Gaussian 09 GINC-KIMIK2033 CBGUSER 000253308 EM64L-G09RevD.01 15-Feb-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 126.0917 0 1 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26370.inp" -scrdir="/scratch/" chk=000253308.chk nprocshared=4 mem=7GB #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 000253308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 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 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 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 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 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 4 10 3 5 4 6 11 12 7 9 8 13 8 14 15 16 17 18 19 20 21 1.4497 1.4388 1.3653 1.3619 1.5086 1.4032 1.107 1.107 1.4122 1.4937 1.398 1.0907 1.3945 1.0855 1.0901 1.1028 1.0988 1.0988 1.0939 1.0939 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 4 1 1 1 3 3 11 2 2 7 3 3 8 5 5 8 6 6 7 5 5 5 16 16 17 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 4 6 6 3 11 12 11 12 12 7 9 9 8 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 112.9083 118.2558 114.5938 122.7567 122.6496 105.7988 109.3785 109.3793 111.2572 111.2502 109.6844 122.02 116.9698 121.0102 118.3863 119.7836 121.8301 118.8377 120.2547 120.9075 119.7435 120.0166 120.2399 111.8895 111.2799 111.2788 107.1434 107.1438 107.8755 110.7411 110.7399 102.3861 111.3252 110.6626 110.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 5 5 3 3 2 2 2 6 6 6 2 2 4 4 2 2 9 9 2 2 2 7 7 7 3 3 13 13 5 5 14 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 10 10 10 3 3 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 3 11 12 19 20 21 4 6 7 9 1 11 12 1 11 12 8 13 8 13 8 14 8 14 16 17 18 16 17 18 7 15 7 15 6 15 6 15 -179.9893 60.0809 -60.0672 61.9942 -62.0067 179.9943 -179.9958 0.0013 -0.0005 179.9997 -179.9903 -61.2996 61.3216 0.0126 118.7034 -118.6754 -0.0019 179.9956 179.9949 -0.0076 0.0004 -179.9986 -179.9998 0.0012 0.0029 119.8308 -119.8248 -179.9969 -60.169 60.1754 0.0018 -179.9999 -179.9957 0.0026 -0.0011 -179.9994 179.9979 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 3403 NPrTT= 17263 LenC2= 3234 LenP2D= 11462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.47D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00850 0.01034 0.01178 0.01447 0.01496 0.02008 0.02054 0.02081 0.02097 0.02139 0.02158 0.06340 0.07207 0.07375 0.07550 0.09892 0.10499 0.11205 0.13869 0.15185 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16061 0.16360 0.22037 0.23034 0.23613 0.24673 0.24947 0.25000 0.27436 0.32425 0.32819 0.32916 0.33331 0.33488 0.33815 0.33853 0.33968 0.34337 0.34363 0.34801 0.34979 0.35324 0.38620 0.40713 0.42102 0.43726 0.44596 0.46032 0.51489 0.52025 RFO step: Lambda=-2.10959699D-05 EMin= 6.52105041D-03 1 2 3 0.00203530 0.00000420 0.00000000 0.00000304 0.00000104 0.00000104 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 A33 A34 A35 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 2.76465 2.75919 2.58847 2.58380 2.86385 2.66853 2.10263 2.10262 2.68851 2.86290 2.67383 2.06394 2.66678 2.07058 2.07119 2.08138 2.09131 2.09130 2.10039 2.10035 2.08164 1.95518 2.07247 1.99836 2.14914 2.13569 1.90466 1.93442 1.93426 1.90635 1.90617 