Gaussian 09 GINC-KIMIK2019 CBGUSER 000085921 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.16799999999995 0 1 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2277.inp" -scrdir="/scratch/" chk=000085921.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 6 7 3 18 19 4 5 12 6 13 14 7 8 15 16 9 10 17 11 20 11 21 22 1.8139 1.7897 1.4681 1.0194 1.0194 1.5341 1.5153 1.0985 1.5197 1.0981 1.099 1.4061 1.41 1.0948 1.0948 1.4065 1.3936 1.0882 1.3947 1.0886 1.3882 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 18 2 2 2 4 4 5 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 18 19 19 4 5 12 5 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 5 9 9 10 17 17 11 20 20 11 21 21 10 22 22 102.1042 109.6929 109.6256 106.0418 110.2588 111.434 107.3679 113.4294 106.1896 107.8121 113.33 109.46 109.6067 108.8127 109.7195 105.6202 123.5833 117.6514 118.7549 111.5931 107.7922 108.9236 109.8303 111.3409 107.1988 124.6037 116.0709 119.3085 121.3212 120.0608 118.618 121.061 120.7899 118.1491 119.708 120.091 120.201 119.845 120.0184 120.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 4 4 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 1 1 5 5 5 5 17 17 7 7 20 20 8 8 21 21 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 15 16 5 9 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 1 9 1 9 10 17 10 17 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 -38.6744 -159.3503 84.6539 9.3814 -172.1328 170.0845 -63.0294 54.8173 54.0295 -179.0844 -61.2377 69.1076 -52.551 -167.956 -56.6582 -178.3167 66.2783 -174.8851 63.4564 -51.9486 -101.8884 76.918 23.2488 -157.9447 140.533 -40.6606 65.636 -174.887 -56.3085 -172.3438 -52.8667 65.7118 -57.2382 62.2388 -179.1827 -2.3037 179.2561 178.9023 0.4621 -179.1569 0.8081 -0.291 179.6739 -178.9774 0.9799 -0.4066 179.5507 0.0488 -179.9543 -179.9166 0.0803 0.163 -179.9151 -179.7954 0.1265 0.0181 -179.9037 -179.9788 0.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4105 LenP2D= 14298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00498 0.00806 0.01263 0.01365 0.01787 0.02064 0.02076 0.02085 0.02192 0.02197 0.02217 0.02753 0.03622 0.04251 0.04739 0.04941 0.05563 0.06247 0.06957 0.08171 0.08756 0.11361 0.11707 0.14688 0.15905 0.15999 0.16000 0.16003 0.16095 0.16137 0.16837 0.19541 0.20421 0.22017 0.22681 0.24408 0.24802 0.26784 0.28903 0.29608 0.30498 0.33791 0.33903 0.33962 0.34316 0.34413 0.34991 0.35028 0.35280 0.35349 0.37589 0.40447 0.41101 0.44056 0.44447 0.44526 0.45691 0.46990 0.48227 RFO step: Lambda=-2.82890352D-07. 1 2 3 0.00200198 0.00000237 0.00000000 0.00000242 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.57679 3.45895 2.80917 1.93451 1.93778 2.92712 2.89212 2.10968 2.89425 2.09571 2.09160 2.68636 2.68234 2.08246 2.08108 2.68369 2.66434 2.07523 2.66188 2.07122 2.67471 2.06938 2.07059 1.76410 1.99626 1.99723 1.97119 1.90561 1.90400 1.94881 1.97861 1.86849 1.85861 1.94761 1.89515 1.91885 1.89363 1.93124 1.87537 2.16306 2.05681 2.06326 1.94342 1.82128 1.88458 1.96029 1.91706 1.93416 2.16924 2.01848 2.09518 2.12993 2.06403 2.08917 2.10622 2.08465 2.09231 2.07806 2.10138 2.10372 2.09369 2.08761 2.10188 -0.65672 -2.77535 1.44919 0.12257 -3.04508 -2.70898 -0.53801 1.51150 1.26124 -2.85098 -0.80147 1.05883 -1.02753 -3.07470 -1.06768 3.12915 1.08197 -3.11198 1.08485 -0.96232 -1.65921 1.47069 0.46821 -2.68509 2.51827 -0.63502 1.17218 -3.07554 -0.91454 -3.02375 -0.98829 1.17271 -0.97041 1.06505 -3.05714 -0.03916 3.12957 3.11417 -0.00028 -3.12401 0.02922 0.00656 -3.12339 -3.12290 0.02306 -0.00618 3.13978 -0.00631 -3.14014 3.12348 -0.01035 0.00649 -3.13834 -3.13949 -0.00113 -0.00031 -3.13865 3.13351 -0.00482 -0.00019 0.00012 0.00011 0.00002 0.00003 0.00003 0.00002 0.00000 0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00142 -0.00007 0.00043 0.00012 0.00027 0.00007 0.00034 0.00003 0.00030 0.00013 0.00008 0.00005 -0.00015 0.00019 0.00015 0.00010 0.00006 0.00013 -0.00002 0.00010 0.00022 0.00004 0.00006 -0.00032 0.00016 -0.00024 -0.00012 -0.00027 0.00005 -0.00001 