Gaussian 09 GINC-KIMIK2035 CBGUSER 000291896 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1701.inp" -scrdir="/scratch/" chk=000291896.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291896 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 6 7 4 8 5 9 5 10 11 13 14 15 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5434 1.5434 1.5295 1.5111 1.3567 1.478 1.3567 1.478 1.4877 1.4816 1.4816 1.0968 1.0954 1.0954 1.3304 1.0945 1.1003 1.0984 1.0999 1.1003 1.0999 1.0984 1.0979 1.0995 1.0994 1.0994 1.0995 1.0979 1.0804 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 13 13 14 1 1 12 2 2 2 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 7 7 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 6 7 6 7 7 4 8 8 5 9 9 5 10 10 4 11 11 13 14 15 14 15 15 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 101.5679 110.6044 109.1661 110.6024 109.1786 114.8859 109.759 121.1455 129.0937 109.7594 121.1346 129.1043 109.4562 128.1714 122.3724 109.456 128.1741 122.3699 110.7806 111.2459 111.249 107.6349 107.6278 108.1433 126.0266 112.8817 121.0917 110.8476 112.1496 111.5991 107.3957 107.2235 107.3783 110.8475 111.5857 112.1625 107.2175 107.3956 107.385 112.3156 111.0013 111.1089 107.3654 107.4865 107.3278 111.103 111.0065 112.3153 107.3281 107.486 107.3665 122.8026 124.4258 112.7716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 3 3 6 6 7 7 2 2 6 6 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 1 1 8 8 1 1 1 4 4 4 1 1 9 9 1 1 1 5 5 5 2 2 10 10 2 2 2 5 5 5 3 3 3 4 4 4 1 1 16 16 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 8 4 8 4 8 5 9 5 9 5 9 13 14 15 13 14 15 13 14 15 12 16 12 16 12 16 5 10 5 10 17 18 19 17 18 19 4 11 4 11 20 21 22 20 21 22 3 11 3 11 23 24 25 23 24 25 26 27 28 26 27 28 29 30 29 30 0.3716 179.9273 -117.0592 62.4965 115.5948 -64.8495 -0.3705 -179.9306 117.0618 -62.4983 -115.5844 64.8555 55.9349 175.6177 -63.741 -55.7933 63.8896 -175.4692 -179.9368 -60.2539 60.3873 124.7051 -55.2771 -125.0726 54.9452 -0.18 179.8378 -0.2501 179.6393 -179.7603 0.1291 -85.5372 154.4349 33.9047 93.9241 -26.1038 -146.634 0.2474 -179.6513 179.7622 -0.1366 84.8692 -34.5562 -155.0945 -94.5973 145.9773 25.439 0.0018 179.9075 -179.8953 0.0105 1.0188 -119.1898 121.4579 -179.1046 60.6867 -58.6656 -121.204 119.4437 -0.7699 58.909 -60.4433 179.3432 -179.9866 0.0159 -0.0057 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5695 LenP2D= 19761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.86D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00329 0.00379 0.00620 0.00969 0.01010 0.01057 0.01064 0.01252 0.01486 0.01635 0.01729 0.02068 0.03010 0.03017 0.04749 0.05507 0.05632 0.05670 0.07207 0.07213 0.07224 0.07233 0.07330 0.07337 0.07354 0.07357 0.08962 0.12457 0.13228 0.15919 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16046 0.16058 0.16071 0.16202 0.16714 0.19147 0.22399 0.24684 0.24997 0.24998 0.25001 0.25020 0.27342 0.27975 0.28719 0.31311 0.32073 0.33648 0.33676 0.33697 0.33701 0.33736 0.33750 0.33760 0.33786 0.33865 0.33900 0.33917 0.34016 0.34098 0.34194 0.34282 0.34390 0.34507 0.34680 0.34811 0.35904 0.36283 0.36709 0.49474 0.53232 0.59709 RFO step: Lambda=-8.40323592D-08. 1 2 3 0.00121009 0.00000160 0.00000000 0.00000154 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D67 2.91441 2.91424 2.92495 2.89135 2.60194 2.84388 2.60199 2.84385 2.81986 2.85362 2.85342 2.08670 2.08893 2.08893 2.56546 2.08045 2.09630 2.08586 2.09277 2.09619 2.09297 2.08590 2.08451 2.09351 2.09302 2.09313 2.09364 2.08452 2.07128 2.07113 1.79483 1.95303 1.88194 1.95220 1.88254 1.98758 1.90369 2.12494 2.25453 1.90382 2.12483 2.25449 1.91109 2.23135 2.14071 1.91093 2.23095 2.14127 1.91876 1.94065 1.94110 1.88947 1.88889 1.88329 2.21947 1.98152 2.08220 1.94809 1.95498 1.94069 1.87290 1.85845 1.88424 1.94858 1.94048 1.95511 1.85836 1.87271 1.88406 1.95375 1.94379 1.94273 1.87858 1.88062 1.86012 1.94385 1.94380 1.95345 1.85984 1.88023 1.87837 2.11343 2.13532 2.03444 -0.02598 3.12305 -2.12392 1.02512 1.96039 -1.17376 0.02589 -3.12500 2.12440 -1.02650 -1.96004 1.17224 1.00103 3.09321 -1.09072 -1.00234 1.08984 -3.09408 3.14086 -1.05015 1.04912 2.16979 -0.97051 -2.18629 0.95660 -0.00856 3.13433 0.01727 -3.13273 -3.13248 0.00071 -1.18718 