Gaussian 09 GINC-KIMIK2110 CBGUSER 000110709 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27613.inp" -scrdir="/scratch/" chk=000110709.chk nprocshared=8 mem=21GB #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 000110709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 R20 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 9 10 19 5 6 9 11 7 10 12 8 13 14 8 15 16 17 18 1.2224 1.2223 1.3721 1.372 1.0142 1.5354 1.5259 1.5092 1.0947 1.5259 1.5094 1.0946 1.5228 1.0942 1.0968 1.5227 1.0967 1.0943 1.0938 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 10 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 3 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 6 9 11 9 11 11 7 10 12 10 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 4 4 3 5 5 114.412 122.7986 122.7814 106.3026 104.8039 112.3361 112.2978 112.0412 108.8533 106.3046 104.805 112.3396 112.2946 112.0467 108.8445 104.6373 113.6462 109.4739 111.6532 109.3569 107.9991 104.6291 109.4728 113.639 109.3613 111.6545 108.0096 103.5285 112.2488 110.3251 112.2537 110.3264 108.1349 126.9336 125.072 107.991 126.9298 125.0845 107.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 19 19 9 9 19 19 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 12 12 12 4 4 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 4 1 4 2 5 2 5 7 10 12 7 10 12 7 10 12 8 13 14 8 13 14 8 13 14 1 3 1 3 1 3 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 -178.5832 0.7656 0.4123 179.7611 178.577 -0.7923 -0.4187 -179.788 -0.0373 119.0505 -122.9273 -119.1273 -0.0395 117.9827 122.8423 -118.0699 -0.0477 -22.7216 -144.7727 94.3889 91.3369 -30.7143 -151.5526 -145.7867 92.1622 -28.6761 178.961 -0.403 63.9878 -115.3762 -60.6667 119.9693 22.7834 -94.3274 144.8263 -91.2759 151.6133 30.767 145.8575 28.7467 -92.0996 -178.9142 0.4697 -63.9396 115.4443 60.7132 -119.9029 36.8429 158.1266 -81.1995 160.1895 -78.5268 42.1471 -80.3481 40.9356 161.6095 -36.8644 -158.1448 81.1771 80.3231 -40.9574 -161.6355 -160.1977 78.5219 -42.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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= 3081 NPrTT= 15813 LenC2= 3003 LenP2D= 11268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.94D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00558 0.01184 0.01315 0.02051 0.02061 0.02306 0.02727 0.03942 0.04345 0.04516 0.04706 0.05047 0.05133 0.05210 0.05704 0.05970 0.06386 0.06809 0.06959 0.07064 0.07693 0.08906 0.09227 0.11149 0.15994 0.17017 0.17625 0.21370 0.22745 0.24983 0.25022 0.27079 0.27135 0.29039 0.30096 0.30799 0.31401 0.34044 0.34064 0.34106 0.34275 0.34312 0.34326 0.34360 0.34513 0.42998 0.45323 0.49206 0.89529 0.94346 RFO step: Lambda=-7.24543270D-06. 1 2 3 0.00190174 0.00000772 0.00000000 0.00000743 0.00000272 0.00000272 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.36788 2.36788 2.67032 2.67030 1.93433 2.95446 2.95017 2.90728 2.08555 2.95008 2.90735 2.08558 2.93142 2.08559 2.08983 2.93144 2.08983 2.08559 2.08558 2.09254 1.99826 2.14234 2.14234 1.85457 1.83834 1.98532 1.95913 1.94603 1.87923 1.85463 1.83828 1.98527 1.95912 1.94614 1.87916 1.81895 1.94916 1.90753 1.98669 1.92010 1.88051 1.81887 1.90755 1.94922 1.92007 1.98671 1.88052 1.80772 1.96420 1.92667 1.96424 1.92659 1.87497 2.17625 2.23174 1.87490 2.17627 2.23171 1.87490 -3.10355 0.01334 0.01451 3.13140 3.10337 -0.01356 -0.01469 -3.13162 -0.00033 2.08130 -2.14815 -2.08197 -0.00034 2.05339 2.14735 -2.05421 -0.00047 -0.40700 -2.55922 1.64491 1.59376 -0.55846 -2.63751 -2.57918 1.55178 -0.52727 3.10859 -0.00726 1.09794 -2.01791 -1.05035 2.11698 0.40752 -1.64432 2.55974 -1.59321 2.63814 0.55901 2.57975 0.52791 -1.55121 -3.10808 0.00783 -1.09740 2.01851 1.05098 -2.11630 0.66193 2.78805 -1.40048 2.78955 -1.36752 0.72714 -1.38129 0.74483 2.83949 -0.66212 -2.78822 1.40035 1.38107 -0.74503 -2.83965 -2.78976 1.36733 -0.72729 -0.00053 -0.00053 -0.00022 -0.00022 -0.00010 -0.00034 0.00011 -0.00021 -0.00007 0.00011 -0.00021 -0.00007 -0.00007 -0.00014 -0.00004 -0.00006 -0.00004 -0.00014 -0.00009 -0.00005 -0.00004 0.00002 0.00002 0.00006 0.00000 -0.00005 -0.00014 -0.00003 0.00015 0.00006 0.00001 -0.00005 -0.00013 -0.00004 0.00015 -0.00008 0.00008 -0.00003 0.00002 0.00000 0.00000 -0.00008 -0.00003 0.00008 0.00000 0.00002 0.00000 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00021 -0.00021 0.00001 0.00021 -0.00021 0.00001 -0.00009 0.00029 -0.00016 0.00022 0.00009 -0.00029 0.00016 -0.00022 0.00000 -0.00013 0.00004 0.00013 0.00000 0.00016 -0.00004 -0.00016 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00008 0.00006 0.00003 0.00024 -0.00016 0.00024 -0.00017 0.00026 -0.00014 -0.00003 0.00002 -0.00001 0.00000 0.00005 0.00002 -0.00008 -0.00003 -0.00006 -0.00024 0.00016 -0.00024 0.00016 -0.00026 0.00014 -0.00003 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00004 0.00005 0.00002 0.00003 0.00003 0.00006 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00032 -0.00031 0.00041 0.00120 -0.00096 0.00127 0.00027 -0.00096 0.00128 0.00027 0.00087 0.00019 0.00032 0.00086 0.00032 0.00019 0.00034 0.00030 0.00002 -0.00001 -0.00002 -0.00001 -0.00042 -0.00073 0.00053 0.00057 0.00002 -0.00001 -0.00042 -0.00073 0.00053 0.00058 0.00000 0.00045 -0.00031 0.00040 -0.00086 0.00077 -0.00036 0.00045 0.00039 -0.00031 0.00076 -0.00084 -0.00035 -0.00042 -0.00002 0.00020 -0.00001 0.00019 0.00006 -0.00030 0.00010 0.00035 -0.00030 0.00010 0.00035 -0.00381 0.00599 -0.00433 0.00546 0.00374 -0.00600 0.00426 -0.00547 -0.00003 0.00038 -0.00029 -0.00042 -0.00002 -0.00068 0.00023 0.00063 -0.00004 0.00024 0.00117 0.00156 0.00000 0.00093 0.00132 0.00080 0.00173 0.00212 0.00684 -0.00334 0.00684 -0.00334 0.00577 -0.00441 -0.00020 -0.00150 -0.00111 0.00004 -0.00126 -0.00087 -0.00075 -0.00205 -0.00166 -0.00675 0.00337 -0.00674 0.00338 -0.00567 0.00445 -0.00061 -0.00090 -0.00070 -0.00117 -0.00146 -0.00126 -0.00168 -0.00197 -0.00177 0.00060 0.00089 0.00069 0.00165 0.00194 0.00174 0.00116 0.00145 0.00125 -0.00023 -0.00023 0.00027 0.00026 -0.00066 -0.00214 0.00156 -0.00204 -0.00044 0.00157 -0.00206 -0.00045 -0.00136 -0.00044 -0.00048 -0.00134 -0.00048 -0.00044 -0.00058 -0.00047 -0.00028 0.00013 0.00014 0.00011 0.00058 0.00079 -0.00129 -0.00122 0.00108 0.00010 0.00059 0.00080 -0.00130 -0.00124 0.00110 -0.00075 0.00074 -0.00096 0.00136 -0.00115 0.00060 -0.00073 -0.00094 0.00074 -0.00114 0.00133 0.00059 0.00079 0.00005 -0.00027 0.00003 -0.00027 -0.00031 0.00084 -0.00032 -0.00046 0.00084 -0.00032 -0.00045 -0.00065 0.00190 -0.00127 0.00128 0.00072 -0.00186 0.00134 -0.00124 0.00006 -0.00109 0.00105 0.00121 0.00006 0.00220 -0.00090 -0.00205 0.00009 -0.00024 -0.00183 -0.00241 -0.00014 -0.00174 -0.00232 -0.00053 -0.00213 -0.00271 0.00157 -0.00110 0.00175 -0.00092 0.00337 0.00070 0.00013 0.00228 0.00170 0.00004 0.00218 0.00160 0.00042 0.00257 0.00199 -0.00170 0.00101 -0.00189 0.00082 -0.00352 -0.00082 0.00072 0.00128 0.00073 0.00191 0.00248 0.00192 0.00278 0.00334 0.00279 -0.00068 -0.00126 -0.00069 -0.00271 -0.00328 -0.00272 -0.00187 -0.00244 -0.00188 -0.00024 -0.00023 -0.00004 -0.00005 -0.00025 -0.00094 0.00060 -0.00077 -0.00017 0.00060 -0.00078 -0.00018 -0.00049 -0.00025 -0.00016 -0.00048 -0.00016 -0.00025 -0.00023 -0.00017 -0.00026 0.00012 0.00012 0.00009 0.00016 0.00007 -0.00077 -0.00065 0.00109 0.00009 0.00016 0.00007 -0.00076 -0.00066 0.00110 -0.00030 0.00044 -0.00056 0.00051 -0.00038 0.00023 -0.00029 -0.00056 0.00044 -0.00038 0.00049 0.00023 0.00037 0.00003 -0.00008 0.00002 -0.00008 -0.00025 0.00054 -0.00021 -0.00010 0.00054 -0.00021 -0.00010 -0.00446 0.00788 -0.00560 0.00674 0.00446 -0.00785 0.00560 -0.00671 0.00004 -0.00072 0.00076 0.00080 0.00004 0.00152 -0.00067 -0.00143 0.00005 0.00001 -0.00066 -0.00086 -0.00014 -0.00081 -0.00100 0.00027 -0.00040 -0.00059 0.00841 -0.00445 0.00859 -0.00427 0.00914 -0.00372 -0.00007 0.00078 0.00059 0.00007 0.00093 0.00073 -0.00033 0.00052 0.00033 -0.00844 0.00438 -0.00863 0.00420 -0.00919 0.00364 0.00010 0.00038 0.00003 0.00073 0.00101 0.00066 0.00110 0.00138 0.00102 -0.00008 -0.00036 0.00000 -0.00106 -0.00134 -0.00098 -0.00071 -0.00099 -0.00063 2.36764 2.36765 2.67028 2.67025 1.93408 2.95352 2.95076 2.90651 2.08538 2.95068 2.90658 2.08540 2.93093 2.08534 2.08967 2.93096 2.08967 2.08534 2.08535 2.09237 1.99800 2.14245 2.14246 1.85466 1.83850 1.98539 1.95836 1.94538 1.88032 1.85471 1.83845 1.98535 1.95835 1.94548 1.88026 1.81866 1.94960 1.90697 1.98719 1.91971 1.88074 1.81858 1.90700 1.94965 1.91969 1.98720 1.88075 1.80809 1.96423 1.92660 1.96426 1.92651 1.87472 2.17679 2.23153 1.87479 2.17681 2.23149 1.87480 -3.10800 0.02121 0.00891 3.13813 3.10782 -0.02141 -0.00909 -3.13833 -0.00029 2.08058 -2.14739 -2.08117 -0.00030 2.05491 2.14668 -2.05564 -0.00042 -0.40699 -2.55988 1.64405 1.59363 -0.55927 -2.63852 -2.57891 1.55138 -0.52787 3.11700 -0.01171 1.10653 -2.02218 -1.04121 2.11327 0.40745 -1.64354 2.56033 -1.59313 2.63906 0.55975 2.57942 0.52843 -1.55089 -3.11652 0.01221 -1.10603 2.02270 1.04179 -2.11267 0.66203 2.78843 -1.40045 2.79028 -1.36651 0.72779 -1.38020 0.74621 2.84051 -0.66220 -2.78858 1.40035 1.38001 -0.74638 -2.84063 -2.79046 1.36634 -0.72792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000529 0.000135 0.008895 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663794e-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 R20 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 9 10 19 5 6 9 11 7 10 12 8 13 14 8 15 16 17 18 1.253 1.253 1.4131 1.4131 1.0236 1.5634 1.5612 1.5385 1.1036 1.5611 1.5385 1.1036 1.5512 1.1036 1.1059 1.5513 1.1059 1.1036 1.1036 1.1073 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 A33 A34 A35 A36 A37 A38 A39 9 9 10 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 3 2 2 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 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 6 9 11 9 11 11 7 10 12 10 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 4 4 3 5 5 114.4919 122.7468 122.7469 106.2592 105.3289 113.7504 112.2498 111.4994 107.6718 106.2623 105.3259 113.7478 112.2491 111.5057 107.6682 104.2183 111.6786 109.2936 113.8287 110.0134 107.7453 104.2135 109.2946 111.6818 110.0119 113.8299 107.7461 103.575 112.5404 110.3903 112.5425 110.3852 107.4278 124.6898 127.8692 107.4236 124.6911 127.8675 107.4241 -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 = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 19 19 9 9 19 19 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 12 12 12 4 4 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 4 1 4 2 5 2 5 7 10 12 7 10 12 7 10 12 8 13 14 8 13 14 8 13 14 1 3 1 3 1 3 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 -177.8201 0.7641 0.8316 179.4157 177.8099 -0.777 -0.8418 -179.4287 -0.0187 119.2497 -123.0801 -119.2879 -0.0195 117.6507 123.0342 -117.6974 -0.0272 -23.3194 -146.6325 94.2462 91.316 -31.9971 -151.1184 -147.7762 88.9107 -30.2106 178.1092 -0.416 62.9074 -115.6178 -60.1805 121.2942 23.3491 -94.2127 146.6624 -91.2841 151.1541 32.0292 147.8087 30.2469 -88.8781 -178.0797 0.4485 -62.8763 115.6518 60.2167 -121.2552 