0.00016 0.00043 -0.00035 -0.00042 -0.00022 0.00012 0.00041 -0.00015 0.00028 0.00000 0.00002 -0.00002 0.00024 0.00046 0.00065 -0.00017 -0.00037 -0.00073 0.00007 0.00006 -0.00012 0.00023 -0.00026 0.00004 0.00015 -0.00026 0.00011 -0.00019 0.00006 0.00013 -0.00004 -0.00007 0.00011 -0.00163 -0.00184 -0.00153 0.00074 0.00107 0.00009 0.00015 -0.00026 0.00035 0.00041 0.00001 0.00111 0.00100 0.00072 0.00114 0.00102 0.00075 0.00119 0.00108 0.00080 -0.00143 -0.00131 -0.00163 -0.00151 -0.00124 -0.00113 0.00094 0.00156 0.00022 0.00068 0.00131 -0.00004 0.00117 0.00180 0.00046 0.00082 0.00047 0.00070 0.00035 -0.00015 -0.00002 -0.00004 0.00009 -0.00065 -0.00058 -0.00033 -0.00026 -0.00029 -0.00019 -0.00042 -0.00032 0.00000 -0.00014 -0.00007 -0.00022 0.00030 0.00045 0.00020 0.00035 -0.00039 0.00035 0.00003 -0.00005 -0.00015 0.00007 -0.00004 -0.00002 0.00008 -0.00020 -0.00006 0.00001 0.00011 -0.00004 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00018 -0.00039 -0.00027 0.00001 0.00016 -0.00025 -0.00023 0.00020 0.00014 -0.00003 -0.00004 0.00013 0.00012 -0.00018 -0.00012 0.00009 0.00028 -0.00023 -0.00005 -0.00019 0.00016 0.00035 0.00000 -0.00037 0.00009 -0.00022 0.00016 0.00005 -0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00008 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00004 -0.00170 -0.00170 -0.00205 0.00140 0.00103 0.00043 0.00062 0.00030 0.00109 0.00128 0.00096 0.00101 0.00117 0.00091 0.00107 0.00123 0.00098 0.00091 0.00106 0.00081 -0.00159 -0.00102 -0.00143 -0.00086 -0.00117 -0.00060 0.00074 0.00082 0.00066 0.00076 0.00084 0.00069 0.00069 0.00077 0.00062 0.00007 0.00046 -0.00050 -0.00011 -0.00040 -0.00033 0.00013 0.00020 0.00039 0.00044 0.00003 0.00008 -0.00008 -0.00027 -0.00015 -0.00034 0.00003 0.00014 -0.00002 0.00009 -0.00001 -0.00012 0.00018 0.00007 -0.00181 0.00028 0.00046 0.00007 0.00012 0.00014 0.00030 0.00000 0.00037 -0.00007 0.00002 0.00006 -0.00003 0.00015 0.00013 0.00010 -0.00001 0.00012 -0.00004 0.00006 0.00020 0.00000 0.00004 -0.00051 -0.00023 -0.00050 -0.00011 -0.00011 -0.00020 -0.00024 0.00036 0.00056 -0.00037 -0.00046 -0.00009 0.00025 0.00024 -0.00027 0.00036 0.00027 -0.00020 -0.00006 0.00005 0.00062 0.00100 -0.00017 -0.00075 -0.00064 -0.00015 0.00022 -0.00007 0.00020 -0.00023 0.00003 0.00010 -0.00030 0.00019 -0.00015 0.00005 0.00010 -0.00002 -0.00006 0.00007 -0.00333 -0.00354 -0.00358 0.00215 0.00211 0.00052 0.00076 0.00004 0.00145 0.00169 0.00096 0.00212 0.00216 0.00163 0.00221 0.00225 0.00172 0.00210 0.00215 0.00162 -0.00302 -0.00233 -0.00306 -0.00237 -0.00241 -0.00172 0.00167 0.00238 0.00088 0.00143 0.00214 0.00065 0.00186 0.00257 0.00108 0.00089 0.00093 0.00020 0.00024 -0.00055 -0.00035 0.00009 0.00029 -0.00026 -0.00014 -0.00030 -0.00018 -0.00036 -0.00046 -0.00057 -0.00066 0.00003 0.00000 -0.00009 -0.00013 0.00029 0.00033 0.00039 0.00043 3.57498 3.45924 2.80963 1.93458 1.93790 2.92726 2.89243 2.10968 2.89463 2.09564 2.09162 2.68642 2.68231 2.08261 2.08121 2.68378 2.66433 2.07535 2.66183 2.07128 2.67491 2.06938 2.07063 1.76359 1.99602 1.99672 1.97108 1.90550 1.90380 1.94857 1.97897 1.86906 1.85824 1.94715 1.89506 1.91910 1.89387 1.93097 1.87574 2.16333 2.05661 2.06320 1.94347 1.82190 1.88558 1.96012 1.91631 1.93352 2.16909 2.01870 2.09510 2.13013 2.06380 2.08919 2.10632 2.08435 2.09250 2.07791 2.10143 2.10382 2.09367 2.08756 2.10195 -0.66006 -2.77889 1.44560 0.12472 -3.04297 -2.70845 -0.53725 1.51154 1.26269 -2.84929 -0.80051 1.06095 -1.02537 -3.07307 -1.06547 3.13140 1.08370 -3.10987 1.08700 -0.96070 -1.66222 1.46835 0.46515 -2.68746 2.51586 -0.63675 1.17385 -3.07316 -0.91366 -3.02231 -0.98614 1.17336 -0.96855 1.06762 -3.05606 -0.03827 3.13050 3.11438 -0.00004 -3.12457 0.02887 0.00666 -3.12309 -3.12316 0.02291 -0.00648 3.13959 -0.00667 -3.14060 3.12291 -0.01102 0.00652 -3.13834 -3.13958 -0.00125 -0.00002 -3.13832 3.13390 -0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000030 0.007282 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.542309e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 6 7 