Gaussian 09 GINC-KIMIK2020 CBGUSER 000138219 EM64L-G09RevD.01 11-Jul-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 120.107 0 1 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000138219.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 000138219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 2 3 5 11 4 12 13 4 14 15 16 17 6 7 8 18 9 19 10 20 10 21 22 1.5428 1.5429 1.566 1.1011 1.543 1.0933 1.0967 1.5429 1.0967 1.0933 1.0927 1.096 1.395 1.395 1.3948 1.0865 1.3948 1.0861 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 4 4 14 2 2 2 3 3 16 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 11 5 11 11 4 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 6 7 7 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 87.1672 116.8282 111.3651 116.8515 111.5182 111.1343 87.1593 115.9076 115.6114 115.3526 112.6273 108.9615 87.1574 115.0252 115.882 113.2789 115.3777 108.9338 87.1631 115.8747 113.7933 115.8593 113.7872 109.1278 119.7636 120.2383 119.9979 119.9984 120.693 119.3081 119.9955 121.179 118.8217 120.0015 120.0064 119.9921 120.0046 120.0139 119.9812 120.0021 119.9949 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 7 7 1 1 6 6 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 15 6 7 6 7 6 7 3 16 17 3 16 17 3 16 17 2 16 17 2 16 17 2 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 22 -25.0905 -141.9954 88.7001 -143.8906 99.2045 -30.1 86.9332 -29.9718 -159.2763 25.0913 -89.3341 142.0188 143.8699 29.4444 -99.2027 -86.7831 158.7914 30.1443 149.8274 -29.9971 48.6429 -131.1816 -80.8864 99.2891 25.0908 142.5631 -89.7121 142.5147 -100.0131 27.7117 -91.5378 25.9344 153.6592 -25.0891 -142.5757 89.7196 90.9963 -26.4903 -154.195 -142.4881 100.0253 -27.6794 -179.8327 0.4284 -0.0078 -179.7467 179.8315 -0.8919 0.0074 179.284 0.0042 -179.9262 179.7467 -0.1837 -0.0034 179.8248 -179.297 0.5312 -0.0002 -179.944 179.9302 -0.0136 -0.0002 179.9436 -179.8285 0.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3570 NPrTT= 18012 LenC2= 3454 LenP2D= 12437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.32D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00351 0.01374 0.01869 0.02151 0.02157 0.02157 0.02158 0.02160 0.02160 0.02181 0.02199 0.02246 0.02981 0.04025 0.04608 0.04690 0.04743 0.04770 0.05735 0.06133 0.06309 0.06437 0.07676 0.08187 0.08325 0.10222 0.15769 0.15875 0.16000 0.16002 0.16023 0.20808 0.21488 0.21986 0.22088 0.23151 0.24324 0.25893 0.27319 0.28920 0.29746 0.33598 0.34042 0.34089 0.34431 0.34460 0.34515 0.35215 0.35221 0.35270 0.35276 0.35377 0.35674 0.42202 0.42791 0.44934 0.46172 0.46535 0.51803 RFO step: Lambda=-9.05229248D-09. 1 2 0.00066331 0.00000024 0.00000018 0.00000004 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 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.97350 2.97455 2.86577 2.09661 2.96346 2.08415 2.08774 2.96338 2.08761 2.08418 2.08261 2.08694 2.68255 2.68202 2.67062 2.07284 2.67099 2.07266 2.67292 2.07168 2.67265 2.07169 2.07090 1.54390 2.09209 1.90187 2.09072 1.90122 1.90396 1.54450 2.05333 1.94109 2.04989 1.95058 1.90297 1.54418 1.94009 2.05360 1.95108 2.04970 1.90351 1.55089 2.04392 1.95338 2.04417 1.95394 1.89885 2.10781 2.10937 2.06581 2.11044 2.08329 2.08945 2.11027 2.08385 2.08905 2.09762 2.09169 2.09387 2.09781 2.09166 2.09371 2.08440 2.09931 2.09947 -0.31263 -2.41488 1.65619 -2.47500 1.70594 -0.50618 1.59867 -0.50359 -2.71570 0.31264 -1.65646 2.41456 2.47617 0.50708 -1.70509 -1.59928 2.71481 0.50264 2.53479 -0.62835 0.66661 -2.49653 -1.53985 1.58020 0.31379 2.41056 -1.66312 2.41909 -1.76733 0.44218 -1.64603 0.45074 2.66024 -0.31368 -2.41023 1.66270 1.64499 -0.45156 -2.66181 -2.41905 1.76759 -0.44267 3.11587 -0.02877 -0.00470 3.13384 -3.11584 0.02844 0.00472 -3.13419 0.00151 3.14075 -3.13702 0.00222 -0.00155 -3.14067 3.13735 -0.00177 0.00176 3.13935 -3.13747 0.00012 -0.00174 -3.13933 3.13738 -0.00021 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00001 0.00003 0.00008 -0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00006 -0.00005 0.00012 -0.00007 -0.00001 0.00015 -0.00016 0.00002 -0.00009 0.00007 0.00002 -0.00016 0.00019 -0.00010 0.00005 -0.00001 -0.00005 0.00010 -0.00018 0.00013 -0.00015 0.00009 0.00003 -0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00010 -0.00017 0.00002 -0.00004 -0.00011 0.00010 0.00004 -0.00003 0.00004 0.00016 0.00016 -0.00001 0.00012 0.00011 -0.00004 0.00008 0.00008 -0.00080 -0.00084 -0.00076 -0.00081 -0.00081 -0.00086 0.00003 0.00018 0.00023 0.00020 0.00035 0.00040 0.00022 0.00037 0.00043 -0.00003 -0.00015 -0.00027 -0.00021 -0.00033 -0.00045 -0.00028 -0.00040 -0.00051 0.00003 0.00005 0.00007 0.00009 -0.00004 -0.00003 -0.00009 -0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00008 -0.00010 -0.00008 -0.00010 0.00007 0.00008 0.00007 0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00000 0.00001 0.00007 0.00001 -0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00002 -0.00004 0.00003 0.00002 -0.00007 0.00006 -0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00023 -0.00025 -0.00023 -0.00026 -0.00028 -0.00027 -0.00024 -0.00027 -0.00025 0.00023 0.00028 0.00027 0.00020 0.00025 0.00025 0.00025 0.00029 0.00029 -0.00036 -0.00021 -0.00030 -0.00016 -0.00036 -0.00022 0.00023 0.00026 0.00033 0.00026 0.00029 0.00036 0.00030 0.00034 0.00040 -0.00023 -0.00028 -0.00030 -0.00029 -0.00034 -0.00036 -0.00026 -0.00031 -0.00033 -0.00001 0.00000 -0.00015 -0.00013 0.00001 -0.00001 0.00015 0.00013 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00006 0.00002 -0.00004 0.00017 0.00006 0.00011 0.00000 -0.00016 -0.00005 -0.00010 0.00001 -0.00002 -0.00009 0.00000 0.00003 0.00006 -0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00003 0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00007 0.00002 0.00013 -0.00009 -0.00002 0.00017 -0.00023 0.00004 -0.00009 0.00008 0.00002 -0.00021 0.00021 -0.00014 0.00008 0.00001 -0.00011 0.00016 -0.00021 0.00018 -0.00021 0.00012 0.00008 -0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00026 -0.00035 -0.00040 -0.00023 -0.00032 -0.00037 -0.00014 -0.00022 -0.00027 0.00027 0.00044 0.00043 0.00019 0.00036 0.00036 0.00020 0.00037 0.00037 -0.00115 -0.00106 -0.00106 -0.00097 -0.00118 -0.00108 0.00025 0.00044 0.00056 0.00045 0.00064 0.00076 0.00053 0.00071 0.00083 -0.00026 -0.00043 -0.00057 -0.00050 -0.00067 -0.00081 -0.00054 -0.00071 -0.00085 0.00002 0.00005 -0.00007 -0.00004 -0.00003 -0.00004 0.00006 0.00006 0.00000 0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00008 -0.00005 0.00003 -0.00010 -0.00010 0.00003 -0.00003 0.00010 2.97349 2.97446 2.86577 2.09664 2.96352 2.08411 2.08778 2.96339 2.08766 2.08415 2.08258 2.08698 2.68253 2.68205 2.67064 2.07284 2.67094 2.07267 2.67289 2.07168 2.67267 2.07169 2.07091 1.54385 2.09205 1.90194 2.09074 1.90135 1.90387 1.54448 2.05350 1.94086 2.04993 1.95049 1.90306 1.54420 1.93988 2.05381 1.95094 2.04978 1.90352 1.55077 2.04408 1.95317 2.04435 1.95374 1.89896 2.10789 2.10934 2.06576 2.11046 2.08331 2.08941 2.11031 2.08379 2.08908 2.09763 2.09165 2.09390 2.09781 2.09168 2.09369 2.08439 2.09934 2.09945 -0.31289 -2.41522 1.65579 -2.47523 1.70562 -0.50655 1.59853 -0.50381 -2.71598 0.31290 -1.65602 2.41499 2.47636 0.50744 -1.70473 -1.59908 2.71518 0.50301 2.53364 -0.62941 0.66554 -2.49750 -1.54102 1.57912 0.31404 2.41100 -1.66256 2.41954 -1.76669 0.44293 -1.64551 0.45145 2.66107 -0.31394 -2.41066 1.66214 1.64449 -0.45223 -2.66262 -2.41959 1.76687 -0.44351 3.11589 -0.02872 -0.00477 3.13380 -3.11587 0.02841 0.00478 -3.13413 0.00151 3.14081 -3.13705 0.00224 -0.00153 -3.14071 