000000004969 -326.650866537322 -0.000000030315 -326.650866538176 -0.000000000853 -326.650866538342 -0.000000000166 -326.650866538348 -0.000000000006 -326.650866538343 0.000000000005 -326.650866538 15 3.250243053301e+02 -1.425473127079e+03 4.419712808768e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10126530. IVT= 45238 IEndB= 45238 NGot= 939524096 MDV= 930326078 LenX= 930326078 LenY= 930317173 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10124597. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.14D-15 1.75D-09 XBig12= 5.73D+01 1.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.14D-15 1.75D-09 XBig12= 3.24D+00 2.75D-01. 54 vectors produced by pass 2 Test12= 3.14D-15 1.75D-09 XBig12= 1.17D-02 2.11D-02. 54 vectors produced by pass 3 Test12= 3.14D-15 1.75D-09 XBig12= 2.68D-06 2.30D-04. 21 vectors produced by pass 4 Test12= 3.14D-15 1.75D-09 XBig12= 5.25D-11 7.85D-07. 3 vectors produced by pass 5 Test12= 3.14D-15 1.75D-09 XBig12= 1.25D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 240 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.402 -3.464 61.842 -0.413 0.199 52.710 103.290 -4.018 96.445 0.743 4.397 88.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.400S 2018-04-10T10:09:57.000+02:00 -18.75177 -13.98093 -9.93263 -9.93050 -9.92667 -9.91932 -9.88817 -0.92417 -0.81973 -0.70757 -0.63939 -0.60395 -0.55333 -0.50208 -0.45658 -0.42044 -0.41129 -0.39619 -0.37571 -0.35565 -0.34574 -0.33378 -0.33167 -0.30124 -0.29780 -0.24912 -0.19827 -0.16944 0.05240 0.07330 0.09635 0.10856 0.12680 0.12862 0.13428 0.14806 0.15230 0.16966 0.17326 0.17939 0.18569 0.19768 0.20515 0.21831 0.22445 0.23792 0.27033 0.27762 0.29899 0.30809 0.32541 0.34180 0.34944 0.37350 0.38461 0.39899 0.41389 0.42769 0.46715 0.49118 0.53120 0.59391 0.68076 0.75789 0.79907 0.83901 0.88035 0.89701 0.92192 0.93167 0.97978 0.99298 1.02760 1.05381 1.07426 1.08818 1.11639 1.15108 1.15611 1.18226 1.20640 1.25777 1.45483 1.47475 1.71586 22.45011 22.54118 22.60137 22.63015 22.65487 31.50084 41.53579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.255353 -0.328399 -0.049737 -0.291217 -0.396386 -0.274458 -0.719506 0.202634 0.208507 0.186168 0.194408 0.209357 0.258520 0.195089 0.208362 0.213203 0.210269 0.228539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.255353 -0.069880 0.152898 0.103458 0.007378 0.128993 -0.067495 0.00000 4.16300614e-01 7.06498776e-01 -6.00263103e-02 7.34024358e+01 -3.46401810e+00 6.18421991e+01 -4.12969274e-01 1.98537261e-01 5.27097238e+01 -29.7847 -3.9125 0.0008 0.0009 0.0010 10.7001 152.6131 209.3816 246.9267 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 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 152.6108 209.3785 246.9251 290.8149 338.0064 415.5785 445.2020 468.9108 562.6896 660.5780 795.3697 840.7409 885.3123 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