Gaussian 09 GINC-KIMIK2022 CBGUSER 000199112 EM64L-G09RevD.01 2-Nov-2017 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 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26088.inp" -scrdir="/scratch/" chk=000199112.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 000199112 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 2 12 3 19 4 6 13 5 14 15 7 8 16 17 18 9 20 10 21 11 22 11 23 24 25 26 27 1.4278 1.4543 1.5031 1.0279 1.5471 1.5313 1.1225 1.5029 1.1074 1.1127 1.4033 1.4043 1.0977 1.094 1.0973 1.3976 1.0878 1.3968 1.0882 1.3981 1.0887 1.3989 1.0888 1.0874 1.0925 1.0932 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 14 4 4 7 3 3 3 16 16 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 3 19 19 4 6 13 6 13 13 5 14 15 14 15 15 7 8 8 16 17 18 17 18 18 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 25 26 27 26 27 27 108.8781 107.2012 101.7115 111.1091 106.1152 113.1461 107.163 111.9297 109.3887 108.9314 111.1089 110.2791 109.2886 111.0103 110.0565 104.9102 120.4351 120.0631 119.5019 110.7657 112.6665 110.9155 107.6931 107.4186 107.1486 120.1169 120.0432 119.84 120.1298 119.9382 119.9319 120.2594 119.8068 119.9338 120.2467 119.8377 119.9156 119.7453 120.1429 120.1118 110.5313 110.5015 101.5842 110.7766 111.5798 111.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 2 2 1 1 1 19 19 19 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 19 25 26 27 4 6 13 4 6 13 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -111.0723 132.2355 63.4868 -59.4991 -177.9793 165.8332 -71.0543 49.0324 -83.8456 39.267 159.3536 -165.1099 71.3607 -43.4697 71.0147 -52.5147 -167.3451 -49.8129 -173.3423 71.8273 58.1198 -62.5836 177.3056 177.9559 57.2525 -62.8583 -60.9516 178.345 58.2342 -100.5995 79.4335 22.5107 -157.4562 138.2098 -41.7572 -179.8584 0.1588 0.1088 -179.874 179.9058 -0.0292 -0.0615 -179.9964 -0.0875 179.9005 179.8954 -0.1166 -0.0075 -179.957 179.9275 -0.022 0.018 179.9763 -179.97 -0.0117 0.0295 -179.9288 179.9789 0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4918 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00237 0.00339 0.00437 0.00836 0.00975 0.01503 0.02046 0.02078 0.02085 0.02104 0.02108 0.02116 0.02117 0.02120 0.03815 0.04055 0.04349 0.04620 0.05556 0.05588 0.05721 0.06262 0.09351 0.09984 0.10606 0.12755 0.12971 0.14917 0.15927 0.15992 0.16000 0.16000 0.16000 0.16001 0.16009 0.16031 0.16152 0.16552 0.16813 0.17325 0.21994 0.21996 0.22023 0.23188 0.23491 0.25026 0.27364 0.29051 0.29547 0.31399 0.31833 0.32286 0.32863 0.33299 0.34026 0.34198 0.34279 0.34357 0.34491 0.34600 0.34958 0.35007 0.35033 0.35061 0.35141 0.35812 0.40133 0.41605 0.41766 0.43163 0.45158 0.45709 0.45910 0.49450 RFO step: Lambda=-2.67331839D-07. 