Gaussian 09 GINC-KIMIK2035 CBGUSER 000242029 EM64L-G09RevD.01 18-Jan-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6259.inp" -scrdir="/scratch/" chk=000242029.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 000242029 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 7 26 7 5 12 17 5 6 7 14 15 16 8 9 10 18 11 19 13 20 13 21 22 23 24 25 1.3734 0.9949 1.2094 1.4935 1.4889 1.0283 1.5475 1.5118 1.5149 1.1286 1.1123 1.1134 1.4035 1.4018 1.3965 1.0917 1.3982 1.0892 1.3991 1.0893 1.398 1.0891 1.1002 1.1032 1.1028 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 7 5 5 12 5 5 5 6 6 7 3 3 3 4 4 15 4 4 8 1 1 2 6 6 10 6 6 11 8 8 13 9 9 13 3 3 3 22 22 23 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 26 12 17 17 6 7 14 7 14 14 4 15 16 15 16 16 8 9 9 2 4 4 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 112.8847 111.8159 109.3094 108.9867 110.2845 110.2122 108.2936 109.8494 110.2331 107.9227 108.2793 113.6941 109.3829 110.0295 108.5079 106.8354 120.5525 119.5699 119.8717 119.8228 109.9637 130.212 119.9435 120.0416 120.0135 119.8966 120.3027 119.8006 120.1922 119.8132 119.9945 120.2271 119.7629 120.0099 115.0409 108.4316 109.6198 108.2988 108.2702 106.8726 119.8689 120.0433 120.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 12 12 12 17 17 17 5 5 5 17 17 17 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 6 6 14 14 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 2 4 4 15 16 4 15 16 22 23 24 22 23 24 3 15 16 3 15 16 3 15 16 8 9 8 9 8 9 1 2 1 2 1 2 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 11 25 11 25 10 25 10 25 -1.2848 179.1152 -165.1482 72.2451 -47.0747 74.0819 -48.5247 -167.8446 -58.1961 -179.594 64.0724 62.7613 -58.6367 -174.9703 167.7517 -67.4372 49.1216 -70.793 54.0181 170.5769 47.0531 171.8642 -71.577 70.8229 -108.2886 -50.8477 130.0408 -169.6472 11.2413 143.6972 -35.8483 -94.589 85.8654 25.6226 -153.923 -179.069 1.3567 0.0398 -179.5344 179.0147 -1.1073 -0.103 179.775 0.0694 -179.8425 179.6438 -0.2681 0.0573 179.9509 -179.8213 0.0723 -0.1153 -179.9907 179.7965 -0.079 0.0518 179.9272 -179.8416 0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5110 LenP2D= 17526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.11D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00379 0.00488 0.00508 0.00611 0.01478 0.01957 0.02041 0.02062 0.02086 0.02098 0.02106 0.02111 0.02114 0.02114 0.02123 0.04011 0.04232 0.04922 0.05167 0.05431 0.06400 0.06734 0.07326 0.09033 0.11672 0.12767 0.15692 0.15906 0.15978 0.16000 0.16000 0.16000 0.16003 0.16027 0.16200 0.17840 0.18807 0.21788 0.21998 0.22073 0.23168 0.23520 0.24115 0.25086 0.25971 0.29322 0.29845 0.30787 0.31376 0.32085 0.32336 0.32489 0.33339 0.33371 0.33507 0.33828 0.34624 0.34896 0.34903 0.34927 0.35010 0.41660 0.41708 0.43152 0.45338 0.45713 0.45892 0.46744 0.48627 0.49513 0.87399 RFO step: Lambda=-7.27138560D-07. 1 2 3 0.00195544 0.00000337 0.00000000 0.00000286 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 A43 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 2.63871 1.88189 2.36983 2.78457 2.78704 1.94395 2.93396 2.89855 2.88269 2.08661 2.10898 2.09064 2.68217 2.67611 2.66880 2.07302 2.67056 2.07222 2.67285 2.07089 2.67170 2.07078 2.11153 2.08725 2.08992 2.07064 1.91029 2.00545 1.92963 1.95525 1.94735 1.92762 1.88883 1.92497 1.90837 1.86437 1.94222 1.97783 1.89303 1.90432 1.87560 1.86654 2.10421 2.10088 2.07750 2.12611 1.94629 2.21074 2.10185 2.09052 2.09077 2.10455 2.08600 2.09263 2.09833 2.09124 2.09362 2.09645 2.09141 2.09532 1.99970 1.90986 1.91376 1.88378 1.87679 1.87582 2.08768 2.09793 2.09757 -0.02411 3.10847 -2.82065 1.30876 -0.76103 1.22838 -0.92539 -2.99518 -1.00514 -3.12312 1.10669 1.21606 -0.90192 -2.95530 3.13820 -0.94981 1.06809 -0.99730 1.19787 -3.06741 1.03787 -3.05015 -1.03224 1.17092 -1.93328 -0.97828 2.20070 -3.02344 0.15555 2.77048 -0.38066 -1.35205 1.78001 0.72018 -2.43095 -3.10440 0.04774 0.00030 -3.13075 3.10174 -0.04507 -0.00303 3.13335 0.00313 -3.13742 3.13418 -0.00638 0.00235 3.14068 -3.13402 0.00432 -0.00383 -3.14152 3.13673 -0.00097 0.00110 3.13880 -3.13723 0.00047 0.00028 0.00009 0.00027 0.00014 0.00020 0.00011 0.00008 -0.00013 0.00018 -0.00003 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00009 -0.00016 0.00005 0.00004 -0.00003 0.00010 -0.00002 -0.00003 0.00003 -0.00005 0.00008 -0.00002 -0.00005 0.00000 -0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00008 0.00002 0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00020 0.00003 0.00006 0.00011 0.00011 0.00008 0.00002 -0.00005 0.00019 -0.00011 0.00002 -0.00010 0.00002 0.00005 0.00004 0.00002 0.00002 0.00004 0.00005 0.00003 0.00006 0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00004 -0.00022 0.00001 -0.00025 -0.00017 -0.00004 0.00005 -0.00010 0.00008 0.00020 -0.00006 0.00002 -0.00024 -0.00004 0.00012 0.00022 0.00007 -0.00010 0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00007 -0.00002 -0.00019 0.00013 0.00008 0.00009 -0.00001 0.00001 0.00000 -0.00025 -0.00041 -0.00137 -0.00128 -0.00141 -0.00085 -0.00077 -0.00089 -0.00012 -0.00023 -0.00021 -0.00051 -0.00062 -0.00060 -0.00173 -0.00178 -0.00148 -0.00200 -0.00205 -0.00175 -0.00176 -0.00181 -0.00151 0.00025 0.00054 0.00049 0.00078 0.00026 0.00055 -0.00288 -0.00305 -0.00319 -0.00336 -0.00303 -0.00320 0.00032 0.00033 0.00003 0.00003 -0.00032 -0.00024 -0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00006 -0.00008 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00003 0.00045 0.00015 0.00016 0.00036 0.00052 0.00023 0.00009 -0.00044 0.00053 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00011 -0.00013 0.00005 0.00000 -0.00041 -0.00072 -0.00016 -0.00018 0.00023 0.00052 -0.00035 0.00011 0.00014 -0.00070 0.00010 -0.00002 -0.00026 0.00028 -0.00046 0.00034 0.00009 0.00006 -0.00014 -0.00022 -0.00003 0.00024 0.00005 0.00002 -0.00008 0.00011 -0.00014 0.00003 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00020 0.00029 0.00003 -0.00012 0.00005 -0.00005 0.00005 0.00000 0.00074 -0.00017 -0.00042 -0.00085 -0.00109 0.00058 0.00015 -0.00009 -0.00112 -0.00099 -0.00110 -0.00213 -0.00199 -0.00211 -0.00063 -0.00039 -0.00009 0.00003 0.00028 0.00058 -0.00072 -0.00048 -0.00018 0.00041 0.00012 -0.00049 -0.00078 0.00021 -0.00008 0.00329 0.00232 0.00401 0.00305 0.00383 0.00287 -0.00022 0.00021 0.00007 0.00050 0.00027 -0.00017 -0.00002 -0.00046 0.00005 0.00002 -0.00037 -0.00041 -0.00015 -0.00009 0.00030 0.00035 -0.00022 -0.00020 -0.00019 -0.00016 0.00027 0.00024 0.00021 0.00019 0.00064 0.00018 0.00022 0.00048 0.00063 0.00030 0.00011 -0.00049 0.00072 -0.00012 0.00006 -0.00007 0.00007 0.00010 0.00003 0.00003 0.00000 0.00006 0.00007 0.00004 0.00006 0.00004 0.00014 -0.00013 0.00003 0.00003 -0.00045 -0.00095 -0.00015 -0.00043 0.00006 0.00047 -0.00030 0.00001 0.00022 -0.00050 0.00003 -0.00001 -0.00050 0.00024 -0.00034 0.00056 0.00016 -0.00004 -0.00012 -0.00023 0.00003 0.00018 0.00003 0.00002 -0.00005 0.00011 -0.00015 0.00004 0.00005 -0.00008 0.00002 -0.00002 -0.00003 0.00005 -0.00012 -0.00022 0.00010 0.00016 -0.00004 0.00014 -0.00005 0.00006 0.00000 0.00049 -0.00058 -0.00178 -0.00213 -0.00250 -0.00027 -0.00062 -0.00098 -0.00125 -0.00121 -0.00131 -0.00265 -0.00261 -0.00271 -0.00237 -0.00217 -0.00156 -0.00197 -0.00178 -0.00117 -0.00248 -0.00229 -0.00168 0.00066 0.00066 0.00000 0.00000 0.00047 0.00047 0.00041 -0.00072 0.00082 -0.00032 0.00080 -0.00033 0.00010 0.00053 0.00010 0.00053 -0.00005 -0.00041 -0.00006 -0.00042 0.00004 0.00000 -0.00039 -0.00043 -0.00012 -0.00009 0.00024 0.00027 -0.00022 -0.00015 -0.00018 -0.00011 0.00026 0.00019 0.00022 0.00016 2.63935 1.88207 2.37005 2.78505 2.78767 1.94426 2.93407 2.89806 2.88341 2.08649 2.10904 2.09058 2.68224 2.67621 2.66884 2.07304 2.67057 2.07228 2.67292 2.07093 2.67176 2.07082 2.11167 2.08713 2.08996 2.07067 1.90984 2.00451 1.92948 1.95483 1.94741 1.92809 1.88853 1.92498 1.90859 1.86387 1.94226 1.97783 1.89253 1.90456 1.87526 1.86711 2.10437 2.10084 2.07738 2.12588 1.94633 2.21092 2.10187 2.09055 2.09072 2.10466 2.08584 2.09267 2.09839 2.09116 2.09364 2.09643 2.09138 2.09537 1.99959 1.90964 1.91385 1.88394 1.87675 1.87596 2.08763 2.09799 2.09757 -0.02362 3.10789 -2.82244 1.30663 -0.76352 1.22811 -0.92601 -2.99616 -1.00639 -3.12433 1.10538 1.21341 -0.90453 -2.95801 3.13584 -0.95198 1.06653 -0.99927 1.19610 -3.06858 1.03539 -3.05244 -1.03393 1.17158 -1.93262 -0.97828 2.20071 -3.02297 0.15602 2.77089 -0.38138 -1.35122 1.77969 0.72099 -2.43128 -3.10430 0.04827 0.00040 -3.13022 3.10168 -0.04548 -0.00309 3.13293 0.00317 -3.13742 3.13378 -0.00681 0.00222 3.14060 -3.13378 0.00460 -0.00404 3.14151 3.13655 -0.00108 0.00136 3.13899 -3.13700 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000056 0.007324 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.729432e-07 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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 7 26 7 5 12 17 5 6 7 14 15 16 8 9 10 18 11 19 13 20 13 21 22 23 24 25 1.3963 0.9959 1.2541 1.4735 1.4748 1.0287 1.5526 1.5338 1.5255 1.1042 1.116 1.1063 1.4193 1.4161 1.4123 1.097 1.4132 1.0966 1.4144 1.0959 1.4138 1.0958 1.1174 