3 18 19 4 5 12 6 13 14 7 8 15 16 9 10 17 11 20 11 21 22 1.8928 1.8304 1.4865 1.0237 1.0254 1.549 1.5304 1.1164 1.5316 1.109 1.1068 1.4216 1.4194 1.102 1.1013 1.4201 1.4099 1.0982 1.4086 1.096 1.4154 1.0951 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 6 3 3 18 2 2 2 4 4 5 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 18 19 19 4 5 12 5 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 5 9 9 10 17 17 11 20 20 11 21 21 10 22 22 101.0753 114.377 114.4327 112.941 109.1837 109.0909 111.6584 113.3663 107.0567 106.4906 111.5898 108.5842 109.9422 108.4973 110.6518 107.4508 123.9344 117.8463 118.2161 111.3497 104.3516 107.9787 112.3162 109.8392 110.8191 124.2883 115.6502 120.0447 122.0358 118.2604 119.7004 120.6775 119.4416 119.8804 119.0643 120.4002 120.534 119.9596 119.6113 120.4288 -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 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 7 7 7 6 6 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 4 4 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 1 1 5 5 5 5 17 17 7 7 20 20 8 8 21 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 15 16 5 9 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 1 9 1 9 10 17 10 17 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 -37.6275 -159.016 83.0322 7.0229 -174.4702 -155.2129 -30.8258 86.6024 72.2638 -163.3491 -45.9209 60.6663 -58.8731 -176.1674 -61.1738 179.2868 61.9926 -178.3031 62.1575 -55.1367 -95.0655 84.2641 26.8263 -153.844 144.2863 -36.3841 67.1613 -176.2154 -52.3994 -173.2479 -56.6246 67.1914 -55.6004 61.0229 -175.1611 -2.2436 179.3113 178.429 -0.016 -178.9927 1.6742 0.3761 -178.957 -178.9289 1.3211 -0.354 179.896 -0.3616 -179.917 178.9622 -0.5932 0.3716 -179.8134 -179.8795 -0.0645 -0.0178 -179.8312 179.537 -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 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041752 0.000000 3.267916 1.468125 0.000000 2.761948 2.463450 1.534101 0.000000 2.835177 2.465281 1.515345 2.549199 0.000000 1.813855 3.076635 2.551363 1.519683 3.040861 0.000000 1.789681 3.450507 2.574988 2.958314 1.406091 2.802576 0.000000 4.117497 3.158855 2.503508 3.811406 1.410000 4.443572 2.423364 0.000000 2.719110 4.633999 3.846461 4.349255 2.427212 4.117555 1.406463 2.772904 0.000000 4.596558 4.423640 3.803612 4.967367 2.444038 5.366087 2.811206 1.393641 2.408155 0.000000 4.041737 5.031621 4.327818 5.183086 2.814552 5.233551 2.438762 2.405557 1.394715 1.388157 0.000000 4.180417 2.079676 1.098546 2.121329 2.126384 3.457931 3.357101 2.636428 4.497707 3.995941 4.754820 0.000000 3.722638 2.652279 2.163724 1.098091 3.485025 2.142780 4.029532 4.632482 5.427626 5.885661 6.215889 2.464982 0.000000 2.927421 3.401715 2.166257 1.098971 2.850241 2.155041 3.130877 4.015198 4.399876 5.066751 5.223460 2.391399 1.750260 0.000000 2.387954 4.008682 3.489733 2.153347 4.067044 1.094822 3.732527 5.472398 4.973058 6.376406 6.167579 4.263029 2.426836 2.500911 0.000000 2.403491 2.763152 2.794541 2.172335 3.343735 1.094826 3.204671 4.661554 4.461849 5.595336 5.512569 3.799345 2.532053 3.075547 1.762420 0.000000 5.001929 3.127448 2.688394 4.142926 2.170128 5.020890 3.413712 1.088199 3.860957 2.139901 3.382939 2.458103 4.766259 4.382784 6.033486 5.178370 0.000000 4.775705 1.019413 2.050184 3.347058 2.697760 4.030718 3.855309 2.908722 4.841646 4.134659 4.958776 2.332076 3.555208 4.167258 5.001113 3.712254 2.619779 0.000000 4.662924 1.019357 2.049335 2.617903 3.348053 3.356850 4.317664 4.052691 5.573777 5.371017 6.014258 2.371752 2.364598 3.572647 4.094882 3.014104 3.876550 1.628682 0.000000 2.831326 5.511234 4.743798 5.007511 3.421125 4.507697 2.175006 3.861156 1.088592 3.381971 2.136073 5.457796 6.090294 5.005006 5.215560 4.865051 4.949032 5.801967 6.423053 0.000000 5.682090 5.168252 4.657245 5.918010 3.425112 6.410329 3.897063 2.153797 3.394667 1.085875 2.150028 4.687238 6.777388 6.000534 7.429065 6.605777 2.459334 4.704966 6.079436 4.276744 0.000000 4.871304 6.081831 5.413728 6.240086 3.900546 6.212104 3.420071 