2.99536 0.88536 1.96348 -0.13716 -2.24717 -0.01704 3.13439 3.13476 0.00300 1.17771 -0.89491 -3.00463 -1.97522 2.23534 0.12562 -0.00015 3.13221 -3.13386 -0.00150 0.04117 -2.06291 2.14711 -3.10984 1.06927 -1.00390 -2.14858 2.06104 -0.04256 1.00403 -1.06953 3.11005 -3.14091 0.00138 -0.00068 -3.14158 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00001 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0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 0.00036 -0.00015 0.00005 0.00004 0.00004 0.00006 -0.00018 0.00006 0.00007 -0.00001 -0.00002 -0.00002 0.00008 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00004 -0.00031 0.00034 -0.00032 0.00035 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00006 -0.00003 0.00001 -0.00010 0.00009 0.00000 -0.00009 0.00009 -0.00016 -0.00010 -0.00008 0.00013 0.00013 0.00010 0.00017 0.00016 -0.00033 -0.00007 -0.00007 -0.00011 0.00010 0.00009 0.00009 -0.00009 -0.00009 -0.00010 0.00007 0.00012 0.00011 -0.00012 -0.00008 -0.00005 0.00012 0.00012 0.00002 -0.00004 -0.00010 -0.00011 0.00002 0.00013 0.00012 -0.00031 -0.00019 0.00050 -0.00004 0.00002 0.00047 0.00053 0.00050 0.00056 -0.00009 -0.00007 -0.00059 -0.00057 -0.00063 -0.00061 -0.00029 -0.00030 -0.00030 0.00005 0.00004 0.00004 -0.00012 -0.00013 -0.00012 -0.00003 -0.00011 0.00033 0.00025 0.00014 0.00006 0.00014 0.00018 0.00007 0.00011 -0.00012 -0.00014 -0.00013 -0.00005 -0.00007 -0.00005 0.00018 0.00002 0.00015 -0.00001 0.00035 0.00038 0.00037 0.00038 0.00040 0.00039 -0.00020 -0.00006 -0.00024 -0.00009 -0.00120 -0.00122 -0.00116 -0.00115 -0.00117 -0.00112 0.00112 0.00119 0.00118 0.00095 0.00101 0.00101 -0.00008 0.00002 0.00001 0.00010 0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00009 0.00000 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00007 0.00020 -0.00009 0.00017 -0.00016 -0.00019 -0.00006 0.00003 0.00004 -0.00007 0.00005 0.00003 0.00003 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00002 -0.00009 -0.00005 0.00001 0.00002 0.00010 0.00001 -0.00011 0.00010 0.00004 0.00002 0.00009 -0.00005 -0.00004 -0.00006 0.00001 0.00012 0.00001 -0.00001 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2.91431 2.91415 2.92533 2.89116 2.60198 2.84384 2.60203 2.84384 2.81968 2.85367 2.85347 2.08667 2.08889 2.08890 2.56552 2.08049 2.09628 2.08584 2.09275 2.09617 2.09296 2.08587 2.08448 2.09348 2.09304 2.09314 2.09362 2.08449 2.07122 2.07106 1.79494 1.95292 1.88220 1.95206 1.88273 1.98733 1.90359 2.12502 2.25455 1.90372 2.12493 2.25449 1.91114 2.23131 2.14071 1.91097 2.23091 2.14127 1.91863 1.94046 1.94096 1.88961 1.88904 1.88349 2.21964 1.98157 2.08197 1.94805 1.95493 1.94066 1.87294 1.85850 1.88427 1.94849 1.94051 1.95503 1.85843 1.87278 1.88409 1.95372 1.94378 1.94262 1.87867 1.88066 1.86016 1.94374 1.94378 1.95341 1.85988 1.88028 1.87847 2.11296 2.13519 2.03503 -0.02591 3.12299 -2.12368 1.02522 1.96083 -1.17346 0.02547 -3.12500 2.12384 -1.02663 -1.96088 1.17184 1.00071 3.09285 -1.09104 -1.00263 1.08951 -3.09438 3.14062 -1.05043 1.04887 2.16984 -0.97046 -2.18591 0.95698 -0.00839 3.13450 0.01755 -3.13256 -3.13206 0.00102 -1.18621 2.99633 0.88635 1.96429 -0.13635 -2.24633 -0.01644 3.13462 3.13489 0.00276 1.17765 -0.89500 -3.00473 -1.97476 2.23577 0.12604 -0.00072 3.13199 -3.13433 -0.00162 0.03815 -2.06600 2.14405 -3.11297 1.06606 -1.00707 -2.14542 2.06424 -0.03945 1.00677 -1.06675 3.11274 -3.14083 0.00133 -0.00061 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007106 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503315e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 6 7 4 8 5 9 5 10 11 13 14 15 12 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5422 1.5421 1.5478 1.53 1.3769 1.5049 1.3769 1.5049 1.4922 1.5101 1.51 1.1042 1.1054 1.1054 1.3576 1.1009 1.1093 1.1038 1.1074 1.1093 1.1076 1.1038 1.1031 1.1078 1.1076 1.1076 1.1079 1.1031 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 13 13 14 1 1 12 2 2 2 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 7 7 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 6 7 6 7 7 4 8 8 5 9 9 5 10 10 4 11 11 13 14 15 14 15 15 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 102.8362 111.9003 107.827 111.853 107.8614 113.88 109.0733 121.75 129.1751 109.0808 121.7437 129.1729 109.4976 127.847 122.6536 109.488 127.8238 122.6857 109.9371 111.1911 111.2166 108.2586 108.2256 107.9046 127.1661 113.5325 119.3014 111.6173 112.0122 111.1931 107.3092 106.4812 107.959 111.6453 111.1815 112.0198 106.4764 107.2983 107.9489 111.9418 111.3711 111.31 107.6349 107.7516 106.5772 111.3746 111.3717 111.9244 106.5609 107.7291 107.6229 121.0907 122.3446 116.