37.9257 159.7437 -80.2416 159.8292 -78.3529 41.6619 -79.1422 42.6757 162.6905 -37.9366 -159.7531 80.2342 79.1292 -42.6873 -162.7 -159.8414 78.3421 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.599651 0.000000 2.322160 2.322002 0.000000 2.427352 3.599354 2.332238 0.000000 3.599250 2.427577 2.332230 1.535418 0.000000 3.089046 4.532209 3.403649 1.525860 2.449710 0.000000 4.533071 3.088941 3.404202 2.449759 1.525882 2.392127 0.000000 4.021149 4.019779 3.560289 2.412773 2.412565 1.522793 1.522676 0.000000 1.222402 3.479071 1.372054 1.509193 2.412331 2.520592 3.445835 3.222313 0.000000 3.479173 1.222312 1.372011 2.412492 1.509375 3.445223 2.520714 3.221521 2.306726 0.000000 2.764011 4.305174 3.058784 1.094749 2.198545 2.186426 3.231469 3.326047 2.131651 3.163505 0.000000 4.304253 2.764366 3.058157 2.198500 1.094634 3.231934 2.186426 3.326106 3.162662 2.131611 2.367533 0.000000 2.779370 5.204269 3.702718 2.205675 3.365932 1.094250 3.357093 2.178528 2.643128 4.085989 2.784705 4.209954 0.000000 3.913504 5.287607 4.341204 2.155696 2.977965 1.096785 2.788845 2.151511 3.410276 4.239205 2.357648 3.474287 1.772575 0.000000 5.287524 3.913997 4.341386 2.977385 2.155619 2.788587 1.096674 2.151382 4.239063 3.410529 3.472848 2.357918 3.835828 2.748233 0.000000 5.205817 2.779068 3.703748 3.366164 2.205613 3.357152 1.094257 2.178446 4.087105 2.643309 4.209687 2.784234 4.210847 3.836060 1.772609 0.000000 4.956028 4.954777 4.647488 3.372331 3.372250 2.185553 2.185510 1.093810 4.261336 4.260664 4.158157 4.158491 2.669937 2.409369 2.409470 2.669889 0.000000 3.825689 3.823362 3.246002 2.830614 2.830198 2.163459 2.163373 1.096312 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0.87557 0.90372 0.91911 0.93280 0.98827 1.01622 1.04066 1.04164 1.09808 1.11434 1.16214 1.16300 1.21861 1.23588 1.35225 1.40038 1.46574 1.66735 1.68748 22.35796 22.45755 22.51077 22.61444 22.62756 22.67290 22.67867 31.45214 41.53632 41.54391 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 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 -18.76270 -18.76269 -14.06041 -10.02207 -10.02206 -9.92241 -9.92232 -9.90485 -9.90483 -9.90012 -1.00641 -0.98625 -0.90201 -0.79805 -0.69390 -0.68107 -0.61275 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5.317423 3.766967 2.219953 3.415744 1.103648 3.424380 2.237790 2.666823 4.165968 2.774675 4.274429 0.000000 4.024051 5.411062 4.421354 2.191140 3.027217 1.105889 2.832821 2.191702 3.466313 4.318235 2.392720 3.545522 1.784662 0.000000 5.411173 4.024192 4.421507 3.026944 2.191116 2.832682 1.105891 2.191697 4.318273 3.466447 3.544776 2.392950 3.900303 2.790130 0.000000 5.318383 2.839067 3.767620 3.415904 2.219951 3.424415 1.103645 2.237815 4.166689 2.667002 4.274297 2.774547 4.310818 3.900409 1.784671 0.000000 5.054703 5.053893 4.718023 3.432580 3.432527 2.221917 2.221955 1.103642 4.327575 4.327172 4.235102 4.235339 2.738619 2.469195 2.469277 2.738604 0.000000 3.890830 3.889456 3.290014 2.867007 2.866767 2.197604 2.197552 1.107324 3.158224 3.157451 3.924922 3.924772 2.491822 3.094849 3.094818 2.491812 1.782198 0.000000 2.685288 2.685303 1.023601 3.363869 3.363900 4.386196 4.386523 4.465868 2.146941 2.146932 4.036524 4.036228 4.523388 5.373260 5.373484 4.524159 5.530622 3.946625 0.000000 1.6679499 1.5928480 0.9382243 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= 117 117 117 117 117 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 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= 3081 NPrTT= 15813 LenC2= 2997 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.35D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.496200311857 -476.571617055629 -0.075416743772 -476.675264176698 -0.103647121069 -476.079529878556 0.595734298141 -476.718321741464 -0.638791862907 -476.769065346695 -0.050743605231 -476.771173438083 -0.002108091388 -476.771260718513 -0.000087280431 -476.771261880131 -0.000001161618 -476.771302000191 -0.000040120060 -476.771302273408 -0.000000273217 -476.771302225970 0.000000047438 -476.771302282717 -0.000000056747 -476.771302284510 -0.000000001793 -476.771302284554 -0.000000000044 -476.771302284564 -0.000000000010 -476.771302284575 -0.000000000011 -476.771302285 17 4.753934132799e+02 -2.210147146718e+03 7.096874938938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25697153. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28512796e-03 -8.36789856e-01 -3.19224037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043474894 0.019767794 0.012953301 -0.043417182 0.020179404 0.012986649 0.000148443 0.026807587 0.015618298 -0.000822947 -0.000770215 -0.011169383 0.000772132 -0.000779009 -0.011051351 0.011421809 -0.010957674 0.002613678 -0.011554708 -0.010733120 0.002605259 0.000024522 -0.004718638 0.007091714 -0.003933598 -0.020701095 -0.015143562 0.003901377 -0.020820416 -0.015243259 0.004840137 0.001110078 -0.003654153 -0.004851943 0.001159910 -0.003736160 0.007112357 0.002209438 -0.000454984 0.002518852 -0.004130055 -0.003830508 -0.002569653 -0.004157948 -0.003876595 -0.007091344 0.002261524 -0.000471688 -0.000026890 -0.005291152 0.003718996 0.000002029 0.002615558 0.006855895 0.000051712 0.006948029 0.004187852 0.043474894 0.012202928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.781978418916 -476.782179317387 -0.000200898470 -476.782177235526 0.000002081861 -476.782181231188 -0.000003995662 -476.782181926938 -0.000000695750 -476.782164747230 0.000017179707 -476.782164984531 -0.000000237301 -476.782164964777 0.000000019754 -476.782165020490 -0.000000055712 -476.782165021052 -0.000000000562 -476.782165021091 -0.000000000040 -476.782165021127 -0.000000000036 -476.782165021125 0.000000000002 -476.782165021 13 4.745369935471e+02 -2.186543448824e+03 6.984610769727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25695795. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 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 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 -18.767081 -18.767080 -14.060630 -10.028632 -10.028615 -9.934481 -9.934414 -9.913928 -9.913917 -9.908886 -0.987063 -0.969695 -0.880954 -0.785080 -0.685575 -0.676990 -0.602797 -0.575979 -0.539363 -0.517646 -0.470574 -0.460963 -0.418724 -0.404994 -0.395965 -0.388719 -0.379554 -0.363050 -0.336444 -0.333615 -0.316386 -0.315908 -0.306902 -0.301329 -0.260845 -0.241497 -0.217704 -0.077360 -0.031344 0.053518 0.077611 0.085535 0.088530 0.107336 0.112970 0.114626 0.122673 0.134055 0.153769 0.162964 0.169253 0.180410 0.202487 0.206055 0.207994 0.239391 0.252032 0.262689 0.264123 0.281332 0.286010 0.304620 0.324997 0.328082 0.346950 0.369830 0.375323 0.393815 0.401400 0.410514 0.423418 0.438383 0.440029 0.442531 0.466817 0.471280 0.487326 0.519663 0.532458 0.557830 0.600725 0.627576 0.671049 0.689372 0.742147 0.780430 0.783529 0.785727 0.826677 0.868350 0.894704 0.916855 0.927815 0.982503 1.010491 1.034943 1.036447 1.079291 1.105280 1.146237 1.149534 1.196247 1.222430 1.336149 1.393563 1.452398 1.656808 1.683541 22.343624 22.443778 22.501084 22.607242 22.621523 22.647304 22.655168 31.444656 41.524873 41.537209 29.117161 29.117132 22.043368 15.956317 15.958137 15.957505 15.955817 15.957515 15.958417 15.958271 2.405323 2.658646 2.215179 1.402302 1.459297 1.554050 1.913931 1.396991 1.490600 1.390737 0.976523 1.291694 1.320266 1.859793 1.404346 1.607334 2.075533 1.691954 1.520787 