3.392175 2.154108 2.149462 1.086014 5.816743 7.285429 6.236004 7.107697 6.481131 4.279253 5.960887 7.074723 2.451665 2.479638 0.000000 1.4896958 0.9234267 0.6133895 -9.90883 -9.90330 -9.90015 -9.89867 -9.89827 -9.89434 -7.68157 -5.70468 -5.69914 -5.69074 -0.82960 -0.78687 -0.74813 -0.69495 -0.68297 -0.65247 -0.58139 -0.56255 -0.54238 -0.49269 -0.45907 -0.44577 -0.42897 -0.42162 -0.39386 -0.39037 -0.38100 -0.36403 -0.35198 -0.33624 -0.32881 -0.31446 -0.31001 -0.28473 -0.26717 -0.25065 -0.22210 -0.18530 -0.17480 -0.03540 -0.02629 0.03013 0.05039 0.06455 0.09910 0.10092 0.12079 0.12581 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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 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 -88.07800 -13.97626 -9.93330 -9.92958 -9.91661 -9.90883 -9.90330 -9.90015 -9.89867 -9.89827 -9.89434 -7.68157 -5.70468 -5.69914 -5.69074 -0.82960 -0.78687 -0.74813 -0.69495 -0.68297 -0.65247 -0.58139 -0.56255 -0.54238 -0.49269 -0.45907 -0.44577 -0.42897 -0.42162 -0.39386 -0.39037 -0.38100 -0.36403 -0.35198 -0.33624 -0.32881 -0.31446 -0.31001 -0.28473 -0.26717 -0.25065 -0.22210 -0.18530 -0.17480 -0.03540 -0.02629 0.03013 0.05039 0.06455 0.09910 0.10092 0.12079 0.12581 0.13156 0.13905 0.14072 0.15441 0.17342 0.17960 0.18174 0.19407 0.19888 0.21814 0.22447 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 0.74101 1.22739 0.97736 1.00743 1.07572 0.84019 1.78937 1.79684 1.81116 0.21180 0.21118 0.20896 0.59133 0.68044 0.86236 0.25889 0.56146 0.92113 1.15943 0.83092 0.84484 0.81469 0.94333 1.03976 1.07052 0.14608 0.34727 0.35614 1.17429 0.81406 0.72567 0.63569 0.88597 0.89249 0.83899 0.09636 0.18330 0.04267 1.17425 0.81420 0.72331 0.61430 0.90072 0.87504 0.90546 0.18734 0.06060 0.19011 1.17432 0.81391 0.75332 0.34116 0.91262 0.90299 0.79558 -0.15254 -0.41683 0.18704 1.17422 0.81421 0.71761 0.77239 0.85521 0.88219 0.95506 0.14619 0.13269 0.25198 1.17435 0.81383 0.73642 0.74315 0.89943 0.90626 0.80318 0.06708 0.04760 0.26925 1.17436 0.81402 0.75337 0.53221 0.92822 0.93073 0.77230 0.01712 0.22025 0.25645 1.17433 0.81406 0.75163 0.51662 0.90890 0.94451 0.78232 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1.486549 0.000000 2.835309 2.474348 1.548967 0.000000 2.881482 2.457703 1.530445 2.573318 0.000000 1.892755 2.967403 2.547720 1.531573 3.077061 0.000000 1.830399 3.399184 2.606176 3.008939 1.421561 2.874707 0.000000 4.170303 3.221307 2.527147 3.832043 1.419431 4.489004 2.437961 0.000000 2.760008 4.608901 3.894509 4.408271 2.461546 4.208571 1.420147 2.803781 0.000000 4.666091 4.480047 3.847205 5.011589 2.475027 5.446629 2.840019 1.409906 2.445160 0.000000 4.096235 5.049222 4.379141 5.238486 2.850640 5.325289 2.458097 2.435168 1.408604 1.415396 0.000000 4.268255 2.163601 1.116393 2.158721 2.135084 3.487019 3.400248 2.619122 4.548163 4.001801 4.789564 0.000000 3.809701 2.695675 2.173502 1.109002 3.511306 2.157161 4.089425 4.651290 5.496905 5.929069 6.277262 2.483628 0.000000 2.989104 3.435234 2.189488 1.106826 2.846393 2.183236 3.146422 3.996158 4.413265 5.061791 5.227224 2.456082 1.786381 0.000000 2.414731 3.949463 3.520545 2.200422 4.105173 1.101990 3.779623 5.518652 5.028957 6.444708 6.232193 4.338060 2.502856 2.562483 0.000000 2.466182 2.553727 2.730171 2.168716 3.334546 1.101259 3.247460 4.666537 4.536176 5.643723 5.582880 3.757262 2.535604 3.090961 1.813784 0.000000 5.045902 3.226993 2.682385 4.127017 2.167219 5.033379 3.427465 1.098164 3.901827 2.174411 3.431962 2.381996 4.740198 4.332273 6.056358 5.148863 0.000000 4.371049 1.023697 2.124612 3.366531 2.539953 3.732948 3.499184 2.934030 4.478635 4.052916 4.706880 2.686787 3.703140 4.245682 4.774046 3.237795 2.906842 0.000000 4.779060 1.025429 2.126582 2.834525 3.371155 3.477150 4.369403 4.038650 5.613534 5.358273 6.026246 2.448568 2.636327 3.810180 4.300957 3.019857 3.826567 1.708155 0.000000 2.837928 5.454451 4.781026 5.053462 3.450613 4.583411 2.179065 3.899821 1.096045 3.438182 2.173428 5.508904 6.149281 5.009371 5.245298 4.935616 4.997845 5.366857 