1.1045 1.1059 1.0957 -DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0|-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 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 A40 A41 A42 A43 7 5 5 12 5 5 5 6 6 7 3 3 3 4 4 15 4 4 8 1 1 2 6 6 10 6 6 11 8 8 13 9 9 13 3 3 3 22 22 23 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 26 12 17 17 6 7 14 7 14 14 4 15 16 15 16 16 8 9 9 2 4 4 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 109.4516 114.904 110.5595 112.0277 111.5752 110.4445 108.2221 110.2925 109.3416 106.8207 111.2813 113.3215 108.4626 109.1093 107.4641 106.9451 120.5625 120.3714 119.032 121.8173 111.5144 126.6661 120.4269 119.7782 119.7922 120.582 119.5187 119.8986 120.2256 119.819 119.9554 120.1177 119.829 120.053 114.5746 109.4269 109.6501 107.9325 107.5323 107.4764 119.6153 120.2025 120.1818 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 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 26 26 12 12 12 17 17 17 5 5 5 17 17 17 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 6 6 14 14 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 2 4 4 15 16 4 15 16 22 23 24 22 23 24 3 15 16 3 15 16 3 15 16 8 9 8 9 8 9 1 2 1 2 1 2 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 11 25 11 25 10 25 10 -1.3815 178.1025 -161.6114 74.9867 -43.6037 70.381 -53.0209 -171.6112 -57.5903 -178.9416 63.4085 69.6751 -51.6762 -169.3261 179.8058 -54.4203 61.197 -57.1408 68.633 -175.7496 59.4655 -174.7606 -59.1433 67.0886 -110.769 -56.0514 126.091 -173.2303 8.9121 158.7367 -21.81 -77.4665 101.9869 41.2634 -139.2832 -177.8688 2.7355 0.0171 -179.3786 177.7163 -2.5823 -0.1738 179.5276 0.1795 -179.761 179.5751 -0.3654 0.1344 179.9479 -179.5658 0.2477 -0.2192 180.0042 179.7213 -0.0554 0.0631 179.8398 -179.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236337 0.000000 3.863665 3.429418 0.000000 2.366859 2.474538 2.464735 0.000000 3.624863 2.966240 1.493465 1.547488 0.000000 3.196533 3.252112 3.795208 1.511758 2.510419 0.000000 1.373444 1.209417 3.025496 1.514898 2.511878 2.477009 0.000000 3.880992 3.266351 4.577034 2.532233 3.168899 1.403476 2.970122 0.000000 3.976261 4.557086 4.648456 2.518318 3.494514 1.401776 3.624773 2.427847 0.000000 5.043373 4.572208 5.882913 3.813248 4.430456 2.424180 4.296133 1.396521 2.798716 0.000000 5.118342 5.566510 5.939290 3.804943 4.668748 2.423579 4.772120 2.797703 1.398191 2.420817 0.000000 5.349977 4.694234 1.488870 3.795769 2.469786 4.932521 4.455115 5.603840 5.695347 6.817778 6.893511 0.000000 5.570887 5.575658 6.465283 4.312322 5.052457 2.800701 5.045633 2.423458 2.424360 1.399143 1.398026 7.387014 0.000000 2.398743 3.282288 2.589655 1.128612 2.182864 2.176996 2.149644 3.455597 2.608292 4.597450 4.002757 3.917908 4.817065 0.000000 4.033608 2.721408 2.191523 2.193407 1.112307 2.825011 2.716421 2.962226 4.020769 4.207858 5.008004 2.882389 5.086812 3.109380 0.000000 4.476757 4.004475 2.138651 2.174456 1.113405 2.654539 3.460414 3.377203 3.289001 4.413215 4.346393 2.621967 4.820445 2.575606 1.787251 0.000000 3.591188 2.922331 1.028322 2.774148 2.074498 4.190366 2.781336 4.818319 5.207220 6.191617 6.498966 2.066500 6.919327 3.015709 2.422919 2.981795 0.000000 3.865412 2.641707 4.431327 2.741906 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3.652181 2.387519 6.360390 6.351426 8.520384 8.511369 1.785980 0.000000 5.860587 5.412096 2.129660 4.044094 2.751390 4.984543 5.006061 5.754363 5.512640 6.842703 6.641624 1.102771 7.235106 4.036623 3.319419 2.442318 2.974766 5.755597 5.319811 7.580964 7.254780 1.785282 1.771852 0.000000 6.584419 6.579519 7.528740 5.400736 6.101934 3.889127 6.099092 3.409206 3.410501 2.160353 2.159822 8.399790 1.088426 5.883298 6.088089 5.810752 7.993339 4.310166 4.307004 2.488608 2.488406 8.531907 9.415405 8.201994 0.000000 0.994936 2.365642 4.545027 3.265722 4.405457 4.033877 1.984702 4.499973 4.867592 5.620068 5.919244 6.001288 6.246025 3.379633 4.662906 5.338382 4.080590 4.323629 4.988398 6.234705 6.709214 6.452635 6.345439 6.622554 7.216573 0.000000 1.1671968 0.4941131 0.4227124 -9.92191 -9.91759 -9.90873 -9.90431 -9.90392 -9.90344 -9.90311 -9.90109 -1.03704 -0.94837 -0.82233 -0.78953 -0.73209 -0.68040 -0.66257 -0.62138 -0.58329 -0.55377 -0.54972 -0.52017 -0.47249 -0.45457 -0.43275 -0.42454 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22.68684 22.70356 22.79739 31.50500 41.45951 41.55236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80489 -18.76817 -13.98371 -10.03565 -9.92508 -9.92191 -9.91759 -9.90873 -9.90431 -9.90392 -9.90344 -9.90311 