1 2 3 0.00249058 0.00000289 0.00000000 0.00000152 0.00000016 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.85582 2.77451 2.84011 1.96803 2.94455 2.91580 2.09063 2.87549 2.09479 2.09129 2.67952 2.68374 2.08464 2.09432 2.08689 2.67254 2.07316 2.66872 2.07418 2.67118 2.07124 2.67383 2.07133 2.07071 2.09124 2.09092 2.08671 1.88127 1.87820 1.77946 1.89524 1.85204 1.98724 1.84247 1.97562 1.88923 1.91014 1.97077 1.90015 1.87056 1.92026 1.92746 1.87134 2.11952 2.09817 2.06542 1.91659 1.93249 1.93736 1.89346 1.89912 1.88377 2.11095 2.08269 2.08954 2.11099 2.08304 2.08912 2.09686 2.09188 2.09445 2.09696 2.09249 2.09373 2.08519 2.09923 2.09876 1.94486 1.94407 1.82638 1.90543 1.92035 1.92177 -2.12106 2.16987 1.03451 -1.09801 3.10919 3.09182 -1.00666 1.08894 -1.27782 0.90688 3.00248 -2.96975 1.17535 -0.84338 1.12161 -1.01648 -3.03520 -0.99904 -3.13713 1.12734 0.94687 -1.14368 3.04757 3.06418 0.97362 -1.11831 -1.11016 3.08247 0.99054 -1.84820 1.27965 0.27861 -2.87673 2.34099 -0.81435 3.12607 -0.01878 -0.00202 3.13631 -3.12461 0.02610 0.00366 -3.12882 -0.00136 3.13831 -3.13968 -0.00001 -0.00191 -3.13799 3.13054 -0.00555 0.00315 3.14043 -3.13651 0.00076 -0.00154 -3.13881 3.13454 -0.00273 -0.00022 0.00003 -0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00011 0.00007 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 0.00001 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00103 0.00006 -0.00009 -0.00008 -0.00036 0.00027 -0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00014 0.00013 0.00001 0.00008 -0.00001 0.00007 0.00003 0.00003 0.00004 0.00003 0.00005 0.00016 0.00011 -0.00003 -0.00019 0.00018 0.00005 0.00017 0.00051 -0.00026 -0.00031 -0.00011 0.00012 0.00004 0.00009 0.00015 -0.00004 -0.00031 -0.00011 0.00024 -0.00001 0.00008 -0.00007 0.00014 -0.00044 0.00028 0.00004 -0.00006 0.00003 0.00006 -0.00006 0.00000 0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 0.00001 -0.00005 -0.00002 0.00017 0.00039 0.00011 0.00028 0.00041 0.00026 -0.00082 -0.00074 -0.00104 -0.00059 -0.00052 -0.00082 0.00084 0.00107 0.00074 0.00086 0.00109 0.00076 0.00080 0.00102 0.00069 0.00061 0.00074 0.00081 0.00101 0.00114 0.00121 0.00113 0.00126 0.00133 -0.00143 -0.00134 -0.00140 -0.00131 -0.00137 -0.00128 0.00000 0.00011 -0.00009 0.00003 -0.00005 -0.00002 0.00004 0.00006 0.00009 0.00012 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00005 -0.00006 -0.00008 -0.00009 0.00001 0.00001 -0.00002 -0.00002 -0.00011 0.00009 -0.00003 0.00005 -0.00021 0.00019 0.00001 0.00008 0.00001 0.00001 0.00002 0.00005 -0.00009 0.00004 -0.00009 0.00002 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00002 0.00020 0.00053 0.00007 -0.00044 0.00017 0.00030 -0.00015 -0.00004 0.00017 0.00004 -0.00009 0.00018 -0.00012 -0.00006 0.00006 -0.00007 0.00012 -0.00004 -0.00015 -0.00024 -0.00009 0.00002 0.00038 0.00010 0.00004 0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00002 -0.00006 0.00010 -0.00004 -0.00043 0.00103 0.00104 0.00095 -0.00040 -0.00080 -0.00029 0.00034 -0.00007 0.00044 -0.00040 -0.00022 -0.00034 -0.00020 -0.00001 -0.00013 -0.00029 -0.00010 -0.00022 -0.00002 0.00021 0.00030 -0.00059 -0.00036 -0.00027 -0.00062 -0.00039 -0.00030 -0.00175 -0.00151 -0.00192 -0.00168 -0.00196 -0.00172 0.00034 0.00037 0.00010 0.00013 -0.00033 -0.00026 -0.00009 -0.00003 -0.00004 -0.00004 -0.00007 -0.00007 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00005 -0.00003 0.00005 0.00004 -0.00004 0.00004 -0.00004 -0.00114 0.00014 -0.00011 -0.00002 -0.00056 0.00046 -0.00003 0.00005 0.00003 0.00002 0.00001 0.00011 -0.00006 0.00018 0.00004 0.00003 0.00010 -0.00003 0.00008 0.00005 0.00003 0.00010 0.00003 0.00005 0.00017 0.00006 -0.00004 -0.00021 0.00038 0.00058 0.00024 0.00008 -0.00009 -0.00001 -0.00026 0.00008 0.00021 0.00013 0.00006 0.00014 -0.00043 -0.00017 0.00029 -0.00008 0.00020 -0.00011 -0.00001 -0.00068 0.00019 0.00006 0.00032 0.00013 0.00010 -0.00006 -0.00004 0.00006 0.00003 -0.00010 -0.00003 -0.00005 0.00008 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00004 -0.00011 -0.00003 -0.00008 -0.00008 0.00026 0.00036 -0.00031 0.00131 0.00146 0.00122 -0.00122 -0.00154 -0.00133 -0.00026 -0.00059 -0.00038 0.00044 0.00085 0.00041 0.00067 0.00108 0.00063 0.00051 0.00092 0.00047 0.00059 0.00095 0.00111 0.00043 0.00079 0.00095 0.00051 0.00087 0.00103 -0.00318 -0.00285 -0.00332 -0.00299 -0.00333 -0.00300 0.00034 0.00048 0.00001 0.00016 -0.00037 -0.00029 -0.00005 0.00003 0.00006 0.00008 -0.00009 -0.00006 0.00002 0.00006 -0.00006 -0.00003 -0.00009 -0.00001 -0.00011 -0.00004 0.00005 -0.00003 0.00002 -0.00006 2.85468 2.77465 2.84000 1.96800 2.94399 2.91626 2.09060 2.87555 2.09481 2.09131 2.67953 2.68384 2.08458 2.09449 2.08692 2.67257 2.07326 2.66869 2.07426 2.67123 2.07127 2.67393 2.07136 2.07076 2.09142 2.09098 2.08667 1.88106 1.87858 1.78004 1.89548 1.85212 1.98715 1.84246 1.97537 1.88931 1.91035 1.97091 1.90021 1.87070 1.91983 1.92729 1.87163 2.11944 2.09836 2.06531 1.91658 1.93181 1.93756 1.89352 1.89944 1.88390 2.11105 2.08263 2.08950 2.11106 2.08307 2.08902 2.09683 2.09183 2.09453 2.09696 2.09247 2.09375 2.08516 2.09925 2.09877 1.94489 1.94396 1.82635 1.90535 1.92027 1.92203 -2.12070 2.16956 1.03581 -1.09655 3.11041 3.09060 -1.00821 1.08760 -1.27808 0.90629 3.00210 -2.96931 1.17620 -0.84297 1.12228 -1.01540 -3.03457 -0.99853 -3.13621 1.12781 0.94746 -1.14273 3.04868 3.06460 0.97441 -1.11736 -1.10965 3.08334 0.99157 -1.85138 1.27680 0.27529 -2.87973 2.33767 -0.81735 3.12641 -0.01830 -0.00201 3.13647 -3.12498 0.02581 0.00360 -3.12879 -0.00130 3.13839 -3.13977 -0.00007 -0.00189 -3.13794 3.13047 -0.00558 0.00306 3.14042 -3.13663 0.00073 -0.00149 -3.13884 3.13456 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000031 0.009722 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.531599e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 2 12 3 19 4 6 13 5 14 15 7 8 16 17 18 9 20 10 21 11 22 11 23 24 25 26 27 1.5112 1.4682 1.5029 1.0414 1.5582 1.543 1.1063 1.5216 1.1085 1.1067 1.4179 1.4202 1.1031 1.1083 1.1043 1.4142 1.0971 1.4122 1.0976 1.4135 1.0961 1.4149 1.0961 1.0958 1.1066 1.1065 1.1042 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 14 4 4 7 3 3 3 16 16 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 3 19 19 4 6 13 6 13 13 5 14 15 14 15 15 7 8 8 16 17 18 17 18 18 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 25 26 27 26 27 27 107.7889 107.613 101.9555 108.589 106.1142 113.8604 105.5657 113.1948 108.2449 109.4428 112.9171 108.8704 107.1751 110.0228 110.4356 107.2197 121.4395 120.216 118.3399 109.8126 110.7233 111.0027 108.4875 108.8116 