6.458477 0.000000 5.760813 5.255513 4.706459 5.963686 3.463382 6.496008 3.935056 2.179358 3.440598 1.095071 2.185735 4.687745 6.818957 5.994618 7.504456 6.659748 2.508191 4.723958 6.055461 4.347032 0.000000 4.928034 6.107541 5.474802 6.303801 3.946293 6.315029 3.446687 3.433708 2.170252 2.185142 1.095709 5.861243 7.355837 6.245296 7.178358 6.567970 4.345155 5.703804 7.088330 2.496051 2.526693 0.000000 1.4814787 0.8928687 0.6069921 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4100 LenP2D= 14233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.86D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -801.484663499463 -801.539102429868 -0.054438930405 -801.716358173440 -0.177255743572 -801.714417375078 0.001940798362 -801.722513985554 -0.008096610476 -801.723861847431 -0.001347861877 -801.723883603582 -0.000021756151 -801.723887544269 -0.000003940687 -801.723974936428 -0.000087392159 -801.723974862376 0.000000074052 -801.723975070604 -0.000000208228 -801.723975226519 -0.000000155915 -801.723975231245 -0.000000004727 -801.723975231441 -0.000000000196 -801.723975231456 -0.000000000015 -801.723975231455 0.000000000000 -801.723975231 16 7.991608564016e+02 -3.262544694710e+03 9.725392993284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53294362e-01 1.02082999e+00 4.40717735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007768567 -0.029185080 0.000194721 -0.003098053 0.001257301 -0.012997780 -0.003341587 -0.002606653 0.011928198 -0.000670817 0.002297938 0.002030569 -0.004748225 0.009746901 -0.001421525 -0.017950266 0.011151203 -0.004957886 0.004780269 0.002568750 0.000276676 -0.003576397 0.000535534 0.000152489 0.003883286 -0.009767955 -0.001086969 0.007848784 0.015931912 0.001281620 0.006316964 -0.010855508 -0.001449810 0.004496332 0.003457155 0.014042303 -0.005931564 0.004802648 -0.001260850 0.003061016 -0.002269884 0.004180844 -0.001229047 -0.006750341 0.002521132 0.000526616 0.004580564 -0.004513050 -0.003556632 0.006084433 0.002100826 0.010305341 0.002903330 -0.008727173 -0.013257376 0.000803807 -0.000934437 -0.002226238 -0.005671150 -0.001009357 0.005020953 0.004361132 0.000365792 0.005578072 -0.003376036 -0.000716334 0.029185080 0.007228145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.734587191142 -801.734615764001 -0.000028572859 -801.734615561581 0.000000202419 -801.734615998027 -0.000000436445 -801.734616030610 -0.000000032584 -801.734616040713 -0.000000010103 -801.734616040851 -0.000000000138 -801.734616040877 -0.000000000027 -801.734616040882 -0.000000000005 -801.734616041 9 7.985177530864e+02 -3.247057009173e+03 9.652700526138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.077959 -13.976436 -9.939621 -9.934601 -9.918117 -9.914056 -9.905360 -9.905295 -9.903583 -9.901923 -9.901255 -7.679390 -5.702553 -5.697551 -5.688759 -0.815307 -0.775847 -0.731848 -0.689561 -0.676501 -0.644981 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22.312152 22.532201 22.552661 22.575002 22.628576 22.662074 22.685964 22.695411 22.788272 31.476489 191.772691 121.095979 22.049568 15.959818 15.954789 15.957134 15.954653 15.956054 15.954710 15.954862 15.957189 15.955884 18.392276 17.452231 17.460189 17.472448 1.639238 1.614707 1.644782 1.682513 1.592623 1.792307 1.710435 1.460284 1.453649 1.544396 1.174081 1.169834 1.184564 1.280032 1.318688 1.266278 1.224308 1.453214 1.354349 1.089068 1.298566 1.256575 1.391123 1.566081 1.746715 1.276667 1.196410 1.620861 1.728745 1.410631 1.510338 1.912970 2.284164 1.236815 1.539822 1.190745 1.364423 1.196600 1.243232 1.235929 1.230333 1.307203 1.167890 1.439599 1.362843 1.348129 1.468175 1.234828 1.308973 1.096824 1.256329 1.395282 1.233353 1.366358 1.332314 1.350258 1.555920 1.561916 1.462244 1.600449 1.667110 1.760342 1.616267 1.864679 1.921675 2.044097 1.848970 2.367722 2.232827 2.091822 1.955550 1.985055 2.330797 1.905434 1.834525 2.327617 2.091958 1.895405 2.291777 2.257593 3.477730 2.569152 2.432953 2.088032 2.373372 2.021848 2.382322 2.472677 2.417764 2.850850 3.065630 