1.87754 2.12134 2.04425 2.11759 2.05959 2.08461 2.13898 2.08033 2.09129 2.11157 2.08350 2.09823 2.10145 1.91591 1.94420 1.94437 1.89351 1.89362 1.87052 1.94845 1.94858 1.85474 1.89812 1.90648 1.90654 -3.13913 1.04398 -1.03937 1.06500 -1.06386 -3.14109 -3.14107 -0.00009 -0.00001 -3.14141 3.14023 -1.02572 1.02331 -0.00075 2.11648 -2.11768 0.00030 -3.14104 3.14123 -0.00011 -0.00010 3.14149 3.14129 -0.00030 -0.00026 2.09737 -2.09814 3.14152 -1.04403 1.04365 -0.00040 3.14150 3.14093 -0.00036 0.00031 -3.14158 -3.14128 0.00000 -0.00065 -0.00029 -0.00012 0.00005 0.00070 -0.00037 -0.00002 -0.00002 -0.00089 0.00023 -0.00037 -0.00020 -0.00062 -0.00023 -0.00024 -0.00018 -0.00027 -0.00027 -0.00026 -0.00026 -0.00013 0.00012 -0.00002 0.00051 -0.00026 -0.00025 0.00062 -0.00028 -0.00027 0.00006 0.00005 -0.00018 0.00005 -0.00027 0.00022 0.00009 -0.00022 0.00013 0.00004 -0.00006 0.00002 0.00010 0.00005 -0.00015 -0.00041 -0.00017 -0.00017 0.00036 0.00036 0.00008 -0.00030 -0.00030 0.00012 0.00004 0.00023 0.00023 0.00001 -0.00028 0.00030 -0.00018 0.00020 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00000 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00013 0.00011 0.00006 0.00019 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 0.00002 0.00046 0.00017 0.00006 -0.00017 0.00011 0.00048 -0.00013 -0.00014 -0.00010 -0.00010 -0.00003 -0.00008 0.00013 -0.00005 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00004 0.00009 -0.00006 -0.00003 0.00013 0.00008 0.00008 -0.00015 -0.00015 0.00000 -0.00002 -0.00002 0.00025 0.00000 -0.00011 -0.00011 -0.00002 -0.00013 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00006 0.00001 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00220 -0.00104 -0.00045 -0.00003 0.00169 -0.00077 0.00005 0.00003 -0.00193 0.00077 -0.00082 -0.00044 -0.00140 -0.00057 -0.00066 -0.00055 -0.00076 -0.00077 -0.00054 -0.00055 -0.00041 -0.00073 -0.00032 0.00178 -0.00043 -0.00135 0.00206 -0.00105 -0.00093 0.00138 0.00135 -0.00279 0.00038 -0.00139 0.00101 0.00030 -0.00126 0.00095 0.00006 -0.00022 0.00016 0.00001 0.00066 -0.00067 -0.00257 -0.00142 -0.00141 0.00289 0.00290 -0.00008 -0.00200 -0.00203 0.00060 -0.00063 0.00214 0.00214 0.00082 -0.00156 0.00324 -0.00130 0.00239 0.00056 -0.00001 -0.00004 -0.00004 0.00007 -0.00079 0.00004 -0.00176 -0.00077 0.00006 -0.00174 0.00008 0.00014 0.00006 0.00011 0.00006 0.00002 -0.00005 -0.00009 -0.00025 0.00075 -0.00127 -0.00014 0.00085 -0.00116 -0.00005 -0.00005 -0.00011 -0.00011 -0.00002 -0.00001 0.00002 0.00003 -0.00199 -0.00091 -0.00035 0.00003 0.00188 -0.00077 0.00001 -0.00001 -0.00196 0.00074 -0.00081 -0.00049 -0.00138 -0.00059 -0.00066 -0.00054 -0.00077 -0.00078 -0.00062 -0.00063 -0.00039 -0.00027 -0.00015 0.00184 -0.00060 -0.00124 0.00253 -0.00119 -0.00107 0.00128 0.00126 -0.00282 0.00029 -0.00126 0.00096 0.00033 -0.00125 0.00092 0.00003 -0.00022 0.00019 0.00010 0.00060 -0.00070 -0.00244 -0.00135 -0.00134 0.00273 0.00274 -0.00008 -0.00202 -0.00205 0.00085 -0.00063 0.00203 0.00204 0.00080 -0.00168 0.00331 -0.00132 0.00240 0.00055 -0.00001 -0.00004 -0.00004 0.00008 -0.00078 0.00013 -0.00182 -0.00075 0.00015 -0.00179 0.00008 0.00014 0.00005 0.00011 0.00006 0.00002 -0.00005 -0.00009 -0.00025 0.00069 -0.00121 -0.00014 0.00080 -0.00110 -0.00005 -0.00005 -0.00011 -0.00011 -0.00002 -0.00002 0.00002 0.00002 2.76266 2.75828 2.58812 2.58383 2.86573 2.66776 2.10264 2.10261 2.68655 2.86364 2.67302 2.06345 2.66540 2.06999 2.07053 2.08083 2.09054 2.09052 2.09977 2.09972 2.08125 1.95491 2.07232 2.00021 2.14853 2.13444 1.90720 1.93323 1.93319 1.90763 1.90742 1.87472 2.12164 2.04299 2.11855 2.05992 2.08336 2.13990 2.08036 2.09107 2.11176 2.08360 2.09883 2.10075 1.91347 1.94285 1.94303 1.89624 1.89636 1.87044 1.94643 1.94653 1.85559 1.89748 1.90851 1.90858 -3.13833 1.04230 -1.03606 1.06369 -1.06146 -3.14055 -3.14108 -0.00012 -0.00005 -3.14134 3.13946 -1.02559 1.02149 -0.00151 2.11664 -2.11947 0.00038 -3.14090 3.14129 0.00001 -0.00004 3.14152 3.14123 -0.00039 -0.00051 2.09806 -2.09935 3.14138 -1.04323 1.04255 -0.00045 3.14144 3.14082 -0.00047 0.00030 3.14159 -3.14126 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000891 0.000238 0.006542 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069465e-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 R21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 4 10 3 5 4 6 11 12 7 9 8 13 8 14 15 16 17 18 19 20 21 1.463 1.4601 1.3698 1.3673 1.5155 1.4121 1.1127 1.1127 1.4227 1.515 1.4149 1.0922 1.4112 1.0957 1.096 1.1014 1.1067 1.1067 1.1115 1.1115 1.1016 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 4 3 2 2 4 1 1 1 3 3 11 2 2 7 3 3 8 5 5 8 6 6 7 5 5 5 16 16 17 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 4 6 6 3 11 12 11 12 12 7 9 9 8 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 112.0236 118.7435 114.4979 123.1364 122.3658 109.1291 110.8343 110.8251 109.2256 109.2153 107.5752 121.5441 117.1268 121.3291 118.006 119.4393 122.5547 119.1942 119.8219 120.9839 119.3758 120.2199 120.4043 109.7735 111.3944 111.4043 108.4901 108.4964 107.1729 111.6382 111.6454 106.2686 108.7541 109.2333 109.2368 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 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 10 10 10 4 4 4 5 5 3 3 2 2 2 6 6 6 2 2 4 4 2 2 9 9 2 2 2 7 7 7 3 3 13 13 5 5 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 10 10 10 3 3 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 3 11 12 19 20 21 4 6 7 9 1 11 12 1 11 12 8 13 8 13 8 14 8 14 16 17 18 16 17 18 7 15 7 15 6 15 6 -179.8587 59.8159 -59.5518 61.0202 -60.9548 -179.9714 -179.9701 -0.005 -0.0007 -179.9896 179.9222 -58.7692 58.6312 -0.0432 121.2654 -121.3341 0.0169 -179.9684 179.9793 -0.0061 -0.0059 179.9943 179.9826 -0.0172 -0.015 120.1703 -120.2146 179.9961 -59.8186 59.7965 -0.023 179.9945 179.9619 -0.0206 0.0179 180.0004 -179.9823 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.613768 0.000000 2.359773 1.365334 0.000000 1.449735 2.419603 1.508604 0.000000 4.700112 1.361908 2.340833 3.683831 0.000000 2.668885 2.430286 1.403194 2.555177 2.769372 0.000000 4.914079 2.426660 2.757052 4.263543 1.412216 2.415281 0.000000 4.066862 2.807751 2.405936 3.815084 2.416388 1.397992 1.394549 0.000000 6.026740 2.435344 3.692322 4.848453 1.493650 4.262599 2.529582 3.795564 0.000000 1.438850 4.808977 3.683841 2.407481 6.005835 4.106830 6.330154 5.504590 7.244086 0.000000 2.095770 2.741693 2.170794 1.107020 