107.9323 120.9486 119.3293 119.7219 120.9509 119.3491 119.6979 120.141 119.8559 120.0031 120.1467 119.8909 119.9617 119.4725 120.2767 120.2503 111.4321 111.3868 104.6437 109.1731 110.0278 110.1094 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 2 2 2 1 1 1 19 19 19 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 19 25 26 27 4 6 13 4 6 13 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -121.5276 124.3244 59.2728 -62.9115 178.1437 177.1482 -57.6776 62.3914 -73.2138 51.9604 172.0294 -170.1541 67.3424 -48.3218 64.2635 -58.24 -173.9042 -57.2406 -179.7441 64.5917 54.2517 -65.5281 174.613 175.5643 55.7846 -64.0744 -63.6075 176.6127 56.7538 -105.8938 73.3184 15.9631 -164.8247 134.1291 -46.6587 179.1107 -1.0762 -0.1159 179.6973 -179.0269 1.4953 0.2095 -179.2683 -0.078 179.8117 -179.8904 -0.0007 -0.1094 -179.7937 179.3665 -0.3177 0.1805 179.9332 -179.709 0.0436 -0.088 -179.8406 179.5961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427811 0.000000 2.359489 1.503069 0.000000 3.680436 2.437980 1.547122 0.000000 4.817671 3.773845 2.515352 1.502880 0.000000 2.997137 2.532511 1.531316 2.551099 3.124861 0.000000 5.802437 4.762255 3.444926 2.522810 1.403301 3.478755 0.000000 5.282425 4.435748 3.248693 2.518941 1.404263 4.070953 2.425296 0.000000 6.976685 6.034560 4.642388 3.806182 2.427105 4.602251 1.397629 2.796147 0.000000 6.550674 5.780174 4.498199 3.803099 2.427360 5.062712 2.796481 1.396777 2.419166 0.000000 7.303922 6.467505 5.076560 4.309185 2.806312 5.289199 2.424371 2.424100 1.398147 1.398863 0.000000 1.454349 2.344681 3.296247 4.394175 5.458325 4.261506 6.637745 5.606745 7.733374 6.870209 7.837980 0.000000 2.486871 2.124866 1.122526 2.192424 2.688417 2.172641 3.773726 2.923881 4.744179 4.101451 4.882046 3.062946 0.000000 4.125289 2.778361 2.192649 1.107449 2.162998 2.750497 2.652903 3.412406 4.035179 4.568781 4.819974 5.009956 3.113196 0.000000 3.808581 2.534665 2.183767 1.112652 2.154897 3.494982 3.343312 2.715088 4.511155 4.068275 4.803673 4.191430 2.600435 1.760267 0.000000 2.700928 2.787845 2.177606 3.507032 4.106157 1.097748 4.503849 4.879375 5.529896 5.838023 6.124707 4.012196 2.518436 3.763774 4.330166 0.000000 3.502866 2.848671 2.198395 2.813516 3.535972 1.093999 3.637507 4.709701 4.853852 5.698931 5.763045 4.864339 3.107788 2.559868 3.767596 1.769706 0.000000 3.939276 3.480012 2.179163 2.832390 2.838757 1.097314 2.900840 3.717330 3.808241 4.459256 4.501165 5.086623 2.502716 3.111653 3.878174 1.769273 1.763192 0.000000 1.921203 1.027893 2.104430 2.850525 4.260989 2.634009 5.035745 5.144305 6.381174 6.466143 6.999497 3.034514 2.975661 2.787852 3.066145 2.872441 2.551649 3.683362 0.000000 5.860375 4.772087 3.586924 2.732252 2.163558 3.328810 1.087777 3.413019 2.156287 3.884249 3.408143 6.864366 4.181945 2.430419 3.653515 4.377348 3.160275 2.860804 4.819561 0.000000 4.906929 4.173144 3.243688 2.723794 2.163620 4.362466 3.412521 1.088159 3.884302 2.156818 3.409026 4.964752 2.712888 3.753193 2.561572 5.042665 5.089313 4.218897 5.017540 4.314247 0.000000 7.809515 6.867276 5.482823 4.677934 3.412403 5.215662 2.156720 