2.995737 3.000578 2.955813 3.021156 2.878165 2.963339 3.012924 2.938714 2.788967 2.731374 2.777876 2.745368 2.759919 2.894578 3.010627 2.706299 2.939668 3.110103 3.050672 13.843740 13.884631 13.876994 29.800863 57.409516 57.414367 57.407545 57.405054 57.400648 57.383806 57.397247 57.390042 57.383536 80.073501 495.318698 7.985177530864D+02 PT727.700S 2017-06-14T01:45:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N C C C C C C C C C H H H H H H H H H H H 0.225978 -0.552983 -0.289497 -0.445332 0.688438 -0.701761 -0.460550 -0.399034 -0.265784 -0.259690 -0.235429 0.223881 0.210247 0.239350 0.259110 0.294879 0.232914 0.267347 0.256922 0.244001 0.231986 0.235006 0.00000 -9.91406 -9.90536 -9.90529 -9.90358 -9.90192 -9.90126 -7.67939 -5.70255 -5.69755 -5.68876 -0.81531 -0.77585 -0.73185 -0.68956 -0.67650 -0.64498 -0.57673 -0.55556 -0.53947 -0.49150 -0.45903 -0.43532 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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 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 -88.07796 -13.97644 -9.93962 -9.93460 -9.91812 -9.91406 -9.90536 -9.90529 -9.90358 -9.90192 -9.90126 -7.67939 -5.70255 -5.69755 -5.68876 -0.81531 -0.77585 -0.73185 -0.68956 -0.67650 -0.64498 -0.57673 -0.55556 -0.53947 -0.49150 -0.45903 -0.43532 -0.43147 -0.41802 -0.38943 -0.38669 -0.37640 -0.35763 -0.34801 -0.32993 -0.32680 -0.31171 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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 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 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 0.74104 1.22734 0.97801 1.00729 1.07704 0.86187 1.78883 1.79576 1.81092 0.21217 0.21160 0.20930 0.57974 0.66227 0.85504 0.29801 0.57897 0.93808 1.15932 0.83117 0.82873 0.78940 0.98299 1.11099 0.97971 0.23024 0.45858 0.26219 1.17437 0.81409 0.72660 0.62917 0.87470 0.88598 0.82394 0.06442 0.16361 0.04640 1.17430 0.81421 0.72492 0.61709 0.89617 0.86869 0.89497 0.18138 0.06124 0.17058 1.17435 0.81394 0.75095 0.38017 0.90503 0.89425 0.79453 -0.12636 -0.37271 0.19169 1.17434 0.81419 0.72018 0.77653 0.81868 0.87061 0.94841 0.15839 0.13879 0.23773 1.17442 0.81385 0.73544 0.75919 0.88660 0.89043 0.79322 0.05957 0.03553 0.26358 1.17440 0.81404 0.75285 0.54519 0.92034 0.92294 0.76828 0.01387 0.22447 0.25884 1.17436 0.81408 0.75146 0.52967 0.90051 0.93611 0.78175 -0.04319 0.17748 0.23627 1.17439 0.81417 0.75182 0.52157 0.92529 0.91291 0.77472 0.09274 0.04520 0.24486 1.17442 0.81416 0.75596 0.53015 0.93314 0.90973 0.75917 0.12529 -0.00312 0.23530 0.51714 0.26467 0.51222 0.28145 0.51011 0.26132 0.51103 0.23793 0.50431 0.20211 0.51641 0.24849 0.49841 0.20500 0.50255 0.23071 0.51459 0.24423 0.51608 0.25581 0.51588 0.25501 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 S N C C C C C C C C C H H H H H H H H H H H 0.166718 -0.633320 -0.203285 -0.403539 0.594175 -0.657854 -0.411830 -0.395212 -0.258509 -0.257675 -0.234200 0.218196 0.206323 0.228570 0.251036 0.293574 0.235102 0.296586 0.266742 0.241180 0.228108 0.229114 0.00000 -3.04489656e-01 1.04485158e+00 2.10334197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7739 2.6557 0.5346 2.8174 -62.6996 -68.6458 -76.7298 -3.3963 -2.2463 -0.3519 6.6588 0.7126 -7.3714 -3.3963 -2.2463 -0.3519 34.8414 59.0365 4.1797 12.0633 12.7525 3.2307 7.5213 17.2548 -3.3113 4.2634 -1381.4563 -872.3979 -196.7187 -46.8186 -11.1836 -77.8024 -30.4792 -5.9130 -31.4288 -350.8258 -311.2236 -182.1586 -2.7491 6.0602 -18.0760 0 -801.734616 8.033E-9 7.129E-5 4.9506578,0.5298293,-5.4804871,-2.52508,-1.6700655,-0.2616109 C01 [X(C9H11N1S1)] -0.3044897 1.0448516 0.2103342 @ -0.000262171 0.000041678 0.000032521 -0.000011084 0.000014480 -0.000143775 -0.000051677 -0.000023133 0.000140539 -0.000091038 0.000086405 0.000083208 0.000008341 0.000008406 -0.000051759 0.000290420 -0.000238785 -0.000068112 0.000089552 0.000048037 0.000014731 0.000022304 -0.000068821 -0.000019577 0.000065506 0.000039538 0.000007357 0.000011584 0.000071852 0.000019196 -0.000025152 -0.000046418 -0.000006299 