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 3 3 6 6 7 7 2 2 6 6 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 1 1 8 8 1 1 1 4 4 4 1 1 9 9 1 1 1 5 5 5 2 2 10 10 2 2 2 5 5 5 3 3 3 4 4 4 1 1 16 1 1 1 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 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 8 4 8 4 8 5 9 5 9 5 9 13 14 15 13 14 15 13 14 15 12 16 12 16 12 16 5 10 5 10 17 18 19 17 18 19 4 11 4 11 20 21 22 20 21 22 3 11 3 11 23 24 25 23 24 25 26 27 28 26 27 28 29 30 29 -1.4888 178.9374 -121.6915 58.7348 112.3221 -67.2517 1.4836 -179.0495 121.7189 -58.8142 -112.3022 67.1647 57.3546 177.2276 -62.4935 -57.4297 62.4433 -177.2778 179.9581 -60.1689 60.11 124.3197 -55.6061 -125.2653 54.8089 -0.4904 179.5838 0.9898 -179.4919 -179.4778 0.0405 -68.0203 171.6215 50.7272 112.4994 -7.8589 -128.7531 -0.9765 179.5873 179.6083 0.1721 67.4779 -51.2743 -172.1529 -113.172 128.0758 7.1972 -0.0086 179.4622 -179.5568 -0.086 2.3587 -118.1961 123.0204 -178.1806 61.2646 -57.519 -123.1048 118.0891 -2.4387 57.5268 -61.2794 178.1928 -179.9607 0.079 -0.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543360 0.000000 1.543362 2.391492 0.000000 2.374499 1.356677 2.323449 0.000000 2.374500 2.323457 1.356670 1.487720 0.000000 1.529476 2.526393 2.526364 3.434494 3.434490 0.000000 1.511067 2.489295 2.489490 3.388582 3.388662 2.562759 0.000000 2.631730 1.477988 3.815976 2.560054 3.775396 3.174431 3.156652 0.000000 2.631582 3.815907 1.477978 3.775419 2.560152 3.174214 3.156765 5.175420 0.000000 3.828426 2.553453 3.724533 1.481583 2.601677 4.787320 4.742553 3.204373 5.116595 0.000000 3.828444 3.724530 2.553481 2.601651 1.481589 4.787394 4.742628 5.116515 3.204631 3.074206 0.000000 2.533401 3.593116 3.595597 4.646874 4.648059 2.953659 1.330411 3.918123 3.922778 5.993123 5.994993 0.000000 2.175490 2.745761 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4.306006 2.133707 4.297523 3.125120 3.138775 3.875635 5.611129 1.100345 5.608197 3.670158 4.482699 3.173429 2.705346 4.206253 4.355954 5.853614 6.450656 5.875226 0.000000 2.784140 4.175777 2.142497 4.407888 3.381950 3.284899 2.799287 5.386338 1.099895 5.818096 4.163629 3.266006 3.844900 2.814130 4.177651 3.139666 5.884402 6.199130 5.370244 1.771159 0.000000 3.529213 4.510452 2.148395 4.188687 2.785772 4.235113 3.941265 5.936731 1.098367 5.363467 2.923677 4.775041 4.421507 4.014008 5.270371 3.961499 6.453194 6.575030 6.202045 1.771954 1.771471 0.000000 4.223930 2.737445 4.473885 2.153075 3.524992 5.081486 5.032936 2.835837 5.928054 1.097892 4.159573 6.183596 4.899724 6.093611 5.275488 4.856404 3.225050 2.257330 3.814966 6.410566 6.530592 6.285570 0.000000 4.405879 3.259668 4.117814 2.138155 2.917224 5.137922 5.523061 3.944026 5.409033 1.099527 3.057385 6.760574 4.684168 6.027897 5.623292 5.419633 4.152006 3.752940 4.983321 5.727133 6.247755 5.608037 1.770570 0.000000 4.415657 3.272243 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4.671770 4.675811 6.745517 6.747217 1.080376 5.118319 3.943260 3.943592 2.481080 5.324974 5.391167 3.879545 5.319994 3.884862 5.403761 6.898769 7.590142 7.037753 7.037073 7.591892 6.903085 0.000000 2.848711 3.991305 3.995299 5.132821 5.134750 2.670953 2.135035 4.205211 4.213132 6.507954 6.511105 1.079284 3.752928 2.455461 2.453123 3.101411 4.524188 5.171316 3.552942 4.521905 3.568139 5.184454 6.665928 7.172619 7.051092 7.052070 7.176184 6.671514 1.798531 0.000000 1.2030688 0.8629663 0.5963841 -9.88228 -9.88064 -9.88062 -9.87817 -9.87684 -9.87624 -9.87623 -0.78933 -0.71601 -0.69635 -0.66667 -0.64191 -0.63808 -0.62333 -0.56191 -0.54550 -0.48904 -0.45377 -0.44559 -0.42109 -0.39707 -0.38997 -0.37263 -0.37048 -0.36801 -0.36288 -0.34899 -0.34881 -0.34275 -0.33810 -0.33303 -0.32482 -0.32180 -0.29395 -0.28042 -0.27499 -0.27142 -0.23246 -0.22204 -0.15903 -0.02391 -0.01289 0.06113 0.08425 0.09438 