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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 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 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 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 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|20 H 1S|2S|21 H 1S|2S 1.13234 0.85943 0.94239 0.89672 0.96520 1.13777 1.32856 0.16837 0.37835 0.47650 1.15974 0.83031 0.88639 0.74620 0.94222 1.10727 0.88537 -0.11398 0.29717 0.29142 1.17442 0.81399 0.77089 0.39535 0.89188 0.88850 0.78110 -0.08786 0.12369 0.20586 1.17439 0.81408 0.74808 0.63324 0.83409 0.82375 0.94823 0.05401 0.10581 0.19199 1.17443 0.81406 0.77235 0.34005 0.87810 0.90504 0.77349 -0.04866 0.05101 0.18684 1.17434 0.81405 0.75265 0.53437 0.94468 0.90745 0.78307 0.07132 0.13330 0.21128 1.17434 0.81410 0.75279 0.51117 0.94344 0.89755 0.79648 0.18170 0.02974 0.21510 1.17441 0.81411 0.75971 0.48865 0.92973 0.91952 0.76436 -0.05475 0.14824 0.22414 1.17417 0.81429 0.72607 0.71344 0.91401 0.91181 0.92385 0.20034 0.21072 0.21127 1.17433 0.81430 0.75269 0.64407 0.72437 0.96665 0.96124 0.05773 0.20385 0.19152 0.51288 0.26991 0.51287 0.26995 0.50985 0.20112 0.51897 0.23985 0.51841 0.24477 0.50694 0.24058 0.51023 0.26175 0.51023 0.26175 0.51902 0.27577 0.51901 0.27577 0.51571 0.25299 0.3515 -0.3768 -0.1280 0.5310 -45.1732 -59.2822 -61.0772 2.6317 2.0350 1.1010 10.0044 -4.1047 -5.8997 2.6317 2.0350 1.1010 11.7688 -14.4892 4.3874 -5.8293 4.0644 3.0605 -0.9831 -1.2418 -7.2054 -2.2144 -1706.8054 -434.3195 -141.5541 91.0573 -6.6403 97.9499 -55.1225 -15.0129 -69.4095 -378.7774 -339.8301 -96.3028 -16.6375 -4.7683 34.0571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671267 0.000000 2.426959 1.369758 0.000000 1.462988 2.427853 1.515485 0.000000 4.782157 1.367289 2.355205 3.701090 0.000000 2.757361 2.446428 1.412126 2.565548 2.799237 0.000000 5.012579 2.434928 2.770307 4.283396 1.422698 2.439765 0.000000 4.172264 2.827131 2.423335 3.838839 2.444209 1.414928 1.411199 0.000000 6.116416 2.460412 3.725561 4.880194 1.514982 4.313649 2.561369 3.844947 0.000000 1.460099 4.844818 3.747519 2.423685 6.070809 4.217299 6.431796 5.632127 7.302056 0.000000 2.129852 2.702084 2.155278 1.112664 3.999358 3.284089 4.744720 4.456144 5.002362 2.699654 0.000000 2.129732 2.700922 2.155141 1.112657 3.998171 3.284357 4.743982 4.456073 5.000875 2.697435 1.795461 0.000000 2.364771 3.417576 2.168657 2.779736 3.890074 1.092190 3.447655 2.204096 5.403664 3.758695 3.549869 3.550496 0.000000 6.087420 3.416843 3.865550 5.377583 2.185197 3.441582 1.095702 2.187250 2.776643 7.516235 5.810230 5.809367 4.372915 0.000000 4.821884 3.923156 3.424627 4.741057 3.443683 2.182749 2.181362 1.096027 4.738634 6.264564 5.388687 5.388818 2.554430 2.529969 0.000000 6.120960 2.517498 3.886417 4.752422 2.153437 4.778805 3.460228 4.597623 1.101418 7.150050 4.731328 4.729602 5.833502 3.836375 5.582461 0.000000 6.765561 3.203944 4.385951 5.576401 2.177864 4.838635 2.889067 4.214513 1.106675 7.972706 5.566232 5.845092 5.915052 2.841684 4.995180 1.791921 0.000000 6.765399 3.204305 4.386364 5.576669 2.177983 4.838927 2.889073 4.214738 1.106668 7.971769 5.846831 5.565201 5.915228 2.841375 4.995338 1.791986 