3.13737 -0.00181 0.00184 3.13930 -3.13745 0.00002 -0.00184 -3.13930 3.13735 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002901 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.696382e-08 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 2 3 5 11 4 12 13 4 14 15 16 17 6 7 8 18 9 19 10 20 10 21 22 1.5735 1.5741 1.5165 1.1095 1.5682 1.1029 1.1048 1.5682 1.1047 1.1029 1.1021 1.1044 1.4195 1.4193 1.4132 1.0969 1.4134 1.0968 1.4144 1.0963 1.4143 1.0963 1.0959 -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 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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 1 4 4 14 2 2 2 3 3 16 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 11 5 11 11 4 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 6 7 7 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 88.4592 119.8677 108.9691 119.7895 108.9319 109.0888 88.4932 117.647 111.2163 117.4498 111.7597 109.0324 88.4749 111.1588 117.6624 111.7884 117.4393 109.063 88.8592 117.1077 111.9204 117.1221 111.9527 108.7959 120.7688 120.8578 118.3622 120.9193 119.3638 119.7167 120.9098 119.396 119.694 120.185 119.8448 119.9701 120.1956 119.8433 119.9609 119.4275 120.2813 120.2908 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 7 7 1 1 6 6 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 4 14 15 4 14 15 4 14 15 6 7 6 7 6 7 3 16 17 3 16 17 3 16 17 2 16 17 2 16 17 2 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 -17.9121 -138.3622 94.8928 -141.8069 97.743 -29.002 91.5968 -28.8533 -155.5983 17.9128 -94.9079 138.3442 141.8742 29.0535 -97.6944 -91.6322 155.5471 28.7992 145.2326 -36.0018 38.1937 -143.0408 -88.2267 90.5388 17.9789 138.1149 -95.2897 138.6034 -101.2605 25.3349 -94.3108 25.8253 152.4207 -17.9725 -138.0959 95.2658 94.251 -25.8724 -152.5107 -138.6013 101.2754 -25.3629 178.5265 -1.6483 -0.2693 179.5559 -178.5243 1.6297 0.2704 -179.5756 0.0866 179.9516 -179.738 0.127 -0.0888 -179.9471 179.7568 -0.1016 0.1008 179.8715 -179.764 0.0067 -0.0997 -179.8704 179.7584 -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|-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 0 120.107 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542842 0.000000 1.542943 2.127378 0.000000 2.127246 1.542974 1.542928 0.000000 1.565951 2.648271 2.648688 3.539726 0.000000 2.562635 3.869799 3.145273 4.422411 1.395000 0.000000 2.568709 3.043641 3.784905 4.324624 1.394958 2.416149 0.000000 3.850519 5.018552 4.480907 5.723326 2.416012 1.394793 2.789798 0.000000 3.854528 4.412987 4.950821 5.648086 2.415936 2.789712 1.394788 2.415949 0.000000 4.355636 5.237888 5.233289 6.239228 2.789697 2.415887 2.415959 1.394812 1.394856 0.000000 1.101132 2.197882 2.199893 2.597124 2.215427 3.029668 3.164109 4.307097 4.402664 4.863464 0.000000 2.247175 1.093341 3.083948 2.240728 3.285978 4.601992 3.411261 5.691715 4.780638 5.764879 2.477119 0.000000 2.246336 1.096726 2.655173 2.210360 2.820966 4.031039 2.888710 4.992599 4.125745 5.031141 3.126302 1.782541 0.000000 2.239417 2.655883 1.096686 2.218290 2.808574 3.096183 3.846915 4.265503 4.837994 5.010414 3.121958 3.731814 2.749470 0.000000 2.246947 3.083917 1.093318 2.240967 3.286084 3.440292 4.575239 4.796444 5.665866 5.756633 2.480002 3.908695 3.731023 1.782182 0.000000 3.086076 2.246427 2.246204 1.092731 4.333062 5.172056 5.010678 6.407373 6.277816 6.883661 3.676664 2.910471 2.482675 2.495109 2.910598 0.000000 2.647244 2.224105 2.223990 1.096044 4.197941 5.052615 5.024589 6.407518 6.385420 6.977001 2.665305 2.499257 3.105538 3.112675 2.499413 1.783333 0.000000 2.759895 4.187951 2.913928 4.368270 2.161871 1.086465 3.405340 2.146960 3.876114 3.395745 3.079245 4.985410 4.501614 2.913442 2.868170 5.115671 4.892301 0.000000 2.778402 2.721612 4.059734 4.200935 