0.10422 0.11654 0.12112 0.12492 0.13510 0.13765 0.14796 0.14978 0.15141 0.16163 0.16498 0.16876 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17430 0.81378 0.72679 0.59660 0.89016 0.86239 0.86239 0.00986 0.07718 -0.01325 1.17437 0.81384 0.74619 0.39040 0.90135 0.88834 0.79156 -0.07016 -0.05829 0.21487 1.17437 0.81384 0.74619 0.39054 0.91004 0.87982 0.79146 -0.07245 -0.05666 0.21532 1.17436 0.81385 0.75245 0.38128 0.91676 0.89716 0.78785 -0.06781 -0.01815 0.22144 1.17436 0.81385 0.75245 0.38127 0.92080 0.89302 0.78794 -0.05865 -0.02735 0.22174 1.17420 0.81426 0.72236 0.73300 0.91877 0.93084 0.87832 0.24512 0.22867 0.18397 1.17447 0.81399 0.76037 0.44871 0.93534 0.74166 0.90879 -0.02551 0.23269 0.11196 1.17413 0.81428 0.72183 0.70951 0.93685 0.89660 0.92456 0.26451 0.17594 0.22404 1.17413 0.81428 0.72184 0.70959 0.93264 0.90081 0.92457 0.25622 0.18394 0.22434 1.17414 0.81428 0.72310 0.70740 0.90527 0.92821 0.92244 0.18820 0.22514 0.22096 1.17414 0.81428 0.72311 0.70727 0.91196 0.92118 0.92278 0.20040 0.21266 0.22107 1.17438 0.81424 0.75116 0.58669 0.94154 0.76500 0.94160 0.11892 0.29931 0.21808 0.51338 0.24635 0.51571 0.25595 0.51574 0.25596 0.51683 0.23171 0.51093 0.25682 0.51302 0.26386 0.51065 0.24312 0.51095 0.25680 0.51064 0.24323 0.51307 0.26392 0.51351 0.26042 0.51121 0.26175 0.51156 0.26324 0.51155 0.26314 0.51122 0.26190 0.51351 0.26060 0.51960 0.26818 0.52137 0.24932 -0.5830 -0.0459 0.2570 0.6388 -71.2436 -73.3601 -74.2919 0.2462 1.0652 0.0761 1.7216 -0.3949 -1.3267 0.2462 1.0652 0.0761 -1.3561 0.7663 -4.8899 -5.8186 1.7685 -1.2568 1.3606 0.7283 0.8657 0.0139 -1509.0162 -1085.9394 -320.0169 -14.0094 -9.1005 -25.7818 13.1727 -9.7592 11.1952 -454.0539 -298.2763 -239.8228 2.4248 7.7330 -6.4949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542238 0.000000 1.542147 2.411118 0.000000 2.379523 1.376887 2.343815 0.000000 2.379578 2.343932 1.376913 1.492207 0.000000 1.547819 2.560270 2.559481 3.510226 3.509907 0.000000 1.530034 2.482802 2.483271 3.362926 3.363266 2.579567 0.000000 2.661932 1.504915 3.861503 2.603545 3.821717 3.204542 3.189361 0.000000 2.661762 3.861489 1.504903 3.821606 2.603533 3.204058 3.189035 5.245036 0.000000 3.860527 2.593748 3.775508 1.510069 2.634123 4.896242 4.732802 3.254144 5.192633 0.000000 3.860371 3.775697 2.593422 2.634437 1.509967 4.895002 4.733582 5.192881 3.253576 3.122406 0.000000 2.587232 3.616986 3.623384 4.659870 4.663060 2.995420 1.357585 3.963683 3.975320 6.016734 6.022062 0.000000 2.186475 2.787571 2.787191 3.467520 3.467326 1.104232 3.522800 3.472021 3.472863 4.708828 4.707427 4.086534 0.000000 2.203327 3.524174 2.846689 4.364821 4.047319 1.105414 2.858930 4.243750 2.936977 5.814880 5.311867 2.960603 1.790567 0.000000 2.203651 2.848422 3.523799 4.048628 4.365227 1.105415 2.858873 2.938728 4.243077 5.314390 5.814511 2.954514 1.790195 1.787515 0.000000 2.213178 2.731722 2.726160 3.289505 3.286796 3.552359 1.100928 3.493207 3.482108 4.493934 4.490523 2.125560 4.380686 3.874543 3.878014 0.000000 3.032725 2.173798 4.306675 3.285189 4.398516 3.013506 3.758523 1.109315 5.594915 3.935651 5.777870 4.324762 3.110675 4.074093 2.520057 4.301716 0.000000 3.588360 2.174465 4.572197 2.792412 4.220118 4.235654 4.095872 1.103790 6.033882 2.888665 5.412384 4.942688 4.361287 5.296180 4.007654 4.179938 1.782568 0.000000 2.907364 2.167072 4.259567 3.359479 4.428245 3.489946 2.880487 1.107445 5.520486 4.089790 5.843239 3.390591 4.042446 4.387352 3.046449 3.155595 1.775970 1.788463 0.000000 3.029026 4.306048 2.174090 4.400922 3.289100 3.008199 3.751688 5.592779 1.109254 5.781921 3.941385 4.327419 3.110467 2.510623 4.067560 4.286761 5.731261 6.452283 5.922842 0.000000 2.910487 4.260337 2.166999 4.426232 3.356387 3.497113 2.882060 5.522625 1.107553 5.839699 4.084194 3.409568 4.050304 3.054916 4.394191 3.140433 5.930848 6.373649 5.578814 1.775952 0.000000 3.588788 4.572417 2.174564 4.219843 2.791930 4.232956 4.099737 6.034272 1.103809 5.411556 2.886981 4.958890 4.357561 4.003588 5.294077 4.174149 6.452164 6.709536 6.374629 1.782409 1.788451 0.000000 4.249237 2.768128 4.518175 2.177595 3.554375 5.178706 5.016468 2.871855 5.998863 1.103074 4.210919 6.195468 5.031965 6.191137 5.374608 4.816359 3.531981 2.177353 