1.781195 0.000000 2.136379 5.059911 4.108399 2.720001 6.329799 4.734726 6.812154 6.121220 7.463410 1.111478 3.098052 2.517119 4.385901 7.897057 6.811481 7.217322 8.242765 8.043951 0.000000 2.136451 5.061492 4.109740 2.719585 6.332185 4.736862 6.815072 6.123996 7.465716 1.111457 2.519102 3.093935 4.387890 7.900313 6.814500 7.219110 8.047650 8.244010 1.806952 0.000000 2.060695 5.703250 4.487501 3.345999 6.842612 4.659196 7.020333 6.049203 8.159564 1.101557 3.686679 3.685386 3.965364 8.075295 6.519171 8.097436 8.804083 8.803171 1.804288 1.804310 0.000000 3.2319716 0.6985280 0.5808135 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3225 LenP2D= 11411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.52D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.652718315171 -440.707378375795 -0.054660060624 -440.802972232063 -0.095593856268 -440.809436045393 -0.006463813330 -440.815243826464 -0.005807781071 -440.815869739154 -0.000625912690 -440.815902817210 -0.000033078055 -440.815904378326 -0.000001561117 -440.815914696789 -0.000010318463 -440.815914834726 -0.000000137937 -440.815914827409 0.000000007316 -440.815914895610 -0.000000068200 -440.815914897610 -0.000000002000 -440.815914897688 -0.000000000078 -440.815914897685 0.000000000003 -440.815914897699 -0.000000000013 -440.815914898 16 4.390098583440e+02 -2.029201067341e+03 6.484176518060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201993. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38304565e-01 -1.48240040e-01 -5.03407420e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005163209 -0.005885281 -0.002652183 0.001248560 0.001748238 0.000799454 -0.002194169 0.010225953 0.003868244 0.001807774 -0.009547735 -0.003678920 0.002898418 0.002320992 0.001123884 0.012058484 -0.004895712 -0.001215396 -0.003987449 0.003237162 0.001061077 -0.003087039 -0.009756576 -0.004097536 -0.005623345 0.011611454 0.004278889 -0.002088564 -0.013502209 -0.005489471 -0.002847085 0.005069578 0.000907513 -0.002926215 0.004427389 0.002486182 0.001041847 0.000760049 0.000395869 -0.006513152 -0.000737912 -0.000672957 -0.000810328 -0.003533654 -0.001452012 0.003169794 -0.002194729 -0.000688069 -0.004192682 -0.000000745 -0.003485937 -0.004535983 -0.002213087 0.002066081 0.005836377 0.003416840 0.009024488 0.006595464 0.008421694 -0.003554511 0.009312503 0.001028292 0.000975312 0.013502209 0.005023153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.819867998098 -440.820054969066 -0.000186970967 -440.820031093641 0.000023875424 -440.820063671912 -0.000032578271 -440.820064781432 -0.000001109521 -440.820080468421 -0.000015686989 -440.820080621576 -0.000000153154 -440.820080632540 -0.000000010964 -440.820080670177 -0.000000037638 -440.820080673459 -0.000000003282 -440.820080673607 -0.000000000148 -440.820080673622 -0.000000000015 -440.820080674 12 4.386224775637e+02 -2.018584121761e+03 6.433284223547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201175. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.764914 -13.988400 -9.944055 -9.941760 -9.939080 -9.937832 -9.917074 -9.907099 -9.902498 -9.886235 -0.934930 -0.859744 -0.722322 -0.718102 -0.658343 -0.621728 -0.593468 -0.547053 -0.528167 -0.452392 -0.442289 -0.420156 -0.415781 -0.405806 -0.380543 -0.379941 -0.364099 -0.354683 -0.350309 -0.325607 -0.319172 -0.309762 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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 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 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 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|20 H 1S|2S|21 H 1S|2S 1.13238 0.85941 0.94437 0.90640 0.94971 1.13538 1.32748 0.17302 0.38417 0.47585 1.15974 0.83033 0.88513 0.75008 0.94129 1.10384 0.88644 -0.10622 0.29481 0.29432 1.17444 0.81401 0.77012 0.39914 0.88993 0.88411 0.77829 -0.08778 0.11683 0.20661 1.17440 0.81409 0.74531 0.64203 0.82330 0.82722 0.94674 0.04472 0.11488 0.19169 1.17446 0.81408 0.77145 0.35795 0.87091 0.89900 0.76961 -0.03917 0.04804 0.18737 1.17436 0.81407 0.75238 0.54403 0.93685 0.90385 0.78075 0.07188 0.13697 0.21605 1.17438 0.81412 0.75222 0.52427 0.93627 0.89078 0.79211 0.17823 0.02554 0.21755 1.17445 0.81413 0.75984 0.50125 0.92067 0.91364 0.75937 -0.04634 0.14421 0.22616 1.17420 0.81431 0.72536 0.72076 0.91021 0.90428 0.91928 0.20146 0.20494 0.21197 1.17437 0.81433 0.74860 0.65758 0.72758 0.95156 0.94938 0.06596 0.20560 0.19560 0.50999 0.27214 0.50998 0.27229 0.50954 0.20672 0.51457 0.25137 0.51535 0.25051 0.50715 0.24185 0.50712 0.26621 0.50713 0.26620 0.51203 0.28411 0.51204 0.28412 0.51387 0.25261 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 N C C C C C C C C H H H H H H H H H H H -0.288165 -0.039750 0.054299 -0.324382 0.146307 -0.331200 -0.305474 -0.167393 -0.786774 -0.490567 0.217872 0.217726 0.283733 0.234055 0.234143 0.251008 0.226672 0.226670 0.203861 0.203841 0.233520 0.00000 9.98900526e-02 -9.37329464e-02 -2.96002693e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2539 -0.2382 -0.0752 0.3562 -44.6589 -59.3791 -61.4205 2.9070 2.2050 1.2355 10.4940 -4.2263 -6.2677 2.9070 2.2050 1.2355 16.1494 -11.4164 5.7047 -6.7373 5.8530 4.1205 -1.2210 -0.2199 -6.8716 -2.4829 -1709.4510 -444.0601 -144.5957 90.9281 -4.7023 100.8128 -56.2328 -16.8312 -71.5094 -391.3598 -351.1864 -98.3062 -17.2447 -4.1156 34.4674 0 -440.8200807 9.816E-9 3.723E-4 7.8019958,-3.1421485,-4.6598473,2.1613103,1.6393987,0.9185814 C01 [X(C8H11N1O1)] 0.0998901 -0.0937329 -0.0296003 @ 0.000128287 0.001019662 0.000405677 -0.000106544 -0.000141581 -0.000057011 -0.000674333 0.000131847 0.000014146 0.000490329 -0.001174920 -0.000427559 -0.000277380 -0.001133139 -0.000459709 -0.000340526 0.000008642 -0.000026045 0.000502977 0.000212615 0.000115504 -0.000001532 0.000345287 0.000140567 -0.000618012 0.001017275 0.000367654 0.000501111 -0.000355657 -0.000105297 0.000204234 0.000052340 0.000181879 0.000214199 0.000177126 -0.000088652 -0.000041399 0.000235489 0.000099516 0.000211731 0.000081646 0.000049182 -0.000037512 0.000240912 0.000095946 0.000256439 -0.000317554 -0.000112195 0.000132319 -0.000320691 0.000145446 0.000159729 -0.000137659 -0.000316059 -0.000278124 0.000079428 -0.000239138 -0.000310982 -0.000093804 0.000198015 -0.000115011 0.000072737 0.000018133 126.0917 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253308 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26700.inp" -scrdir="/scratch/" chk=000253308-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 