0.000054485 0.000017194 -0.000021630 0.000014176 0.000002065 -0.000017477 0.000009374 -0.000026329 -0.000014713 -0.000051136 0.000006497 -0.000006549 -0.000031309 0.000054587 0.000012094 -0.000019336 0.000021318 0.000016637 0.000025926 0.000002758 0.000000898 -0.000021263 0.000021336 0.000034035 -0.000032084 -0.000017299 0.000000498 -0.000002182 -0.000001081 -0.000017893 0.000006763 -0.000014286 0.000006068 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000085921 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20466.inp" -scrdir="/scratch/" chk=000085921-Freq.chk nprocshared=8 mem=31GB #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 000085921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 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 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| 0.000354 0.000091 0.016371 0.005853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.5346093010 140 320 140 44 44 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 22 22 22 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 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.960898 0.000000 3.316416 1.486548 0.000000 2.835308 2.474347 1.548967 0.000000 2.881482 2.457703 1.530446 2.573318 0.000000 1.892755 2.967403 2.547721 1.531573 3.077062 0.000000 1.830399 3.399184 2.606176 3.008939 1.421561 2.874708 0.000000 4.170303 3.221307 2.527148 3.832043 1.419432 4.489005 2.437960 0.000000 2.760007 4.608901 3.894509 4.408271 2.461546 4.208571 1.420146 2.803780 0.000000 4.666090 4.480046 3.847205 5.011589 2.475027 5.446629 2.840018 1.409905 2.445160 0.000000 4.096235 5.049222 4.379141 5.238486 2.850640 5.325290 2.458096 2.435168 1.408604 1.415397 0.000000 4.268255 2.163601 1.116393 2.158722 2.135084 3.487020 3.400247 2.619122 4.548162 4.001800 4.789563 0.000000 3.809702 2.695674 2.173502 1.109003 3.511306 2.157162 4.089426 4.651291 5.496904 5.929069 6.277262 2.483628 0.000000 2.989103 3.435233 2.189488 1.106825 2.846393 2.183236 3.146422 3.996159 4.413265 5.061791 5.227224 2.456082 1.786380 0.000000 2.414731 3.949462 3.520545 2.200422 4.105173 1.101990 3.779623 5.518652 5.028957 6.444708 6.232193 4.338060 2.502857 2.562482 0.000000 2.466182 2.553727 2.730171 2.168716 3.334546 1.101259 3.247460 4.666537 4.536176 5.643723 5.582881 3.757263 2.535605 3.090961 1.813784 0.000000 5.045902 3.226993 2.682385 4.127017 2.167219 5.033379 3.427465 1.098164 3.901826 2.174411 3.431963 2.381996 4.740198 4.332273 6.056357 5.148863 0.000000 4.371049 1.023697 2.124612 3.366531 2.539953 3.732948 3.499183 2.934030 4.478635 4.052916 4.706879 2.686787 3.703140 4.245682 4.774046 3.237796 2.906842 0.000000 4.779060 1.025429 2.126582 2.834526 3.371155 3.477150 4.369403 4.038651 5.613534 5.358273 6.026246 2.448568 2.636328 3.810180 4.300958 3.019858 3.826567 1.708154 0.000000 2.837928 5.454451 4.781027 5.053462 3.450614 4.583412 2.179066 3.899821 1.096045 3.438182 2.173428 5.508904 6.149281 5.009371 5.245299 4.935617 4.997846 5.366858 6.458478 0.000000 5.760812 5.255513 4.706459 5.963686 3.463382 6.496008 3.935055 2.179358 3.440598 1.095071 2.185736 4.687745 6.818957 5.994618 7.504456 6.659748 2.508190 4.723958 6.055461 4.347032 0.000000 4.928033 6.107541 5.474802 6.303800 3.946293 6.315030 3.446687 3.433707 2.170252 2.185142 1.095709 5.861243 7.355837 6.245296 7.178358 6.567970 4.345154 5.703803 7.088329 2.496051 2.526693 0.000000 C9H11NS 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 0 154.16799999999995 AuxInfo=1/0/N:10,11,8,9,4,6,5,3,7,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22SNCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4814789 0.8928688 0.6069921 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= 4278 NPrTT= 21173 LenC2= 4100 LenP2D= 14233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.86D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -801.510501249744 -801.554664431553 -0.044163181809 -801.725611892261 -0.170947460707 -801.724243151577 0.001368740684 -801.732601706910 -0.008358555334 -801.734540684158 -0.001938977248 -801.734562762630 -0.000022078471 -801.734568044413 -0.000005281783 -801.734642105861 -0.000074061448 -801.734642006766 0.000000099095 -801.734642307559 -0.000000300794 -801.734642494203 -0.000000186644 -801.734642501695 -0.000000007492 -801.734642501899 -0.000000000204 -801.734642501948 -0.000000000049 -801.734642501960 -0.000000000011 -801.734642502 16 7.985176805855e+02 -3.247057024654e+03 9.652700922651e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.99D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 4.82D+01 1.08D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.44D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.13D-04 1.17D-03. 41 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.23D-08 1.48D-05. 3 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.32D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 8.63D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.283 -2.867 123.087 -1.016 -4.526 66.662 289.530 -12.212 250.072 -0.839 -15.132 106.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.500S 2017-06-14T01:47:22.000+02:00 -88.07796 -13.97642 -9.93963 -9.93460 -9.91813 -9.91405 -9.90536 -9.90529 -9.90358 -9.90193 -9.90125 -7.67939 -5.70255 -5.69755 -5.68876 -0.81531 -0.77585 -0.73185 -0.68956 -0.67650 -0.64498 -0.57673 -0.55556 -0.53947 -0.49150 -0.45903 -0.43532 -0.43147 -0.41802 -0.38943 -0.38669 -0.37640 -0.35763 -0.34801 -0.32993 -0.32680 -0.31171 -0.30742 -0.28235 -0.26632 -0.24746 -0.22360 -0.18255 -0.17443 -0.03909 -0.03163 0.01423 0.03721 0.06854 0.09205 0.10341 0.11564 0.12132 0.13453 0.13573 0.13986 0.15195 0.16335 0.17297 0.17725 0.18413 0.19101 0.20810 0.21990 0.23226 0.24197 0.26843 0.27785 0.28745 0.29182 0.29689 0.32115 0.32492 0.33710 0.35079 0.36190 0.36818 0.37206 0.37743 0.39313 0.40337 0.41685 0.42112 0.43098 0.44171 0.44683 0.46771 0.48371 0.49731 0.51660 0.52179 0.53852 0.57029 0.58409 0.61149 0.62189 0.63253 0.67668 0.68403 0.70744 0.71384 0.74661 0.79162 0.80156 0.88177 0.91673 0.93363 0.95484 0.97237 0.97627 0.99116 0.99893 1.02598 1.05917 1.10626 1.11877 1.14441 1.15873 1.17521 1.21264 1.27448 1.28898 1.35153 1.42040 1.48763 5.14137 5.16727 5.26788 7.50921 22.31215 22.53219 22.55266 22.57500 22.62857 22.66207 22.68597 22.69541 22.78827 31.47650 191.77269 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 S N C C C C C C C C C H H H H H H H H H H H 0.166693 -0.633229 -0.203453 -0.403384 0.594179 -0.658084 -0.411765 -0.395155 -0.258543 -0.257669 -0.234211 0.218196 0.206340 0.228587 0.251074 0.293641 0.235095 0.296563 0.266733 0.241186 0.228095 0.229111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.166693 -0.069934 0.014743 0.031543 0.594179 -0.113369 -0.411765 -0.160059 -0.017358 -0.029574 -0.005099 0.00000 2.04797807e-01 1.07765225e+00 -1.59998163e-01 1.57283300e+02 -2.86680631e+00 1.23086664e+02 -1.01584778e+00 -4.52620934e+00 6.66618451e+01 -5.4362 0.0007 0.0019 0.0032 6.3939 16.0716 63.1408 113.0957 179.7916 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 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 63.0448 113.0872 179.7861 207.0095 242.3744 296.1098 326.5487 343.3790 383.5574 433.3830 465.1511 516.3930 545.5940 567.5518 631.0271 651.5459 677.4470 738.2351 759.1395 786.6529 865.8961 879.9027 930.5660 946.1932 946.7410 979.1174 1032.2582 1045.0054 1061.9439 1068.3676 1124.6342 1151.2398 1156.6217 1173.1064 1189.6151 1219.8463 1261.2884 1296.1163 1312.7631 1351.4981 1372.8662 1382.9907 1424.8040 1430.2764 1451.9909 1467.4794 1576.8514 1600.0400 1626.6925 2884.5276 2982.1285 3036.7630 3047.4739 3108.5878 3116.8346 3126.3583 3142.4414 3162.7876 3454.0122 3592.0618 3.7035 3.9851 3.9277 1.1995 2.2361 4.0751 4.0410 3.4707 3.9247 4.7621 3.2740 3.6011 2.3484 1.6346 5.4717 4.4892 3.3866 3.1211 1.4446 2.8307 1.3855 3.1313 1.9986 1.4200 1.8022 1.3205 3.6839 3.0161 1.9266 1.9403 1.7002 1.4538 1.2547 1.0671 1.4148 1.5142 1.4461 1.2033 1.3910 1.5571 2.3799 2.7799 1.2389 1.7412 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