2.166622 3.408153 1.086097 3.875684 2.141410 3.392071 3.317711 2.806856 2.493890 4.227938 4.954549 4.832246 4.850493 4.315112 0.000000 4.715922 5.966238 5.150847 6.514681 3.400241 2.154058 3.875821 1.086023 3.400057 2.153923 5.107205 6.684840 5.966107 4.871500 5.293911 7.174856 7.170990 2.469751 4.961685 0.000000 4.721956 5.044084 5.866823 6.397356 3.400322 3.875841 2.154222 3.400076 1.086132 2.153937 5.250023 5.265038 4.641519 5.745363 6.648905 6.968927 7.136185 4.962234 2.461713 4.296816 0.000000 5.441725 6.292625 6.287274 7.308700 3.875786 3.400073 3.400184 2.154007 2.154133 1.086089 5.929476 6.795471 6.023403 6.001663 6.785794 7.920647 8.060993 4.290694 4.285766 2.480655 2.480709 0.000000 3.5338934 0.8254141 0.6990626 -9.89153 -9.89150 -9.88487 -9.88439 -9.88407 -0.78791 -0.76822 -0.67655 -0.67258 -0.59090 -0.58781 -0.53763 -0.52643 -0.49032 -0.46363 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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 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 -9.90196 -9.90068 -9.89502 -9.89487 -9.89327 -9.89153 -9.89150 -9.88487 -9.88439 -9.88407 -0.78791 -0.76822 -0.67655 -0.67258 -0.59090 -0.58781 -0.53763 -0.52643 -0.49032 -0.46363 -0.43063 -0.41177 -0.39810 -0.38701 -0.36997 -0.35161 -0.34042 -0.32392 -0.30760 -0.30640 -0.29345 -0.27653 -0.25902 -0.25728 -0.22173 -0.21145 -0.02816 -0.02386 0.07501 0.08739 0.09569 0.10642 0.11254 0.12555 0.14104 0.14543 0.15770 0.15969 0.17595 0.18260 0.18512 0.19981 0.21296 0.22265 0.23107 0.24160 0.24516 0.26127 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2.229780 2.230148 1.104361 4.251837 5.123992 5.121401 6.501497 6.499568 7.096678 2.820201 2.527738 3.110992 3.111709 2.528170 1.794007 0.000000 2.755352 4.189362 2.831243 4.324050 2.178384 1.096899 3.433198 2.176530 3.916793 3.442521 3.157690 5.040569 4.427980 2.664307 2.868542 5.004769 4.937267 0.000000 2.757457 2.812340 4.175497 4.305168 2.178401 3.433373 1.096802 3.916946 2.176380 3.442383 3.188790 2.867626 2.615797 4.396002 5.038508 4.971145 4.933255 4.341512 0.000000 4.729118 6.028704 5.175639 6.540093 3.453947 2.177404 3.916431 1.096286 3.437813 2.179850 5.141851 6.781651 5.965917 4.800864 5.363858 7.144889 7.261768 2.502546 5.013216 0.000000 4.730116 5.166234 6.017745 6.527304 3.453747 3.916188 2.177569 3.437780 1.096292 2.179628 5.160879 5.365154 4.775975 5.940073 6.778270 7.121002 7.258769 5.013069 2.502295 4.346295 0.000000 5.465947 6.407559 6.405763 7.409594 3.949692 3.445229 3.445456 2.182850 2.182822 1.095876 5.907520 6.915771 6.109071 6.105421 6.912905 8.004238 8.190690 4.348310 4.348171 2.514690 2.514554 0.000000 3.4587327 0.8053717 0.6789988 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= 123 123 123 123 123 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 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= 3570 NPrTT= 18012 LenC2= 3450 LenP2D= 12391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.482998208964 -387.552597641120 -0.069599432155 -387.679634350462 -0.127036709343 -387.680265103611 -0.000630753148 -387.681321751808 -0.001056648198 -387.681329593560 -0.000007841752 -387.681341935562 -0.000012342002 -387.681267832261 0.000074103300 -387.681268049871 -0.000000217609 -387.681268061817 -0.000000011946 -387.681268111094 -0.000000049277 -387.681268114755 -0.000000003661 -387.681268114890 -0.000000000135 -387.681268114911 -0.000000000022 -387.681268114901 0.000000000010 -387.681268115 15 3.860773224402e+02 -1.876003548682e+03 6.139655969189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104333. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89829402e-01 1.18727481e-02 -2.90391604e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.048794244 -0.005342251 0.019444491 0.012144861 -0.017568793 -0.018042854 0.011119521 0.022649624 -0.012427137 0.009975081 -0.001986531 0.019979473 0.044736666 0.001413883 -0.013850265 -0.000620348 0.009989903 -0.000941231 0.000248847 -0.010003346 -0.000733627 -0.005483662 0.009971048 0.000664705 -0.005884365 -0.009269740 0.001341316 -0.013933550 -0.000791474 0.002676927 0.000380887 0.000612577 -0.002387539 0.000372331 -0.008486941 -0.002394212 -0.004749990 0.002315617 0.002997417 -0.003949143 -0.003036761 0.002544909 0.000323026 0.008847629 -0.000235711 0.006536285 -0.000552780 0.004227941 0.000895052 0.000652678 -0.004537940 0.004828439 0.005197630 -0.000707636 0.005740219 -0.004351956 -0.000346155 -0.003766922 0.005892615 0.000481212 -0.003326170 -0.006000877 0.000878941 -0.006792821 -0.000151754 0.001366977 0.048794244 0.011197558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.691017900301 -387.691036188945 -0.000018288645 -387.691036201189 -0.000000012243 -387.691036229419 -0.000000028231 -387.691036242086 -0.000000012666 -387.691036242968 -0.000000000882 -387.691036242979 -0.000000000011 -387.691036242980 -0.000000000002 -387.691036243 8 3.855402836818e+02 -1.863905742532e+03 6.082346147022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31103444. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -9.906971 -9.903350 -9.900723 -9.900693 -9.899168 -9.897311 -9.897290 -9.891257 -9.890545 -9.890519 -0.777623 -0.754930 -0.675530 -0.667039 -0.589804 -0.589363 -0.535157 -0.525339 -0.486013 -0.458252 -0.427603 -0.413711 -0.395183 -0.386321 -0.366215 -0.350041 -0.337035 -0.320012 -0.308536 -0.304437 -0.292497 -0.272040 -0.267047 -0.261337 -0.219441 -0.208389 -0.031823 -0.029794 0.070785 0.079567 0.091169 0.101465 0.110637 0.123945 0.136927 0.141720 0.147620 0.154969 0.171594 0.173108 0.183439 0.194103 0.218451 0.219033 0.227621 0.234930 0.236633 0.263126 0.267319 0.270883 0.279394 0.290612 0.305376 0.315393 0.316901 0.326593 0.337379 0.360215 0.360657 0.375364 0.381405 0.395172 0.395600 0.410222 0.411553 0.428667 0.431994 0.437643 0.455421 0.470391 0.475087 0.478635 0.493508 0.523089 0.542617 0.558672 0.623138 0.630484 0.645649 0.670520 0.673740 0.735734 0.747216 0.910291 0.916564 0.927926 0.940837 0.962888 0.979374 1.009848 1.038649 1.043739 1.050547 1.118607 1.130192 1.148123 1.168055 1.184782 1.228839 1.257354 1.276412 1.326064 1.475609 1.511910 22.325146 22.546247 22.554610 22.562330 22.591435 22.627393 22.674186 22.685518 22.712916 22.784854 15.955277 15.957711 15.956179 15.955664 15.956328 15.954165 15.955677 15.958649 15.957929 15.957980 1.410999 1.409529 1.581165 1.598887 1.365631 1.485497 1.467566 1.454928 1.242625 0.957034 0.952869 1.241676 1.346662 1.220604 1.186207 1.079538 1.001149 1.118359 1.273015 1.198146 1.319376 1.128407 1.432061 1.391246 1.129793 1.211613 1.363159 1.402872 1.106047 1.227136 1.193775 1.296279 1.121091 1.319392 1.112377 1.239417 1.207388 1.177793 1.279591 1.089749 1.406910 1.252705 0.916998 1.002744 1.091610 1.498874 1.490294 1.182810 1.189412 1.168689 1.718630 1.300692 1.213229 1.331179 1.283286 1.307322 1.423168 1.778621 1.771023 1.731270 1.661314 1.461143 1.448364 1.672430 1.796198 1.727343 2.027617 1.478644 2.209973 1.560746 1.941058 2.022064 3.086208 2.028939 2.106176 2.085317 1.950708 3.101568 2.111936 2.240427 1.882411 2.289064 2.809476 2.958292 2.928298 2.903055 2.989601 3.029249 3.113982 2.957203 2.941551 3.093748 2.765349 2.604748 2.591318 2.530992 2.534352 2.525690 2.860561 2.673507 2.764398 2.692018 2.884024 2.913643 57.409864 57.413286 57.415874 57.406693 57.399027 57.402428 57.383898 57.396028 57.372131 57.380239 3.855402836818D+02 PT677.500S 2017-07-11T16:28:40.000+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 C C C C C C C C C C H H H H H H H H H H H H -0.217960 -0.497177 -0.484805 -0.468854 0.423382 -0.401639 -0.420997 -0.241543 -0.241483 -0.247196 0.250590 0.227657 0.233482 0.235585 0.225330 0.232044 0.220110 0.238944 0.246265 0.228725 0.228727 0.230814 0.00000 -9.89731 -9.89729 -9.89126 -9.89055 -9.89052 -0.77762 -0.75493 -0.67553 -0.66704 -0.58980 -0.58936 -0.53516 -0.52534 -0.48601 -0.45825 -0.42760 -0.41371 -0.39518 -0.38632 -0.36622 -0.35004 -0.33703 -0.32001 -0.30854 -0.30444 -0.29250 -0.27204 -0.26705 -0.26134 -0.21944 -0.20839 -0.03182 -0.02979 0.07079 0.07957 0.09117 0.10147 0.11064 0.12395 0.13693 0.14172 0.14762 0.15497 0.17159 0.17311 0.18344 0.19410 0.21845 0.21903 0.22762 0.23493 0.23663 0.26313 0.26732 0.27088 0.27939 0.29061 0.30538 0.31539 0.31690 0.32659 0.33738 0.36022 0.36066 0.37536 0.38141 0.39517 0.39560 0.41022 0.41155 0.42867 0.43199 0.43764 0.45542 0.47039 0.47509 0.47863 0.49351 0.52309 0.54262 0.55867 0.62314 0.63048 0.64565 0.67052 0.67374 0.73573 0.74722 0.91029 0.91656 0.92793 0.94084 0.96289 0.97937 1.00985 1.03865 1.04374 1.05055 1.11861 1.13019 1.14812 1.16805 1.18478 1.22884 1.25735 1.27641 1.32606 1.47561 1.51191 22.32515 22.54625 22.55461 22.56233 22.59143 22.62739 22.67419 22.68552 22.71292 22.78485 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 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 -9.90697 -9.90335 -9.90072 -9.90069 -9.89917 -9.89731 -9.89729 -9.89126 -9.89055 -9.89052 -0.77762 -0.75493 -0.67553 -0.66704 -0.58980 -0.58936 -0.53516 -0.52534 -0.48601 -0.45825 -0.42760 -0.41371 -0.39518 -0.38632 -0.36622 -0.35004 -0.33703 -0.32001 -0.30854 -0.30444 -0.29250 -0.27204 -0.26705 -0.26134 -0.21944 -0.20839 -0.03182 -0.02979 0.07079 0.07957 0.09117 0.10147 0.11064 0.12395 0.13693 0.14172 0.14762 0.15497 0.17159 0.17311 0.18344 0.19410 0.21845 0.21903 0.22762 0.23493 0.23663 0.26313 0.26732 0.27088 0.27939 0.29061 0.30538 0.31539 0.31690 0.32659 0.33738 0.36022 0.36066 0.37536 0.38141 0.39517 0.39560 0.41022 0.41155 0.42867 0.43199 0.43764 0.45542 0.47039 0.47509 0.47863 0.49351 0.52309 0.54262 0.55867 0.62314 0.63048 0.64565 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17434 0.81405 0.72451 0.60989 0.86041 0.84558 0.90717 0.04420 0.08728 0.14780 1.17434 0.81424 0.72661 0.64105 0.84763 0.88357 0.90800 0.11771 0.15361 0.21127 1.17434 0.81424 0.72679 0.64037 0.84727 0.88615 0.90532 0.11632 0.16769 0.19798 1.17433 0.81427 0.72599 0.62850 0.88145 0.83097 0.92665 0.11723 0.09048 0.25117 1.17443 0.81392 0.75908 0.42062 0.90457 0.91651 0.75266 -0.11971 -0.22828 0.18993 1.17439 0.81405 0.75052 0.55678 0.91532 0.92848 0.76867 0.06152 0.18010 0.25005 1.17439 0.81404 0.75051 0.55748 0.91578 0.92821 0.76842 0.06512 0.17702 0.25202 1.17442 0.81413 0.75511 0.52117 0.91495 0.92984 0.75703 0.02732 0.08962 0.24717 1.17442 0.81413 0.75510 0.52121 0.91440 0.93062 0.75677 0.02354 0.09511 0.24525 1.17442 0.81418 0.75446 0.52983 0.93031 0.90850 0.76515 0.14967 -0.02807 0.24673 0.51341 0.24626 0.51737 0.25868 0.51282 0.26665 0.51277 0.26640 0.51738 0.25896 0.51667 0.25818 0.51433 0.27539 0.51703 0.24926 0.51714 0.24823 0.51653 0.26112 0.51653 0.26112 0.51622 0.25771 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 C C C C C C C C C C H H H H H H H H H H H H -0.215232 -0.478029 -0.476481 -0.441037 0.416273 -0.399878 -0.402987 -0.230771 -0.230556 -0.245174 0.240325 0.223949 0.220531 0.220829 0.223667 0.225157 0.210283 0.233717 0.234637 0.222350 0.222356 0.226069 0.00000 2.08865419e-01 5.03825416e-03 -3.98915107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5309 0.0128 -0.1014 0.5406 -56.3342 -56.0905 -62.9807 0.0652 -1.8755 0.1722 2.1342 2.3780 -4.5123 0.0652 -1.8755 0.1722 -34.3406 0.6479 -3.2082 -12.4813 0.1641 1.7992 5.2134 0.3233 -1.5743 -0.5916 -1705.4205 -418.6133 -117.7070 -4.2123 -26.4574 -4.4317 -4.7596 4.7776 -6.6197 -356.5364 -325.6043 -100.5841 -1.6430 -6.4890 -2.6487 0 -387.6910362 6.756E-9 1.485E-5 1.5867559,1.7679936,-3.3547495,0.0484758,-1.3943797,0.128032 C01 [X(C10H12)] 0.2088654 0.0050383 -0.0398915 @ 0.000007424 -0.000001189 0.000035100 0.000008615 -0.000002126 -0.000048870 0.000014950 0.000000696 -0.000046661 0.000007356 0.000008207 0.000060424 0.000017205 -0.000001730 -0.000015325 -0.000014111 -0.000009238 0.000006456 -0.000030926 0.000004373 0.000004133 -0.000000317 -0.000011295 0.000005377 0.000016370 -0.000001104 0.000000325 0.000001611 0.000003527 -0.000008725 -0.000008521 0.000003738 -0.000010283 0.000002356 0.000011934 0.000009223 -0.000008250 0.000011558 0.000008798 -0.000011046 -0.000009774 0.000013823 -0.000002986 -0.000002693 0.000017647 -0.000000391 0.000001830 -0.000011215 -0.000008358 0.000006396 -0.000018717 -0.000002968 0.000000093 0.000004929 0.000006730 0.000001490 -0.000003515 0.000000776 -0.000004383 0.000001717 0.000002487 -0.000001923 -0.000005522 0.000001990 -0.000008387 0.000000881 120.107 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138219 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24048.inp" -scrdir="/scratch/" chk=000138219-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 000138219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000065 0.000020 0.037096 0.013709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.873985e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.4398167923 124 288 124 36 36 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 0 120.107 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.573511 0.000000 1.574065 2.195545 0.000000 2.192122 1.568195 1.568153 0.000000 1.516498 2.674394 2.673820 3.558101 0.000000 2.552931 3.904179 3.143845 4.429747 1.419547 0.000000 2.553812 3.134576 3.894855 4.418966 1.419264 2.437945 0.000000 3.855072 5.085107 4.525698 5.763462 2.464542 1.413231 2.820161 0.000000 3.855714 4.520127 5.077316 5.755270 2.464350 2.819912 1.413425 2.442677 0.000000 4.370087 5.340769 5.339145 6.329027 2.853817 2.451122 2.451295 1.414449 1.414305 0.000000 1.109481 2.200419 2.200419 2.689467 2.152022 3.049054 3.066867 4.312835 4.325532 4.834371 0.000000 2.302788 1.102885 3.146703 2.295676 3.331434 4.672178 3.489509 5.784314 4.877282 5.874510 2.498452 0.000000 2.225917 1.104787 2.746231 2.228079 2.804623 4.001238 2.973082 5.003771 4.225368 5.101384 3.094697 1.797663 0.000000 2.225623 2.745848 1.104715 2.228348 2.802734 2.995939 3.979750 4.240010 4.985417 5.097954 3.094036 3.823392 2.878674 0.000000 2.303482 3.146657 1.102903 2.295531 3.330687 3.489225 4.669758 4.875716 5.781363 5.871975 2.498419 3.955837 3.823749 1.797960 0.000000 3.138637 2.291029 2.291159 1.102070 4.335988 5.134642 5.115819 6.406620 6.391626 6.955941 3.768330 2.990867 2.520546 2.521351 2.990971 0.000000 2.753380 2.229780 2.230148 1.104361 4.251837 5.123992 5.121401 6.501497 6.499569 7.096678 2.820202 2.527739 3.110992 3.111709 2.528170 1.794006 0.000000 2.755351 4.189362 2.831244 4.324051 2.178384 1.096899 3.433198 2.176530 3.916793 3.442521 3.157690 5.040569 4.427980 2.664307 2.868541 5.004769 4.937267 0.000000 2.757456 2.812340 4.175497 4.305168 2.178401 3.433373 1.096803 3.916946 2.176381 3.442383 3.188790 2.867626 2.615797 4.396002 5.038507 4.971144 4.933255 4.341512 0.000000 4.729118 6.028704 5.175640 6.540094 3.453947 2.177405 3.916431 1.096286 3.437813 2.179850 5.141851 6.781651 5.965918 4.800864 5.363858 7.144889 7.261768 2.502546 5.013216 0.000000 4.730115 5.166234 6.017745 6.527304 3.453747 3.916187 2.177569 3.437779 1.096291 2.179627 5.160879 5.365154 4.775975 5.940072 6.778269 7.121001 7.258769 5.013069 2.502295 4.346295 0.000000 5.465945 6.407559 6.405763 7.409594 3.949691 3.445229 3.445455 2.182849 2.182821 