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-2129.2939 -777.8854 -438.9138 -169.0978 82.9181 -235.6314 58.6762 97.6105 54.4031 -516.6319 -478.1285 -249.1409 28.7092 19.5950 -53.1444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317076 0.000000 4.060455 3.048103 0.000000 2.416426 2.486842 2.498500 0.000000 3.739252 2.888669 1.473532 1.552584 0.000000 3.090055 3.399686 3.855758 1.533848 2.552374 0.000000 1.396343 1.254060 2.943518 1.525453 2.528258 2.510508 0.000000 3.774177 3.521309 4.548636 2.565387 3.192693 1.419345 3.056427 0.000000 3.843338 4.698846 4.819780 2.560196 3.575631 1.416134 3.649888 2.443534 0.000000 4.905440 4.863236 5.890663 3.864739 4.476926 2.457511 4.393455 1.412271 2.821894 0.000000 4.961680 5.775377 6.103014 3.862748 4.758042 2.457430 4.827419 2.824042 1.413202 2.444546 0.000000 5.533475 4.372035 1.474837 3.823711 2.485302 5.016592 4.401551 5.624848 5.878682 6.877257 7.086295 0.000000 5.414184 5.847257 6.560373 4.376400 5.129457 2.843109 5.132378 2.450758 2.449709 1.414413 1.413803 7.526267 0.000000 2.509237 3.235538 2.727622 1.104186 2.168386 2.166516 2.126283 3.461080 2.627593 4.622941 4.038245 3.987794 4.856670 0.000000 4.182600 2.836058 2.172301 2.188725 1.116026 2.748893 2.839559 2.852443 3.956226 4.091879 4.925745 2.926234 4.984651 3.088197 0.000000 4.529632 3.971951 2.104225 2.159960 1.106320 2.773726 3.465460 3.532184 3.431978 4.610632 4.533981 2.614455 5.033545 2.459818 1.785824 0.000000 3.815732 2.423588 1.028694 2.799422 2.072234 4.192018 2.682222 4.710708 5.314323 6.106318 6.584177 2.090787 6.923456 3.173638 2.444062 2.967086 0.000000 3.808369 2.926848 4.315673 2.769253 3.116397 2.182772 2.868028 1.096993 3.439096 2.176559 3.921001 5.368224 3.442697 3.824982 2.494026 3.701979 4.280889 0.000000 3.928123 5.075569 4.806790 2.757233 3.780554 2.176731 3.909861 3.437473 1.096574 3.918447 2.178197 5.827820 3.442248 2.363171 4.422498 3.526044 5.389929 4.345703 0.000000 5.650094 5.339802 6.589813 4.739826 5.209794 3.448202 5.087603 2.175917 3.917751 1.095867 3.438495 7.518108 2.179313 5.591516 4.631279 5.406590 6.712751 2.502258 5.014297 0.000000 5.735761 6.764053 6.923402 4.735723 5.634088 3.447276 5.743321 3.919843 2.176816 3.439199 1.095810 7.854158 2.179766 4.716816 5.899564 5.288747 7.471403 5.016799 2.504882 4.346331 0.000000 6.122403 4.629941 2.189601 4.312150 2.813681 5.314587 4.856282 5.663495 6.275786 6.845564 7.359913 1.117373 7.613270 4.702428 2.827612 2.935822 2.583798 5.281261 6.390949 7.351684 8.186260 0.000000 5.969334 4.814959 2.116306 4.596890 3.423464 5.920150 4.944782 6.564610 6.785115 7.865393 8.050438 1.104528 8.531897 4.646857 3.885291 3.651989 2.393022 6.249937 6.651585 8.501856 8.802839 1.796801 0.000000 5.976269 5.136350 2.120197 4.058472 2.777072 5.117911 4.935919 5.868540 5.743376 7.019928 6.915107 1.105941 7.484865 4.033445 3.379862 2.454609 2.988395 5.800851 5.569244 7.739203 7.568016 1.793363 1.782351 0.000000 6.421809 6.872163 7.629973 5.472087 6.185589 3.938842 6.194924 3.443994 3.443304 2.181856 2.181085 8.549935 1.095734 5.931608 5.985985 6.038116 7.997156 4.347488 4.347930 2.512826 2.513461 8.587312 9.574177 8.476203 0.000000 0.995854 2.392601 4.636935 3.285088 4.466513 3.936288 1.966631 4.391942 4.755749 5.485798 5.784181 6.093217 6.103088 3.461885 4.785010 5.356018 4.190198 4.249926 4.896091 6.102365 6.573122 6.636508 6.423090 6.656412 7.066699 0.000000 1.2058157 0.4754558 0.4121675 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5099 LenP2D= 17477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.86D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.019491781164 -593.044357514551 -0.024865733387 -593.209068976306 -0.164711461755 -593.179046787400 0.030022188906 -593.278431520494 -0.099384733094 -593.284455383079 -0.006023862585 -593.284629937919 -0.000174554840 -593.284691190033 -0.000061252115 -593.284692894129 -0.000001704096 -593.284695536059 -0.000002641930 -593.284695655538 -0.000000119479 -593.284695656577 -0.000000001039 -593.284695709599 -0.000000053022 -593.284695712909 -0.000000003310 -593.284695712976 -0.000000000067 -593.284695712989 -0.000000000013 -593.284695712998 -0.000000000009 -593.284695713 17 5.908737513458e+02 -2.934423056041e+03 9.751629005503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07681253e-01 -1.92096699e-01 2.25578432e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003630231 0.016427434 0.025980686 -0.024705218 -0.002885112 -0.066160260 0.006251562 -0.013269031 -0.009061572 -0.003448703 -0.007400075 0.010437222 -0.003979028 -0.000496699 0.009296082 -0.005439674 0.003714703 0.004272053 0.015460502 -0.002336170 0.048806776 -0.005106554 0.000194723 -0.006656987 0.000499582 -0.001036818 0.005130628 0.003058653 0.000895268 -0.009752038 0.007007170 -0.001930803 0.007985375 -0.003119973 0.005099823 0.011648705 0.010262114 0.000222482 -0.003245094 0.000767641 -0.000745953 -0.016441369 -0.000316483 0.000751186 -0.001479428 -0.004737239 0.003730251 0.001231489 -0.001989007 0.004235812 0.000512639 -0.002188672 0.000845457 -0.001993692 -0.002367747 -0.000127752 0.004180149 0.001426012 0.000583712 -0.004259903 0.003413825 -0.000500731 0.003188911 -0.000004962 -0.002473150 -0.008798783 -0.001559306 -0.000861740 -0.000178215 0.001767613 -0.000171090 0.000229093 0.004936552 0.000175329 -0.001119595 0.000481108 -0.002641055 -0.003752872 0.066160260 0.011530969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.293429092086 -593.293713529062 -0.000284436977 -593.293706576343 0.000006952719 -593.293716472861 -0.000009896518 -593.293798056207 -0.000081583345 -593.293797771327 0.000000284879 -593.293798260937 -0.000000489610 -593.293798276410 -0.000000015473 -593.293798300925 -0.000000024515 -593.293798303052 -0.000000002126 -593.293798303080 -0.000000000029 -593.293798303079 0.000000000001 -593.293798303 12 5.903670777613e+02 -2.921608624291e+03 9.690623815642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814157 -18.772164 -13.975887 -10.041397 -9.926635 -9.923931 -9.923704 -9.910043 -9.909806 -9.909294 -9.909224 -9.908408 -9.907867 -1.021599 -0.940683 -0.818338 -0.783695 -0.728699 -0.677863 -0.661293 -0.620692 -0.578347 -0.552663 -0.546651 -0.519817 -0.469922 -0.454203 -0.431091 -0.424211 -0.417550 -0.398809 -0.397700 -0.382291 -0.376532 -0.370956 -0.354990 -0.343965 -0.336490 -0.323710 -0.319644 -0.315373 -0.301385 -0.300244 -0.280095 -0.241020 -0.229575 -0.222185 -0.164744 -0.061167 -0.042474 -0.035285 0.035738 0.074397 0.088774 0.093139 0.106328 0.115239 0.120216 0.126590 0.133096 0.135147 0.150594 0.157700 0.160438 0.168485 0.180761 0.186064 0.189457 0.201731 0.218490 0.225717 0.235907 0.240192 0.249202 0.266846 0.274126 0.278649 0.288366 0.296329 0.300880 0.324917 0.331723 0.336607 0.340956 0.359145 0.363689 0.368515 0.374271 0.386737 0.387519 0.402944 0.413139 0.418517 0.434108 0.441727 0.471636 0.478748 0.486324 0.497716 0.504484 0.526720 0.553742 0.565005 0.590617 0.600644 0.608437 0.625564 0.630118 0.653497 0.685296 0.700488 0.718074 0.753035 0.788527 0.797156 0.834403 0.851090 0.864197 0.886772 0.905783 0.911162 0.937432 0.957893 0.965190 0.994813 1.040345 1.046695 1.060315 1.064128 1.084692 1.110205 1.137143 1.147771 1.181466 1.208225 1.226548 1.244035 1.327959 1.339252 1.480985 1.531558 1.621638 1.745060 22.301781 22.446559 22.526022 22.549794 22.554443 22.602024 22.649781 22.674208 22.690970 22.775637 31.510329 41.459868 41.543971 29.115785 29.116953 22.049484 15.957021 15.955242 15.955291 15.958610 15.955834 15.955465 15.955963 15.955411 15.958764 15.954547 2.509229 2.851251 1.742880 1.501487 1.541742 1.604476 1.637523 1.607184 1.602692 1.447048 1.547053 1.590767 1.090943 1.292551 1.388510 1.371525 2.230067 1.321696 1.392886 1.569450 1.184063 1.318906 1.255870 1.975002 1.178287 1.256437 1.281016 1.323391 1.459706 1.442291 2.403360 2.190157 1.139865 1.443061 1.646793 2.135255 1.396587 1.629968 1.552843 1.206870 1.679314 1.178965 1.252063 1.320853 1.504322 1.213434 1.250997 1.279438 1.694186 1.213225 1.458403 1.316576 1.382780 1.273316 1.103453 1.541612 1.396348 1.340735 1.508341 1.333361 1.245134 1.487434 1.616185 1.393023 1.584100 1.535936 1.284101 1.629033 1.620669 1.663064 1.663331 1.654238 1.956571 1.799173 2.018241 1.685237 2.241110 1.737036 1.862634 1.701540 2.047711 2.091784 2.342811 2.248340 2.049246 2.644321 2.278956 1.847241 1.917883 2.100182 2.200744 2.462218 2.341357 3.143143 2.271582 2.108746 2.335475 2.423189 2.561128 2.428108 2.605792 2.893452 2.615981 2.661828 2.990083 2.778977 2.924720 2.937434 2.897438 2.989893 2.812848 2.974712 3.063862 2.791072 2.784034 2.633048 2.700966 2.660292 2.668630 2.866822 2.605658 2.638592 2.619299 2.830314 2.728190 3.039225 3.153046 3.363966 4.853892 5.176626 57.407823 57.400088 57.403000 57.398298 57.404948 57.401195 57.397946 57.389923 57.394152 57.382728 80.072734 105.853326 105.840567 5.903670777613D+02 PT1201.700S 2018-01-18T18:29:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85934 0.95667 0.88522 1.23134 1.00470 1.20729 0.46223 0.21693 0.44123 1.13253 0.85916 0.97454 0.85676 1.03954 1.29130 1.04693 0.32030 