3.884875 1.088729 3.406288 2.158541 8.664803 5.671989 4.723627 5.443249 6.119278 5.321938 4.358751 7.105919 2.480067 4.973030 0.000000 7.123004 6.466509 5.264928 4.673871 3.413010 5.926877 3.885257 2.156323 3.406095 1.088776 2.159030 7.255944 4.696304 5.521666 4.782287 6.609380 6.648337 5.346107 7.241797 4.973025 2.481452 4.305930 0.000000 8.322536 7.533599 6.127265 5.396622 3.893750 6.266743 3.409798 3.409239 2.159699 2.160013 1.087439 8.827954 5.874292 5.886877 5.869400 7.053816 6.743656 5.406375 8.073356 4.305529 4.306291 2.487491 2.487419 0.000000 2.103143 2.631648 3.176944 4.128581 4.977450 4.328967 6.247105 4.881983 7.224967 6.085633 7.159583 1.092508 2.637241 4.936649 3.847711 4.217929 5.082793 4.976565 3.544391 6.639098 4.128074 8.214247 6.362884 8.109238 0.000000 2.103282 2.599173 3.835119 4.678002 5.887401 4.909920 7.094720 6.087047 8.258717 7.412433 8.400913 1.093174 3.797657 5.168422 4.275320 4.780912 5.347061 5.807417 3.117011 7.268656 5.402207 9.195782 7.807958 9.419569 1.798861 0.000000 1.988447 3.230528 4.089882 5.342279 6.335077 4.801942 7.459895 6.447207 8.510449 7.639636 8.593407 1.095068 3.770182 5.949111 5.236818 4.313601 5.435174 5.603062 3.788912 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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 -18.77363 -14.01790 -9.92795 -9.92411 -9.90714 -9.89995 -9.89951 -9.89819 -9.89722 -9.89669 -9.89251 -9.87503 -0.97524 -0.78669 -0.77141 -0.70609 -0.67552 -0.66132 -0.61537 -0.58920 -0.54779 -0.53772 -0.51585 -0.46396 -0.44519 -0.42578 -0.41358 -0.40256 -0.39095 -0.38041 -0.37796 -0.37232 -0.35622 -0.35343 -0.33326 -0.32503 -0.30882 -0.30252 -0.29898 -0.29092 -0.28596 -0.22522 -0.21943 -0.20284 -0.17718 -0.03307 -0.03011 0.05199 0.07705 0.09289 0.09850 0.10557 0.10705 0.11911 0.12621 0.13612 0.14237 0.14413 0.15033 0.15814 0.16587 0.17254 0.18259 0.18834 0.19309 0.20205 0.20995 0.21889 0.22403 0.23358 0.25010 0.25391 0.25898 0.27197 0.28494 0.29168 0.29953 0.30677 0.32937 0.33652 0.34473 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2.636361 3.795960 2.634561 4.910729 4.962153 3.995082 5.003386 4.340904 0.000000 7.997879 6.965966 5.628784 4.741373 3.453344 5.366387 2.178250 3.915684 1.096055 3.438085 2.179182 9.064508 5.913308 4.757688 5.485615 6.340003 5.333488 4.593218 7.053545 2.503805 5.013236 0.000000 7.376705 6.560863 5.290211 4.726950 3.454166 5.817003 3.915907 2.176843 3.437618 1.096098 2.180036 7.828463 4.755699 5.584348 4.867321 6.528612 6.507024 5.148925 7.236450 5.012965 2.502260 4.346109 0.000000 8.566031 7.647940 6.229915 5.470487 3.949006 6.279852 3.444953 3.444023 2.181885 2.182866 1.095775 9.355048 6.061949 5.951726 5.949445 7.126986 6.661691 5.400772 8.056490 4.348341 4.347785 2.514070 2.514373 0.000000 2.137206 2.658159 3.393118 4.452823 5.485037 4.424801 6.758745 5.510459 7.828361 6.775048 7.839778 1.106637 2.940478 5.131185 4.165431 4.172941 5.146252 5.134227 3.543542 7.068442 4.764874 8.807233 7.086864 8.822978 0.000000 2.136515 2.688238 4.012270 4.959968 6.291466 4.933072 7.446041 6.644703 8.687335 8.007289 8.938421 1.106466 4.039900 