1.095875 5.907519 6.915771 6.109071 6.105420 6.912904 8.004238 8.190690 4.348309 4.348171 2.514689 2.514553 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:10,8,9,4,6,7,2,3,5,1/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:22CCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.4587335 0.8053716 0.6789987 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= 3570 NPrTT= 18012 LenC2= 3450 LenP2D= 12391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.510527969316 -387.574210571610 -0.063682602294 -387.689646131681 -0.115435560071 -387.690135159669 -0.000489027988 -387.691059370028 -0.000924210359 -387.691063920512 -0.000004550484 -387.691069767855 -0.000005847343 -387.691029913171 0.000039854684 -387.691030096664 -0.000000183492 -387.691030121205 -0.000000024541 -387.691030194507 -0.000000073302 -387.691030201824 -0.000000007318 -387.691030201932 -0.000000000107 -387.691030201943 -0.000000000012 -387.691030201943 0.000000000000 -387.691030202 15 3.855403271298e+02 -1.863905803077e+03 6.082346289533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31103652. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31102852. 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= 7750 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= 4.59D-15 1.45D-09 XBig12= 2.02D+02 9.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 4.46D+01 1.48D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.87D-01 6.71D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 2.81D-05 1.17D-03. 34 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 9.55D-09 1.68D-05. 3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 8.99D-13 1.23D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 4.40D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.607 -0.008 105.540 5.999 -0.123 60.756 221.202 -0.064 207.770 18.578 -0.498 99.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.300S 2017-07-11T16:31:27.000+02:00 -9.90697 -9.90335 -9.90072 -9.90069 -9.89917 -9.89731 -9.89729 -9.89126 -9.89054 -9.89052 -0.77762 -0.75493 -0.67553 -0.66704 -0.58980 -0.58936 -0.53516 -0.52534 -0.48601 -0.45825 -0.42760 -0.41371 -0.39518 -0.38632 -0.36621 -0.35004 -0.33704 -0.32001 -0.30854 -0.30444 -0.29250 -0.27204 -0.26705 -0.26134 -0.21944 -0.20839 -0.03182 -0.02979 0.07078 0.07957 0.09117 0.10147 0.11064 0.12395 0.13693 0.14172 0.14762 0.15497 0.17160 0.17311 0.18344 0.19410 0.21846 0.21903 0.22763 0.23493 0.23663 0.26313 0.26732 0.27089 0.27940 0.29061 0.30538 0.31539 0.31690 0.32660 0.33738 0.36022 0.36066 0.37536 0.38141 0.39517 0.39560 0.41022 0.41156 0.42868 0.43199 0.43765 0.45543 0.47041 0.47508 0.47864 0.49351 0.52309 0.54262 0.55867 0.62314 0.63048 0.64565 0.67053 0.67373 0.73574 0.74722 0.91029 0.91656 0.92793 0.94084 0.96289 0.97938 1.00985 1.03865 1.04373 1.05055 1.11861 1.13019 1.14812 1.16805 1.18478 1.22884 1.25735 1.27641 1.32606 1.47561 1.51191 22.32515 22.54625 22.55461 22.56233 22.59143 22.62739 22.67419 22.68552 22.71292 22.78485 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 C C C C C C C C C C H H H H H H H H H H H H -0.215209 -0.478023 -0.476481 -0.441029 0.416272 -0.399806 -0.403057 -0.230792 -0.230531 -0.245179 0.240312 0.223951 0.220517 0.220825 0.223667 0.225152 0.210280 0.233700 0.234656 0.222360 0.222344 0.226072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.025103 -0.033555 -0.031989 -0.005597 0.416272 -0.166106 -0.168401 -0.008432 -0.008187 -0.019107 0.00000 2.09013510e-01 -1.85384935e-03 3.94517165e-02 1.34606681e+02 -8.04674399e-03 1.05539913e+02 5.99872641e+00 -1.23111176e-01 6.07556254e+01 -17.3936 -0.0008 -0.0005 0.0004 3.5840 10.4433 27.7820 101.7661 146.5852 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 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