0.45011 0.27949 1.15933 0.83107 0.83111 0.74760 0.90108 0.93575 1.21398 0.11199 0.13074 0.44928 1.17427 0.81393 0.72455 0.65378 0.86655 0.84968 0.93688 0.04283 0.04924 0.19400 1.17435 0.81421 0.73150 0.64673 0.80444 0.89002 0.92816 0.04429 0.14106 0.24385 1.17441 0.81395 0.75503 0.39936 0.88318 0.77506 0.91808 -0.14978 0.20796 -0.28599 1.17472 0.81384 0.81118 0.26300 0.77827 0.84643 0.78482 0.15197 0.11352 0.10990 1.17438 0.81402 0.75110 0.55678 0.93253 0.76257 0.92122 0.11419 0.24510 0.11993 1.17440 0.81404 0.75287 0.55743 0.91724 0.76234 0.93111 0.07447 0.24823 0.20950 1.17442 0.81413 0.75523 0.52886 0.91482 0.75320 0.93570 -0.02492 0.24479 0.13807 1.17442 0.81414 0.75570 0.52310 0.92582 0.75384 0.92350 0.07422 0.24385 0.03286 1.17429 0.81444 0.73342 0.68405 0.92314 0.81533 0.93559 0.21497 0.11126 0.22525 1.17442 0.81417 0.75542 0.53548 0.93651 0.75571 0.90956 0.12892 0.24371 -0.01054 0.50867 0.22551 0.51247 0.26735 0.51463 0.26027 0.50123 0.21324 0.51451 0.23446 0.51603 0.24715 0.51595 0.25746 0.51599 0.25672 0.51123 0.29393 0.51291 0.26282 0.51329 0.26272 0.51577 0.25459 0.47318 0.15052 Mulliken charges: 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.397316 -0.250660 -0.311943 -0.305716 -0.418611 0.508755 0.152354 -0.391818 -0.441635 -0.234289 -0.221449 -0.631740 -0.243348 0.265817 0.220183 0.225109 0.285532 0.251029 0.236822 0.226585 0.227296 0.194840 0.224272 0.223989 0.229640 0.376302 0.00000 3.42150029e-01 -1.04016881e-01 3.35751953e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8697 -0.2644 0.0853 0.9130 -72.2922 -72.6380 -76.8496 0.1013 -0.8880 -0.0908 1.6344 1.2886 -2.9230 0.1013 -0.8880 -0.0908 49.8190 48.0162 -4.1788 -22.1620 5.4138 1.3631 31.0888 5.6160 3.7177 -9.8457 -2247.0313 -783.1175 -415.4362 -176.4456 79.5224 -264.9669 31.5452 91.2811 27.8596 -543.1647 -486.9776 -243.2560 24.5516 18.6496 -65.3171 0 -593.2937983 6.415E-9 8.711E-5 1.2151497,0.9580635,-2.1732132,0.0753198,-0.6601881,-0.0675369 C01 [X(C10H13N1O2)] 0.34215 -0.1040169 0.0335752 @ 0.000148019 0.000199437 0.000187277 -0.000116491 0.000084915 -0.000247617 -0.000069214 0.000158332 0.000211827 0.000294399 -0.000137690 0.000001405 0.000130466 -0.000096598 -0.000140308 -0.000205994 -0.000001322 0.000029561 -0.000059898 -0.000158796 0.000123975 0.000029399 -0.000030391 -0.000015970 0.000070156 -0.000022929 -0.000019930 -0.000008688 0.000002493 0.000009537 -0.000006501 0.000006488 0.000012932 -0.000075383 -0.000197025 0.000030835 0.000015732 -0.000001188 -0.000014044 -0.000035224 0.000046797 -0.000034284 -0.000025446 -0.000007009 -0.000016798 -0.000027732 0.000037493 0.000073893 -0.000047476 0.000064144 -0.000078636 -0.000003023 0.000012788 -0.000007449 -0.000016907 0.000020937 0.000009856 -0.000005502 -0.000013235 -0.000014204 0.000004729 0.000002443 0.000007103 0.000009045 -0.000011145 -0.000032505 0.000044161 0.000028937 0.000008412 0.000009681 -0.000018955 -0.000000721 0.000007845 -0.000018010 -0.000003076 -0.000060154 0.000049090 -0.000081070 166.11249999999995 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242029 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5199.inp" -scrdir="/scratch/" chk=000242029-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 000242029 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000272 0.000089 0.037177 0.011604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.816552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.8853690641 156 364 156 48 48 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 26 26 26 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 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317076 0.000000 4.060456 3.048103 0.000000 2.416426 2.486842 2.498500 0.000000 3.739253 2.888669 1.473532 1.552584 0.000000 3.090054 3.399686 3.855757 1.533848 2.552374 0.000000 1.396344 1.254059 2.943518 1.525453 2.528257 2.510508 0.000000 3.774177 3.521309 4.548636 2.565387 3.192693 1.419345 3.056428 0.000000 3.843338 4.698846 4.819781 2.560197 3.575632 1.416135 3.649888 2.443534 0.000000 4.905440 4.863236 5.890663 3.864739 4.476926 2.457511 4.393455 1.412270 2.821893 0.000000 4.961679 5.775377 6.103015 3.862748 4.758042 2.457431 4.827420 2.824042 1.413202 2.444546 0.000000 5.533475 4.372035 1.474837 3.823710 2.485301 5.016591 4.401550 5.624847 5.878682 6.877256 7.086295 0.000000 5.414183 5.847257 6.560373 4.376400 5.129457 2.843109 5.132378 2.450757 2.449709 1.414412 1.413803 7.526267 0.000000 2.509237 3.235538 2.727622 1.104186 2.168385 2.166516 2.126283 3.461081 2.627594 4.622941 4.038246 