3.696786 6.544468 6.567564 6.341979 0.000000 4.450939 3.303958 4.180931 2.174133 2.964615 5.274106 5.534079 3.991661 5.497031 1.107838 3.118715 6.814424 4.859071 6.171309 5.764459 5.400208 4.451022 3.638679 4.948987 5.957354 6.296702 5.611277 1.784518 0.000000 4.454634 3.327565 4.170959 2.173171 2.938835 5.679115 5.091617 4.038955 5.483296 1.107579 3.069676 6.409502 5.596724 6.517528 6.148386 4.619783 4.862612 3.626911 4.700347 6.223109 6.054573 5.546101 1.785637 1.776004 0.000000 4.456259 4.172877 3.328512 2.940382 2.173934 5.679615 5.094462 5.485804 4.038756 3.069691 1.107637 6.415987 5.596668 6.147493 6.519234 4.619426 6.221030 5.547671 6.062555 4.867744 4.693727 3.627258 4.132010 3.208413 2.624951 0.000000 4.450234 4.180892 3.303191 2.965192 2.174104 5.272046 5.534330 5.496644 3.991060 3.120168 1.107908 6.818026 4.856653 5.761113 6.170134 5.397783 5.950738 5.613460 6.299189 4.457906 4.944632 3.634832 4.194426 2.723392 3.211182 1.775917 0.000000 4.248518 4.517950 2.767322 3.554397 2.177294 5.176568 5.016854 5.998707 2.870630 4.210821 1.103080 6.203377 5.029912 5.370969 6.189680 4.809887 6.541037 6.342272 6.569826 3.537561 3.689982 2.174803 5.289077 4.193324 4.131571 1.785433 1.784442 0.000000 3.573117 4.471194 4.476415 5.448207 5.450985 4.091476 2.140377 4.714579 4.723914 6.725139 6.730244 1.096073 5.181807 3.999474 3.994991 2.462481 5.171226 5.598685 3.970858 5.171241 3.985483 5.614496 6.868301 7.602831 6.990982 6.997552 7.606422 6.875756 0.000000 2.883247 4.005304 4.015269 5.154467 5.159357 2.684231 2.153214 4.230421 4.250410 6.548034 6.555933 1.095995 3.773986 2.463812 2.450794 3.117871 4.310179 5.292177 3.731426 4.321859 3.762859 5.315155 6.693500 7.245473 7.079383 7.087633 7.250938 6.705914 1.864682 0.000000 1.1649406 0.8479690 0.5866694 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5693 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.043212738268 -467.161560174141 -0.118347435873 -467.364657601206 -0.203097427065 -467.360471254334 0.004186346872 -467.366895067124 -0.006423812790 -467.367109974612 -0.000214907487 -467.367116932636 -0.000006958024 -467.367119077833 -0.000002145198 -467.367250077377 -0.000130999544 -467.367250418517 -0.000000341140 -467.367250410009 0.000000008509 -467.367250447038 -0.000000037029 -467.367250450537 -0.000000003500 -467.367250450718 -0.000000000181 -467.367250450735 -0.000000000017 -467.367250450755 -0.000000000020 -467.367250451 16 4.653883745991e+02 -2.523540253527e+03 8.709729610852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29361587e-01 -1.80577529e-02 1.01118576e-01 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016738700 -0.001518575 0.000558100 0.014231072 -0.005428443 -0.000975787 0.012982070 0.007834873 -0.001342556 -0.001080964 -0.012343116 -0.000946090 -0.003404762 0.011785435 -0.001663101 0.002432586 0.000303254 0.004139338 -0.024206873 -0.002366334 0.001013038 0.001621936 0.010983709 -0.000411459 0.003734938 -0.010524599 0.000222935 -0.007784633 0.007533585 -0.001132029 -0.006182550 -0.008871446 -0.000591731 0.025076326 0.002341687 -0.003678352 -0.004364635 -0.000301564 0.002548047 0.005050254 -0.004485437 0.000979174 0.004123281 0.005446370 0.000633831 0.000272557 -0.000119450 -0.004615440 0.001395583 0.004450109 0.005084414 -0.002998952 0.003153259 -0.001102512 0.003650125 0.000554076 -0.001173009 0.002207957 -0.003751124 0.005309959 0.003650670 0.000075245 -0.001234647 -0.002363366 -0.003649738 -0.000861981 0.000325697 0.003706057 0.000011991 -0.004767532 -0.001015837 0.002855596 -0.003962967 -0.001627425 -0.003721634 -0.004228223 0.000601828 -0.003819415 -0.004897928 0.000298625 0.002798366 0.000979845 -0.003576300 0.000256290 0.003348384 -0.000071190 -0.012168967 0.001898805 0.000582466 0.013027630 0.025076326 0.006322270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.373645244111 -467.373653571178 -0.000008327067 -467.373653505802 0.000000065377 -467.373653602551 -0.000000096750 -467.373653608483 -0.000000005932 -467.373653608781 -0.000000000298 -467.373653608823 -0.000000000042 -467.373653608831 -0.000000000008 -467.373653609 8 4.647613415119e+02 -2.507571944212e+03 8.633440777903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.909057 -9.899908 -9.892958 -9.892821 -9.889585 -9.889544 -9.885539 -9.885518 -9.883634 -9.882025 -9.881973 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0 -467.3736536 6.369E-9 2.85E-5 1.2218488,-0.1203352,-1.1015137,0.1776103,1.0361617,0.0781114 C01 [X(C12H18)] -0.23164 -0.0200793 0.0761991 @ -0.000106139 0.000004990 0.000088641 0.000040998 0.000042312 -0.000033759 0.000058971 -0.000042023 -0.000086644 -0.000000765 -0.000051839 -0.000013181 -0.000031878 0.000051936 0.000084847 0.000066581 0.000011242 0.000024378 0.000025741 -0.000002764 -0.000028769 0.000000003 -0.000034376 0.000013318 -0.000004769 0.000026545 -0.000012308 -0.000004506 -0.000002002 -0.000002699 -0.000008102 0.000001898 -0.000000884 0.000080362 0.000006652 0.000032823 -0.000001170 -0.000003380 0.000000103 -0.000019738 -0.000006440 -0.000014265 -0.000014463 -0.000005988 -0.000005960 -0.000006190 0.000002347 0.000000703 -0.000003693 -0.000001196 0.000003235 -0.000001300 0.000000741 0.000009506 -0.000006917 0.000001336 0.000004323 -0.000012880 0.000002346 -0.000001555 0.000002167 -0.000006953 -0.000001441 0.000003134 0.000002634 -0.000010101 -0.000004047 0.000000233 0.000016383 0.000001909 -0.000010397 -0.000011899 0.000009808 0.000012951 -0.000013490 0.000016442 -0.000007105 -0.000014636 -0.000003798 0.000007663 -0.000016995 -0.000003365 0.000001214 0.000004313 -0.000040344 0.000000679 -0.000013236 -0.000032057 -0.000003256 -0.000000750 144.1284 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291896 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2324.inp" -scrdir="/scratch/" chk=000291896-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 000291896 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000069 0.056452 0.014701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.438557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.0929000860 156 360 156 45 45 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542238 0.000000 1.542148 2.411118 0.000000 2.379523 1.376887 2.343815 0.000000 2.379579 2.343931 1.376913 1.492207 0.000000 1.547818 2.560270 2.559480 3.510225 3.509906 0.000000 1.530034 2.482802 2.483271 3.362925 3.363266 2.579566 0.000000 2.661931 1.504915 3.861503 2.603545 3.821716 3.204542 3.189360 0.000000 2.661763 3.861489 1.504903 3.821606 2.603534 3.204058 3.189035 5.245035 0.000000 3.860526 2.593747 3.775508 1.510069 2.634123 4.896241 4.732801 3.254144 5.192633 0.000000 3.860371 3.775696 2.593423 2.634436 1.509967 4.895001 4.733581 5.192881 3.253577 3.122405 0.000000 2.587231 3.616986 3.623384 4.659869 4.663059 2.995420 1.357585 3.963682 3.975320 6.016733 6.022062 0.000000 2.186475 2.787571 2.787191 3.467520 3.467325 1.104232 3.522800 3.472020 3.472862 4.708828 4.707427 4.086533 0.000000 2.203328 3.524174 2.846688 4.364821 4.047319 1.105415 2.858930 4.243750 2.936977 5.814880 5.311867 2.960602 1.790568 0.000000 2.203650 2.848422 3.523799 4.048629 4.365227 1.105415 2.858872 2.938728 4.243077 5.314390 5.814511 2.954514 1.790195 1.787515 0.000000 2.213177 2.731722 2.726160 3.289504 3.286796 3.552358 1.100928 3.493207 3.482108 4.493933 4.490523 2.125560 4.380686 3.874543 3.878014 0.000000 3.032725 2.173798 4.306675 3.285190 4.398517 3.013506 3.758522 1.109315 5.594916 3.935651 5.777870 4.324762 3.110676 4.074094 2.520058 4.301716 0.000000 3.588359 2.174466 4.572198 2.792413 4.220118 4.235653 4.095871 1.103790 6.033882 2.888665 5.412383 4.942688 4.361287 5.296180 4.007654 4.179938 1.782567 0.000000 2.907364 2.167073 4.259567 3.359480 4.428245 3.489946 2.880487 1.107445 5.520486 4.089790 5.843238 3.390591 4.042446 4.387352 3.046449 3.155595 1.775970 1.788463 0.000000 3.029026 4.306047 2.174089 4.400922 3.289099 3.008199 3.751687 5.592778 1.109253 5.781920 3.941385 4.327419 3.110466 2.510623 4.067560 4.286760 5.731261 6.452282 5.922842 0.000000 2.910487 4.260336 2.166999 4.426231 3.356387 3.497113 2.882060 5.522624 1.107553 5.839698 4.084194 3.409568 4.050303 3.054915 4.394190 3.140433 5.930848 6.373649 5.578814 1.775952 0.000000 3.588788 4.572416 2.174564 4.219842 2.791929 4.232956 4.099737 6.034272 1.103809 5.411555 2.886981 4.958890 4.357560 4.003587 5.294077 4.174148 6.452164 6.709536 6.374629 1.782408 1.788451 0.000000 4.249237 2.768128 4.518175 2.177595 