1.419908 1.318225 1.333152 1.567348 1.153016 2.173051 2.274583 2.414289 2.217717 2.086538 1.447552 1.159721 1.227206 1.394521 1.127812 1.132655 1.375774 1.362572 1.181179 2.090440 1.117020 1.461693 1.750110 1.450379 1.392962 1.237095 1.629562 1.465603 1.910665 1.871399 1.659397 1.501114 1.737981 1.219946 1.705804 1.604959 2.640797 1.748184 1.682596 2.478610 2.081778 1.620137 2.403280 2.107205 1.936549 2.331663 2.231931 2.863214 2.985574 1.891416 1.618220 2.314921 2.108601 2.137712 2.207397 2.358776 2.673942 2.663371 2.705629 3.043231 2.736247 2.983300 2.953167 2.883709 3.054681 3.021303 3.072273 2.786549 2.673846 2.705645 2.803092 2.660133 2.858677 2.732839 2.760524 3.765858 2.939104 5.128016 5.148978 57.411519 57.405838 57.409588 57.410119 57.408596 57.369173 57.374133 80.076116 105.843808 105.844030 4.745369935471D+02 PT311.800S Wed Aug 9 20:30:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.182914 -0.182829 -0.313017 -0.234291 -0.234497 -0.472910 -0.472876 -0.448617 0.092235 0.092199 0.284511 0.284562 0.265600 0.219972 0.219992 0.265616 0.243608 0.223454 0.350203 0.00000 -9.93448 -9.93441 -9.91393 -9.91392 -9.90889 -0.98706 -0.96969 -0.88095 -0.78508 -0.68558 -0.67699 -0.60280 -0.57598 -0.53936 -0.51765 -0.47057 -0.46096 -0.41872 -0.40499 -0.39597 -0.38872 -0.37955 -0.36305 -0.33644 -0.33362 -0.31639 -0.31591 -0.30690 -0.30133 -0.26084 -0.24150 -0.21770 -0.07736 -0.03134 0.05352 0.07761 0.08553 0.08853 0.10734 0.11297 0.11463 0.12267 0.13405 0.15377 0.16296 0.16925 0.18041 0.20249 0.20605 0.20799 0.23939 0.25203 0.26269 0.26412 0.28133 0.28601 0.30462 0.32500 0.32808 0.34695 0.36983 0.37532 0.39382 0.40140 0.41051 0.42342 0.43838 0.44003 0.44253 0.46682 0.47128 0.48733 0.51966 0.53246 0.55783 0.60073 0.62758 0.67105 0.68937 0.74215 0.78043 0.78353 0.78573 0.82668 0.86835 0.89470 0.91685 0.92782 0.98250 1.01049 1.03494 1.03645 1.07929 1.10528 1.14624 1.14953 1.19625 1.22243 1.33615 1.39356 1.45240 1.65681 1.68354 22.34362 22.44378 22.50108 22.60724 22.62152 22.64730 22.65517 31.44466 41.52487 41.53721 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 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 -18.76708 -18.76708 -14.06063 -10.02863 -10.02861 -9.93448 -9.93441 -9.91393 -9.91392 -9.90889 -0.98706 -0.96969 -0.88095 -0.78508 -0.68558 -0.67699 -0.60280 -0.57598 -0.53936 -0.51765 -0.47057 -0.46096 -0.41872 -0.40499 -0.39597 -0.38872 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13254 0.85914 0.97855 0.84973 1.08240 1.21219 1.07780 0.24482 0.39563 0.36877 1.13254 0.85914 0.97855 0.84973 1.08392 1.21060 1.07787 0.24617 0.39425 0.36880 1.15924 0.83100 0.83900 0.69901 0.98480 1.03090 1.09032 0.04932 0.27236 0.40260 1.17431 0.81408 0.72580 0.60091 0.86233 0.86119 0.91007 0.02085 0.06449 0.18477 1.17431 0.81408 0.72580 0.60092 0.86246 0.86102 0.91010 0.02098 0.06431 0.18488 1.17432 0.81423 0.72611 0.64390 0.90722 0.85740 0.88542 0.16408 0.12263 0.15813 1.17432 0.81423 0.72610 0.64391 0.90712 0.85755 0.88539 0.16376 0.12305 0.15802 1.17431 0.81428 0.72509 0.62270 0.83548 0.92513 0.89298 0.05779 0.26683 0.12187 1.17462 0.81404 0.79786 0.25433 0.84247 0.85682 0.75990 0.05428 0.16086 0.16399 1.17462 0.81404 0.79786 0.25435 0.84194 0.85733 0.75992 0.05463 0.16047 0.16398 0.51206 0.21525 0.51205 0.21524 0.51171 0.23069 0.51407 0.26916 0.51407 0.26918 0.51171 0.23067 0.51425 0.24919 0.51377 0.26432 0.48238 0.16917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.201585 -0.201583 -0.358565 -0.218815 -0.218871 -0.453447 -0.453451 -0.436452 0.120834 0.120862 0.272693 0.272707 0.257599 0.216770 0.216758 0.257625 0.236561 0.221910 0.348452 0.00000 -4.61431222e-03 -9.71538968e-01 -3.87209182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0117 -2.4694 -0.9842 2.6583 -76.0531 -55.2219 -54.9454 0.0980 0.0027 1.1074 -13.9797 6.8516 7.1281 0.0980 0.0027 1.1074 -0.3626 17.9255 -4.7679 0.3256 -25.2917 -7.0920 0.0297 5.9793 3.9691 0.0499 -840.4064 -685.9173 -169.5928 -0.0430 -0.2119 0.6794 17.1686 -0.0326 3.6197 -279.7133 -143.6943 -144.9785 -9.6951 0.1493 -0.0253 0 -476.782165 4.352E-9 4.13E-4 -10.3935515,5.0939945,5.299557,0.0728757,0.0019996,0.8233605 C01 [X(C7H9N1O2)] -0.0046143 -0.971539 -0.3872092 @ -0.000404871 -0.000044892 -0.000631737 0.000405402 -0.000047806 -0.000631435 -0.000000791 0.000173581 -0.000735760 -0.000185460 0.000742885 -0.000633065 0.000193283 0.000748526 -0.000634814 0.000294529 -0.000025819 0.000339061 -0.000295765 -0.000026308 0.000333377 0.000000694 0.000010639 -0.000245922 0.000084621 -0.000491698 0.001560732 -0.000085045 -0.000487872 0.001553803 -0.000090925 -0.000239405 0.000026246 0.000089172 -0.000241435 0.000028220 -0.000120258 -0.000083676 -0.000061267 -0.000060151 0.000063038 -0.000034178 0.000058613 0.000064443 -0.000033170 0.000119054 -0.000083056 -0.000060287 -0.000001120 0.000090555 -0.000010261 -0.000001505 -0.000067708 -0.000034044 0.000000524 -0.000053992 -0.000095498 130.0804 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110709 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2298.inp" -scrdir="/scratch/" chk=000110709-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 000110709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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| 0.001564 0.000413 0.014086 0.003413 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.634153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.7632095922 118 276 118 37 37 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 0 130.0804 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.690335 0.000000 2.362688 2.362691 0.000000 2.510715 3.692781 2.380248 0.000000 3.692811 2.510731 2.380276 1.563430 0.000000 3.188619 4.647316 3.479436 1.561160 2.499657 0.000000 4.647867 3.188369 3.479715 2.499671 1.561116 2.437696 0.000000 4.113198 4.112367 3.624161 2.456258 2.456154 1.551239 1.551253 0.000000 1.253028 3.566231 1.413074 1.538467 2.466357 2.573511 3.523936 3.280425 0.000000 3.566224 1.253028 1.413062 2.466337 1.538504 3.523555 2.573493 3.279970 2.376781 0.000000 2.834332 4.420200 3.109784 1.103627 2.247702 2.217678 3.300817 3.381536 2.148420 3.231952 0.000000 4.419781 2.834493 3.109515 2.247679 1.103639 3.301102 2.217728 3.381649 3.231619 2.148415 2.452367 0.000000 2.839283 5.317423 3.766967 2.219953 3.415744 1.103648 3.424380 2.237791 2.666822 4.165967 2.774674 4.274429 0.000000 4.024051 5.411063 4.421355 2.191140 3.027218 1.105888 2.832821 2.191702 3.466314 4.318235 2.392720 3.545522 1.784662 0.000000 5.411173 4.024192 4.421507 3.026943 2.191116 2.832681 1.105892 2.191697 4.318273 3.466447 3.544776 2.392950 3.900303 2.790130 0.000000 5.318383 2.839067 3.767621 3.415903 2.219952 3.424415 1.103644 2.237814 4.166689 2.667002 4.274296 2.774548 4.310818 3.900409 1.784671 0.000000 5.054702 5.053892 4.718022 3.432579 3.432527 2.221916 2.221955 1.103641 4.327574 4.327171 4.235101 4.235339 2.738619 2.469195 2.469277 2.738603 0.000000 3.890830 3.889456 3.290015 2.867007 2.866767 2.197604 2.197551 1.107324 3.158224 3.157450 3.924922 3.924772 2.491822 3.094848 3.094818 2.491811 1.782197 0.000000 2.685288 2.685303 1.023601 3.363869 3.363900 4.386196 4.386523 4.465868 2.146941 2.146932 4.036524 4.036228 4.523388 5.373260 5.373484 4.524159 5.530622 3.946625 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s3s4;s2s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.6679499 