000253308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 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 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 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 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| 0.001219 0.000383 0.007423 0.002660 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.324195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.8131484602 122 284 122 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 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 0 126.0917 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671266 0.000000 2.426958 1.369758 0.000000 1.462987 2.427853 1.515485 0.000000 4.782157 1.367290 2.355206 3.701090 0.000000 2.757361 2.446428 1.412126 2.565548 2.799237 0.000000 5.012578 2.434928 2.770307 4.283396 1.422698 2.439765 0.000000 4.172263 2.827131 2.423335 3.838838 2.444210 1.414927 1.411200 0.000000 6.116416 2.460412 3.725561 4.880195 1.514982 4.313649 2.561370 3.844948 0.000000 1.460099 4.844818 3.747519 2.423685 6.070809 4.217299 6.431796 5.632127 7.302056 0.000000 2.129852 2.702083 2.155278 1.112664 3.999357 3.284089 4.744720 4.456144 5.002362 2.699654 0.000000 2.129732 2.700922 2.155141 1.112657 3.998171 3.284357 4.743981 4.456072 5.000875 2.697435 1.795461 0.000000 2.364771 3.417576 2.168656 2.779736 3.890074 1.092190 3.447655 2.204096 5.403665 3.758694 3.549869 3.550496 0.000000 6.087420 3.416844 3.865550 5.377583 2.185197 3.441582 1.095702 2.187250 2.776643 7.516235 5.810230 5.809367 4.372915 0.000000 4.821885 3.923156 3.424628 4.741058 3.443683 2.182750 2.181362 1.096028 4.738635 6.264565 5.388688 5.388818 2.554431 2.529969 0.000000 6.120960 2.517499 3.886418 4.752423 2.153438 4.778805 3.460229 4.597624 1.101418 7.150051 4.731328 4.729602 5.833503 3.836376 5.582461 0.000000 6.765560 3.203944 4.385951 5.576401 2.177864 4.838634 2.889067 4.214513 1.106675 7.972705 5.566231 5.845092 5.915051 2.841684 4.995180 1.791921 0.000000 6.765399 3.204305 4.386364 5.576670 2.177983 4.838926 2.889073 4.214738 1.106667 7.971769 5.846831 5.565201 5.915228 2.841375 4.995338 1.791986 1.781195 0.000000 2.136379 5.059911 4.108399 2.720001 6.329799 4.734726 6.812154 6.121220 7.463410 1.111478 3.098053 2.517119 4.385901 7.897056 6.811482 7.217322 8.242765 8.043952 0.000000 2.136451 5.061492 4.109740 2.719585 6.332186 4.736862 6.815072 6.123996 7.465717 1.111456 2.519103 3.093935 4.387890 7.900313 6.814501 7.219111 8.047650 8.244010 1.806951 0.000000 2.060695 5.703250 4.487500 3.345999 6.842612 4.659196 7.020333 6.049202 8.159564 1.101557 3.686680 3.685387 3.965364 8.075295 6.519171 8.097436 8.804082 8.803171 1.804287 1.804309 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:9,10,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.2/rA:21ON2C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s5;s6s7;s5;s1;s4;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2319715 0.6985280 0.5808135 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= 3403 NPrTT= 17263 LenC2= 3225 LenP2D= 11411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.52D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.666539771708 -440.716680599377 -0.050140827669 -440.807168761567 -0.090488162190 -440.813530434929 -0.006361673362 -440.819424064124 -0.005893629195 -440.820005072560 -0.000581008436 -440.820042496043 -0.000037423483 -440.820044248503 -0.000001752460 -440.820062117125 -0.000017868622 -440.820062196224 -0.000000079100 -440.820062193713 0.000000002511 -440.820062245577 -0.000000051864 -440.820062247399 -0.000000001821 -440.820062247511 -0.000000000112 -440.820062247517 -0.000000000006 -440.820062247518 -0.000000000002 -440.820062248 16 4.386226370561e+02 -2.018584449517e+03 6.433286017528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29201379. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29196934. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 1.97D+02 9.11D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 5.84D+01 1.86D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 2.13D-01 6.96D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 5.28D-05 8.68D-04. 38 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 6.31D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 5.63D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 2.85D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.991 -0.810 97.467 0.021 0.010 53.961 213.318 -0.556 192.206 0.071 0.024 82.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544S 2018-02-15T06:02:05.000+01:00 -18.76491 -13.98839 -9.94405 -9.94175 -9.93907 -9.93783 -9.91707 -9.90709 -9.90249 -9.88623 -0.93493 -0.85974 -0.72232 -0.71810 -0.65834 -0.62173 -0.59347 -0.54705 -0.52817 -0.45239 -0.44229 -0.42016 -0.41578 -0.40580 -0.38054 -0.37994 -0.36410 -0.35468 -0.35031 -0.32561 -0.31916 -0.30976 -0.26914 -0.24970 -0.22049 -0.20531 -0.19846 -0.05225 -0.03872 0.04909 0.08435 0.09194 0.10550 0.11298 0.11761 0.13421 0.14462 0.15165 0.16128 0.16972 0.17646 0.18414 0.19503 0.20588 0.20778 0.21588 0.23552 0.23789 0.25842 0.25911 0.26639 0.27573 0.28528 0.30529 0.31498 0.31718 0.33430 0.34757 0.36294 0.36314 0.38065 0.38918 0.40566 0.41167 0.42145 0.43636 0.43637 0.45617 0.48885 0.49862 0.55454 0.59739 0.60535 0.61258 0.66260 0.68707 0.73306 0.76159 0.79606 0.83103 0.84680 0.86332 0.90588 0.91768 0.94169 0.95060 0.97079 1.00283 1.03904 1.05937 1.06769 1.07203 1.11922 1.12795 1.17338 1.20175 1.25536 1.26100 1.34642 1.40286 1.46611 1.71541 22.35217 22.48780 22.52518 22.54037 22.61086 22.63441 22.65655 22.74554 31.55136 41.52035 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 N C C C C C C C C H H H H H H H H H H H -0.288152 -0.039838 0.054450 -0.324377 0.146444 -0.331333 -0.305618 -0.167414 -0.786792 -0.490567 0.217864 0.217725 0.283791 0.234084 0.234153 0.251011 0.226673 0.226666 0.203869 0.203848 0.233513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.288152 -0.039838 0.054450 0.111213 0.146444 -0.047543 -0.071534 0.066738 -0.082442 0.150662 0.00000 -1.10678875e-01 8.59604901e-02 1.52253972e-03 1.30990587e+02 -8.10303462e-01 9.74667350e+01 2.05560812e-02 9.82664936e-03 5.39609481e+01 -0.0008 -0.0006 -0.0006 4.0907 5.9506 11.5917 48.3177 61.1546 80.7509 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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