3.554375 5.178705 5.016467 2.871856 5.998863 1.103074 4.210918 6.195468 5.031965 6.191137 5.374609 4.816359 3.531981 2.177353 3.696786 6.544467 6.567564 6.341979 0.000000 4.450939 3.303958 4.180932 2.174133 2.964615 5.274106 5.534078 3.991661 5.497031 1.107838 3.118715 6.814424 4.859071 6.171309 5.764459 5.400208 4.451022 3.638679 4.948987 5.957354 6.296702 5.611277 1.784517 0.000000 4.454634 3.327565 4.170960 2.173171 2.938835 5.679115 5.091617 4.038955 5.483296 1.107579 3.069675 6.409502 5.596723 6.517529 6.148386 4.619783 4.862613 3.626912 4.700348 6.223109 6.054573 5.546101 1.785637 1.776004 0.000000 4.456260 4.172877 3.328512 2.940382 2.173935 5.679615 5.094462 5.485805 4.038757 3.069690 1.107636 6.415988 5.596667 6.147494 6.519234 4.619426 6.221031 5.547671 6.062556 4.867744 4.693728 3.627258 4.132010 3.208413 2.624951 0.000000 4.450235 4.180891 3.303192 2.965192 2.174104 5.272046 5.534330 5.496644 3.991061 3.120168 1.107908 6.818026 4.856653 5.761114 6.170134 5.397784 5.950738 5.613460 6.299189 4.457906 4.944633 3.634833 4.194426 2.723392 3.211181 1.775917 0.000000 4.248519 4.517950 2.767322 3.554397 2.177294 5.176568 5.016854 5.998707 2.870631 4.210821 1.103081 6.203377 5.029912 5.370969 6.189680 4.809888 6.541037 6.342272 6.569826 3.537561 3.689982 2.174804 5.289076 4.193324 4.131570 1.785432 1.784442 0.000000 3.573117 4.471194 4.476415 5.448207 5.450985 4.091476 2.140377 4.714578 4.723914 6.725138 6.730244 1.096073 5.181807 3.999474 3.994990 2.462481 5.171226 5.598685 3.970858 5.171241 3.985483 5.614496 6.868301 7.602831 6.990982 6.997553 7.606422 6.875756 0.000000 2.883247 4.005304 4.015270 5.154468 5.159357 2.684232 2.153214 4.230420 4.250411 6.548034 6.555934 1.095995 3.773986 2.463812 2.450793 3.117871 4.310179 5.292177 3.731426 4.321860 3.762859 5.315156 6.693501 7.245474 7.079384 7.087634 7.250939 6.705915 1.864682 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,10,11,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,7.3,8.3,9.3,10.3,11.3/rA:30CC3C3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s3;s4;s5;s7;s6;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1649407 0.8479691 0.5866695 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= 5886 NPrTT= 29226 LenC2= 5693 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -467.073441160083 -467.182754044057 -0.109312883974 -467.371708898908 -0.188954854851 -467.367170047804 0.004538851104 -467.373462686587 -0.006292638783 -467.373700616971 -0.000237930384 -467.373706522401 -0.000005905430 -467.373635381464 0.000071140937 -467.373635447143 -0.000000065679 -467.373635629328 -0.000000182185 -467.373635757971 -0.000000128643 -467.373635760764 -0.000000002792 -467.373635760774 -0.000000000010 -467.373635760847 -0.000000000073 -467.373635760836 0.000000000011 -467.373635761 15 4.647614086104e+02 -2.507572207131e+03 8.633442626736e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.37D-15 1.08D-09 XBig12= 2.90D+02 9.13D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.37D-15 1.08D-09 XBig12= 7.13D+01 2.77D+00. 90 vectors produced by pass 2 Test12= 5.37D-15 1.08D-09 XBig12= 1.80D-01 5.83D-02. 90 vectors produced by pass 3 Test12= 5.37D-15 1.08D-09 XBig12= 2.51D-05 7.75D-04. 41 vectors produced by pass 4 Test12= 5.37D-15 1.08D-09 XBig12= 3.17D-09 7.38D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.08D-09 XBig12= 1.66D-13 4.09D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.08D-09 XBig12= 2.95D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.286 0.005 127.374 0.787 0.025 94.054 309.333 0.032 209.275 6.296 0.058 154.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.800S 2018-04-10T16:35:51.000+02:00 -9.90905 -9.89991 -9.89295 -9.89281 -9.88957 -9.88954 -9.88554 -9.88552 -9.88364 -9.88202 -9.88197 -9.88196 -0.78527 -0.70942 -0.68996 -0.66077 -0.63783 -0.63427 -0.62189 -0.56011 -0.54629 -0.48761 -0.45083 -0.44442 -0.41801 -0.39260 -0.38615 -0.36907 -0.36751 -0.36715 -0.35991 -0.34702 -0.34578 -0.34086 -0.33788 -0.33382 -0.32401 -0.32059 -0.29398 -0.28337 -0.27920 -0.27359 -0.23338 -0.21917 -0.16096 -0.02971 -0.01687 0.05697 0.08018 0.09209 0.10221 0.11444 0.11971 0.12011 0.12885 0.13399 0.14373 0.14506 0.15340 0.15559 0.16119 0.16481 0.16719 