1.5928480 0.9382243 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= 3081 NPrTT= 15813 LenC2= 2997 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.35D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.513011351395 -476.575213229943 -0.062201878548 -476.680739865475 -0.105526635532 -476.049439224494 0.631300640980 -476.729909618765 -0.680470394271 -476.774439388400 -0.044529769635 -476.781618679613 -0.007179291214 -476.782180534113 -0.000561854500 -476.782189206634 -0.000008672521 -476.782149351134 0.000039855499 -476.782149536751 -0.000000185617 -476.782149442405 0.000000094347 -476.782149622072 -0.000000179668 -476.782149624296 -0.000000002224 -476.782149624368 -0.000000000072 -476.782149624381 -0.000000000013 -476.782149624386 -0.000000000005 -476.782149624 17 4.745370764385e+02 -2.186543551131e+03 6.984611154761e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25695991. IVT= 62208 IEndB= 62208 NGot= 2818572288 MDV= 2793859350 LenX= 2793859350 LenY= 2793844985 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= 7021 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25693318. 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= 7021 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= 4.99D-15 1.67D-09 XBig12= 1.78D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 9.61D+01 2.14D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.85D-01 7.11D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 2.49D-04 2.64D-03. 37 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 1.78D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.48D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 3.62D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.911 0.180 97.342 4.109 -0.048 61.604 125.304 0.900 203.509 12.497 -0.151 102.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.300S Wed Aug 9 20:31:53 2017 -18.76708 -18.76708 -14.06063 -10.02863 -10.02861 -9.93448 -9.93441 -9.91393 -9.91392 -9.90889 -0.98706 -0.96969 -0.88095 -0.78508 -0.68557 -0.67699 -0.60280 -0.57598 -0.53936 -0.51765 -0.47057 -0.46096 -0.41872 -0.40499 -0.39596 -0.38872 -0.37955 -0.36305 -0.33644 -0.33362 -0.31639 -0.31591 -0.30690 -0.30133 -0.26084 -0.24150 -0.21770 -0.07736 -0.03134 0.05352 0.07762 0.08554 0.08853 0.10735 0.11297 0.11463 0.12267 0.13406 0.15377 0.16297 0.16925 0.18041 0.20249 0.20605 0.20800 0.23939 0.25204 0.26270 0.26412 0.28133 0.28602 0.30463 0.32499 0.32808 0.34695 0.36983 0.37534 0.39382 0.40140 0.41053 0.42342 0.43840 0.44003 0.44253 0.46682 0.47128 0.48733 0.51967 0.53246 0.55783 0.60073 0.62758 0.67106 0.68937 0.74215 0.78043 0.78353 0.78574 0.82668 0.86835 0.89470 0.91686 0.92782 0.98250 1.01049 1.03495 1.03645 1.07929 1.10528 1.14624 1.14955 1.19625 1.22243 1.33615 1.39357 1.45240 1.65681 1.68354 22.34363 22.44378 22.50109 22.60725 22.62153 22.64731 22.65517 31.44466 41.52487 41.53721 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 N C C C C C C C H H H H H H H H H -0.201584 -0.201587 -0.358595 -0.218790 -0.218754 -0.453507 -0.453468 -0.436450 0.120840 0.120854 0.272679 0.272671 0.257608 0.216785 0.216752 0.257617 0.236564 0.221909 0.348454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.201584 -0.201587 -0.010141 0.053889 0.053917 0.020886 0.020902 0.022023 0.120840 0.120854 0.00000 9.77140892e-01 -1.11577956e-02 3.72656979e-01 8.19110546e+01 1.79794704e-01 9.73422693e+01 4.10934558e+00 -4.76862121e-02 6.16042038e+01 -16.3099 -6.2249 0.0001 0.0003 0.0004 16.0810 60.6247 144.7377 168.7857 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 60.4873 144.7372 168.7180 241.5149 300.3653 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