3.987794 4.856670 0.000000 4.182601 2.836059 2.172302 2.188726 1.116027 2.748893 2.839560 2.852443 3.956227 4.091879 4.925746 2.926234 4.984651 3.088197 0.000000 4.529632 3.971951 2.104225 2.159961 1.106320 2.773726 3.465460 3.532185 3.431978 4.610632 4.533982 2.614455 5.033545 2.459818 1.785824 0.000000 3.815732 2.423589 1.028694 2.799422 2.072234 4.192018 2.682221 4.710709 5.314323 6.106318 6.584177 2.090787 6.923456 3.173637 2.444062 2.967086 0.000000 3.808369 2.926848 4.315674 2.769254 3.116397 2.182772 2.868029 1.096993 3.439097 2.176559 3.921002 5.368223 3.442697 3.824982 2.494025 3.701979 4.280889 0.000000 3.928122 5.075568 4.806789 2.757232 3.780554 2.176731 3.909861 3.437473 1.096574 3.918447 2.178197 5.827819 3.442247 2.363171 4.422498 3.526044 5.389929 4.345703 0.000000 5.650094 5.339802 6.589813 4.739826 5.209795 3.448203 5.087603 2.175917 3.917751 1.095868 3.438495 7.518107 2.179313 5.591516 4.631279 5.406591 6.712751 2.502258 5.014297 0.000000 5.735761 6.764053 6.923403 4.735724 5.634088 3.447277 5.743322 3.919843 2.176816 3.439199 1.095810 7.854158 2.179767 4.716816 5.899564 5.288748 7.471403 5.016799 2.504882 4.346332 0.000000 6.122404 4.629941 2.189601 4.312150 2.813680 5.314586 4.856281 5.663494 6.275787 6.845563 7.359913 1.117373 7.613269 4.702428 2.827612 2.935822 2.583798 5.281260 6.390948 7.351684 8.186260 0.000000 5.969334 4.814959 2.116305 4.596890 3.423463 5.920150 4.944782 6.564610 6.785115 7.865393 8.050439 1.104527 8.531896 4.646857 3.885291 3.651988 2.393022 6.249937 6.651585 8.501855 8.802839 1.796801 0.000000 5.976269 5.136350 2.120197 4.058472 2.777071 5.117910 4.935918 5.868540 5.743376 7.019927 6.915107 1.105941 7.484865 4.033444 3.379862 2.454608 2.988394 5.800850 5.569243 7.739202 7.568016 1.793363 1.782351 0.000000 6.421809 6.872164 7.629973 5.472088 6.185589 3.938843 6.194925 3.443994 3.443304 2.181856 2.181085 8.549935 1.095735 5.931608 5.985985 6.038117 7.997156 4.347489 4.347930 2.512826 2.513461 8.587312 9.574177 8.476203 0.000000 0.995854 2.392601 4.636935 3.285088 4.466513 3.936289 1.966631 4.391943 4.755750 5.485798 5.784182 6.093217 6.103088 3.461885 4.785011 5.356018 4.190198 4.249927 4.896091 6.102366 6.573122 6.636508 6.423090 6.656412 7.066700 0.000000 C10H13NO2 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 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,4,7,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,13.1/rA:26OO1NCCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s6;s6;s8;s9;s3;s10s11;s4;s5;s5;s3;s8;s9;s10;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2058158 0.4754558 0.4121675 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= 5460 NPrTT= 27807 LenC2= 5099 LenP2D= 17477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.86D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.031271171183 -593.021657726874 0.009613444309 -593.190048114612 -0.168390387737 -593.177075544580 0.012972570032 -593.279588638681 -0.102513094102 -593.293363308138 -0.013774669457 -593.293613157180 -0.000249849041 -593.293723622247 -0.000110465068 -593.293726701735 -0.000003079488 -593.293755135794 -0.000028434059 -593.293755139479 -0.000000003686 -593.293755254129 -0.000000114650 -593.293755276515 -0.000000022386 -593.293755287019 -0.000000010504 -593.293755287770 -0.000000000751 -593.293755287812 -0.000000000043 -593.293755287821 -0.000000000009 -593.293755288 17 5.903673084801e+02 -2.921609084534e+03 9.690626517017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.32D+02 7.05D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 6.20D+01 1.80D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.57D-01 6.22D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 6.16D-05 7.94D-04. 49 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.59D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.48D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 5.82D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.467 8.041 91.146 2.027 4.772 110.484 247.494 24.918 137.833 12.140 15.841 236.