0.17186 0.17329 0.18140 0.19413 0.20017 0.20655 0.20774 0.21923 0.22744 0.22803 0.23659 0.24383 0.26923 0.27367 0.27546 0.27675 0.29905 0.30623 0.30881 0.30894 0.32549 0.35041 0.35632 0.36725 0.37408 0.38604 0.39089 0.39426 0.42190 0.42966 0.44267 0.44342 0.45760 0.46006 0.49226 0.49369 0.50563 0.52063 0.52308 0.52795 0.55144 0.57899 0.58927 0.60240 0.62032 0.63889 0.64739 0.76554 0.79162 0.80430 0.81886 0.84163 0.88691 0.89981 0.93422 0.93703 0.94995 0.98960 0.99250 1.02285 1.04504 1.04805 1.06436 1.07028 1.08872 1.09486 1.12058 1.15800 1.16984 1.17093 1.21350 1.21741 1.21750 1.24931 1.25009 1.28898 1.31993 1.32762 1.34638 1.34849 1.41956 22.36150 22.49285 22.54655 22.60705 22.63106 22.64945 22.65412 22.65777 22.69766 22.73040 22.79465 22.83052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.024719 0.205626 0.205301 0.134271 0.134483 -0.822804 -0.106927 -0.835408 -0.835478 -0.797946 -0.798104 -0.592775 0.236772 0.223090 0.222914 0.245211 0.229534 0.220377 0.243662 0.229530 0.243487 0.220333 0.221978 0.225205 0.223157 0.223118 0.225238 0.221959 0.207700 0.221778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.024719 0.205626 0.205301 0.134271 0.134483 -0.140028 0.138284 -0.141835 -0.142128 -0.127606 -0.127789 -0.163297 0.00000 -2.30445907e-01 1.81672899e-04 8.28889366e-02 1.69285781e+02 5.32446208e-03 1.27373604e+02 7.87099770e-01 2.48024819e-02 9.40542049e+01 -12.9060 -12.5184 -0.0004 0.0002 0.0006 10.4532 69.3345 72.5877 97.7852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.3343 72.5841 97.7655 127.1151 131.5130 143.0934 161.4033 174.9164 205.2887 239.2778 265.4351 269.5344 276.1279 285.4646 298.8814 338.1939 396.3132 405.7121 500.5618 541.3596 545.6596 582.0262 617.0115 636.7360 678.9379 770.4090 810.7452 900.4618 922.3551 936.3587 954.2515 1001.7295 1006.6405 1017.1926 1027.5822 1045.4078 1048.9241 1071.2336 1079.5860 1094.8040 1138.9363 1145.2564 1173.6076 1248.0703 1294.5201 1295.3538 1349.4166 1377.3983 1389.4675 1395.2980 1399.7267 1405.1925 1415.2186 1458.7069 1460.3664 1461.8715 1463.4967 1470.4845 1471.2048 1472.8256 1477.8262 1479.5091 1487.0499 1620.1870 1637.1777 1665.6363 2954.0222 2955.4481 2963.7980 2966.4988 2978.8004 3021.1670 3022.5432 3032.2406 3035.0369 3069.9487 3072.8932 3073.3622 3080.4110 3081.2999 3083.3991 3083.6149 3098.9268 3195.1111 3.1723 2.8957 1.1785 1.7033 1.0503 1.1438 1.0564 2.4402 1.9573 2.5543 1.2247 2.5730 1.7535 2.5158 2.4277 3.3119 3.2110 3.0957 2.8222 4.2902 2.6211 3.4264 3.0747 2.6530 2.1834 2.5865 2.3566 1.7157 1.3417 1.5912 1.4389 1.6717 1.1304 1.3954 1.4305 1.5271 1.6420 1.8304 1.7533 1.7964 3.4739 3.2245 3.9795 3.8245 4.3455 1.3386 4.0034 1.2074 1.3444 1.3645 1.2252 1.2392 1.1937 1.0494 1.0485 1.0481 1.0567 1.0621 1.0588 1.0455 1.0622 1.0762 1.0670 6.7346 4.5643 7.3639 1.0391 1.0391 1.0385 1.0379 1.0347 1.0950 1.0949 1.0967 1.0968 1.0990 1.0967 1.0972 1.0807 1.0962 1.0924 1.0960 1.0780 1.1142 0.0090 0.0090 0.0066 0.0162 0.0107 0.0138 0.0162 0.0440 0.0486 0.0862 0.0508 0.1101 0.0788 0.1208 0.1278 0.2232 0.2971 0.3002 0.4166 0.7408 0.4598 0.6839 0.6897 0.6337 0.5930 0.9045 0.9127 0.8196 0.6725 0.8220 0.7720 0.9884 0.6749 0.8507 0.8900 0.9833 1.0644 1.2376 1.2040 1.2686 2.6550 2.4918 3.2295 3.5100 4.2905 1.3234 4.2951 1.3496 1.5292 1.5652 1.4143 1.4416 1.4086 1.3157 1.3175 1.3197 1.3335 1.3532 1.3503 1.3362 1.3668 1.3880 1.3902 10.4158 7.2081 12.0370 5.3426 5.3474 5.3748 5.3816 5.4095 5.8884 5.8935 5.9408 5.9528 6.1023 6.1012 6.1061 6.0421 6.1322 6.1189 6.1401 6.0995 6.7018 0.1033 0.0110 0.0145 0.0055 2.2971 0.0425 0.0142 3.1634 0.0262 0.9934 0.0227 3.2701 0.2029 0.7160 0.7489 5.5312 0.2220 0.0995 0.2679 0.0237 4.8776 9.8579 2.3074 1.9496 8.3813 9.0040 0.0156 0.5542 65.2620 2.4274 0.8332 10.0292 13.6784 1.3330 0.6660 0.1883 0.5881 9.2393 44.7294 1.6460 0.8120 4.2541 0.1029 2.4066 0.6630 0.3549 0.7312 10.6789 1.4986 9.5574 26.0563 7.0367 2.6399 5.2221 21.9810 2.1558 12.8512 9.2689 0.1574 31.3616 17.8241 0.2357 0.0284 2.6099 46.1629 9.7373 76.4630 22.3618 10.3091 78.8355 28.4581 2.3756 36.0441 0.7717 48.3788 33.4501 29.5384 5.1264 14.2878 60.4783 25.4673 0.7055 6.7922 23.7009 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 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