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071S 2018-01-18T18:34:21.000+01:00 -18.81416 -18.77216 -13.97588 -10.04140 -9.92664 -9.92392 -9.92370 -9.91004 -9.90980 -9.90929 -9.90922 -9.90840 -9.90786 -1.02160 -0.94068 -0.81833 -0.78368 -0.72870 -0.67786 -0.66129 -0.62069 -0.57835 -0.55266 -0.54665 -0.51981 -0.46991 -0.45420 -0.43109 -0.42421 -0.41755 -0.39881 -0.39770 -0.38229 -0.37653 -0.37095 -0.35499 -0.34396 -0.33649 -0.32371 -0.31964 -0.31537 -0.30138 -0.30024 -0.28009 -0.24102 -0.22957 -0.22218 -0.16474 -0.06116 -0.04247 -0.03528 0.03574 0.07441 0.08877 0.09316 0.10633 0.11524 0.12022 0.12660 0.13310 0.13515 0.15060 0.15771 0.16044 0.16849 0.18077 0.18608 0.18947 0.20174 0.21851 0.22573 0.23591 0.24020 0.24922 0.26686 0.27413 0.27866 0.28837 0.29635 0.30088 0.32494 0.33174 0.33664 0.34097 0.35916 0.36370 0.36853 0.37428 0.38676 0.38753 0.40306 0.41315 0.41855 0.43412 0.44175 0.47165 0.47875 0.48631 0.49771 0.50449 0.52670 0.55376 0.56501 0.59063 0.60064 0.60843 0.62556 0.63011 0.65352 0.68532 0.70048 0.71806 0.75302 0.78855 0.79717 0.83442 0.85109 0.86421 0.88677 0.90578 0.91117 0.93744 0.95789 0.96518 0.99481 1.04037 1.04670 1.06033 1.06413 1.08469 1.11021 1.13715 1.14779 1.18147 1.20823 1.22655 1.24404 1.32797 1.33925 1.48099 1.53155 1.62163 1.74506 22.30179 22.44656 22.52603 22.54980 22.55445 22.60203 22.64979 22.67421 22.69097 22.77564 31.51034 41.45987 41.54397 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 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.397330 -0.250675 -0.311983 -0.305953 -0.418351 0.508724 0.152457 -0.391592 -0.441696 -0.234369 -0.221420 -0.631740 -0.243341 0.265868 0.220160 0.225044 0.285515 0.250983 0.236812 0.226599 0.227276 0.194837 0.224272 0.223982 0.229624 0.376296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.021034 -0.250675 -0.026468 -0.040085 0.026853 0.508724 0.152457 -0.140609 -0.204883 -0.007770 0.005857 0.011350 -0.013717 0.00000 -3.03320164e-01 -1.85104850e-01 -5.25348213e-02 1.52466877e+02 8.04107986e+00 9.11456455e+01 2.02703501e+00 4.77176183e+00 1.10484190e+02 -11.4362 -6.1147 -2.3404 0.0005 0.0006 0.0008 37.9414 44.1317 70.1120 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9170 44.1130 70.0877 78.7607 101.5094 123.2625 197.0424 225.8212 249.2283 289.6646 306.4794 336.8913 404.9534 472.7855 506.7411 549.5542 601.1179 619.9782 621.4181 692.9492 706.5672 728.4990 764.9340 806.8125 854.4086 859.2073 921.4023 958.6118 977.4344 990.4181 995.4452 998.5620 1026.6208 1033.5948 1081.3358 1088.7100 1121.1823 1138.7895 1172.6747 1176.1524 1190.5669 1195.5173 1228.0784 1244.7790 1272.9497 1329.7867 1351.2954 1358.1942 1383.4286 1435.7900 1441.7964 1458.2604 1467.9010 1473.9031 1481.4686 1494.2456 1592.9602 1610.1783 1645.4452 2878.6460 2899.5036 3013.9370 3029.0473 3048.2570 3074.8304 3120.6343 3123.7957 3136.3442 3147.0278 3164.1900 3456.7254 3509.8064 4.0088 7.8695 3.9318 3.2061 2.5891 3.8031 1.8419 3.5550 1.6878 4.8717 3.8522 4.2582 2.8190 3.5658 3.0480 2.9225 4.0592 4.6959 1.6883 3.4954 1.6905 1.4942 1.9278 3.0397 1.2514 3.4861 1.4314 2.3430 1.3888 5.6352 1.4290 1.5612 2.3112 2.9866 1.6652 1.7322 1.6654 2.0430 1.0578 2.6525 1.1144 1.8020 1.8519 1.5842 1.3891 1.2968 1.6972 1.3403 6.7781 1.1436 2.1612 1.1790 1.0742 1.1354 2.0970 1.0466 6.1136 6.0550 7.9021 1.0559 1.0687 1.0762 1.0885 1.0858 1.0995 1.0856 1.0875 1.0918 1.0962 1.1016 1.0742 1.0639 0.0034 0.0090 0.0114 0.0117 0.0157 0.0340 0.0421 0.1068 0.0618 0.2408 0.2132 0.2847 0.2724 0.4696 0.4611 0.5200 0.8642 1.0635 0.3841 0.9889 0.4973 0.4672 0.6646 1.1658 0.5383 1.5163 0.7160 1.2686 0.7818 3.2568 0.8343 0.9172 1.4352 1.8799 1.1472 1.2097 1.2334 1.5610 0.8570 2.1619 0.9307 1.5174 1.6456 1.4463 1.3262 1.3511 1.8260 1.4567 7.6432 1.3890 2.6469 1.4772 1.3638 1.4533 2.7117 1.3769 9.1402 9.2493 12.6055 5.1554 5.2938 5.7601 5.8840 5.9445 6.1245 6.2289 6.2521 6.3274 6.3967 6.4980 7.5628 7.7220 0.0343 1.7160 0.1806 3.0642 1.3778 0.8750 1.1523 1.5798 2.4109 1.5851 2.1454 1.1146 0.0171 6.1240 29.2488 60.4079 8.5228 6.9684 121.8512 6.9791 57.7074 109.6438 39.8598 6.1499 0.0381 1.8626 2.1949 1.5118 0.1117 0.8180 7.3472 18.4760 11.0435 167.6046 17.1193 94.5311 26.8719 36.0960 0.3955 27.6268 0.5193 7.2173 7.9311 6.2375 9.4023 5.7630 38.7755 9.6948 2.0676 2.9973 9.5384 32.5019 13.1827 19.7467 14.1935 22.7433 3.7095 15.7980 194.2526 138.4074 88.1416 52.9566 13.9049 10.6563 39.7779 4.7558 0.5773 12.7312 36.7044 22.4929 2.9198 24.9819 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.08 0.13 0.08 -0.02 0.04 -0.02 -0.03 -0.04 0.00 0.06 0.01 -0.03 0.02 -0.02 0.00 0.04 -0.01 0.02 0.03 0.06 -0.06 0.21 -0.04 0.06 -0.19 0.02 -0.05 0.17 -0.05 0.07 -0.24 0.02 -0.06 -0.07 -0.11 0.01 -0.06 -0.02 0.01 0.08 0.01 -0.01 0.02 -0.01 -0.07 0.03 -0.02 0.02 -0.06 -0.02 -0.11 0.38 -0.07 0.11 -0.33 0.05 -0.10 0.31 -0.08 0.13 -0.42 0.04 -0.05 -0.11 -0.13 -0.06 -0.10 -0.13 -0.12 -0.03 -0.13 0.02 -0.10 -0.03 0.01 0.06 0.16 0.44 0.00 -0.18 -0.36 -0.05 0.24 -0.02 0.07 0.02 -0.03 0.01 -0.05 -0.03 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