5.294304 4.645235 4.662270 5.319912 5.880508 3.112249 7.512899 6.028678 9.585585 8.468160 9.985451 1.803662 0.000000 2.048096 3.341427 4.257707 5.581874 6.696009 4.796152 7.809300 6.913959 8.929029 8.153160 9.085622 1.104239 4.037757 6.054526 5.520413 4.175477 5.385177 5.627820 3.894350 7.951964 6.308105 9.818291 8.535193 10.068235 1.811352 1.812114 0.000000 2.3780761 0.3847427 0.3616678 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4889 LenP2D= 16687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.11D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.053255769134 -519.136313489804 -0.083057720670 -519.268538223470 -0.132224733666 -519.267451552667 0.001086670803 -519.270222822118 -0.002771269451 -519.270380983105 -0.000158160987 -519.270391307959 -0.000010324854 -519.270332786280 0.000058521679 -519.270332752971 0.000000033309 -519.270332993089 -0.000000240118 -519.270333027053 -0.000000033965 -519.270333030470 -0.000000003416 -519.270333030860 -0.000000000390 -519.270333030897 -0.000000000037 -519.270333030897 0.000000000000 -519.270333031 15 5.171518426345e+02 -2.571199903668e+03 8.537963861801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.34118853e-02 -4.34876686e-02 -2.49529540e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023321755 -0.001185692 0.028425660 0.021131050 -0.001513755 -0.017027042 -0.001408793 -0.000166145 -0.008347047 -0.003697287 -0.005232426 -0.007710094 -0.006314610 0.004978657 -0.007928023 0.001377192 -0.001776840 0.010119908 0.000684681 0.002904190 -0.000046234 -0.002285695 -0.002837053 0.000745690 0.007783744 0.008262347 0.001267344 0.002352783 -0.010337218 0.002989814 0.009350728 -0.001895154 0.002666328 -0.004117447 0.007481011 0.007543879 -0.003796871 0.006512948 -0.008356552 -0.000085106 0.002181856 0.002856569 -0.001270050 0.000612799 0.005762700 -0.003803447 -0.000994156 0.003044997 -0.001496081 0.005723299 -0.007398523 0.004897711 -0.000382066 0.001839569 0.004063424 0.008339263 -0.006457425 -0.002228100 0.005189836 -0.001970335 -0.004393811 -0.004033528 -0.001253122 0.003734939 0.003592681 0.000335025 0.001631198 -0.004791576 0.000973863 0.005444141 -0.001211453 0.001415297 0.004742445 -0.008746222 -0.000003950 -0.004115874 -0.003005186 -0.006411412 -0.004859109 -0.007670420 0.002923116 0.028425660 0.006905772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.279103979423 -519.279259218909 -0.000155239486 -519.279259324310 -0.000000105401 -519.279259920546 -0.000000596236 -519.279240410506 0.000019510040 -519.279240515431 -0.000000104925 -519.279240577770 -0.000000062339 -519.279240623732 -0.000000045962 -519.279240630178 -0.000000006446 -519.279240630248 -0.000000000070 -519.279240630263 -0.000000000015 -519.279240630269 -0.000000000006 -519.279240630 12 5.165689861177e+02 -2.549117334786e+03 8.431235080531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.777692 -14.024238 -9.929138 -9.927753 -9.914447 -9.905390 -9.905265 -9.904137 -9.902834 -9.902636 -9.900112 -9.875549 -0.943851 -0.784816 -0.770453 -0.701863 -0.672040 -0.654907 -0.614679 -0.589295 -0.546356 -0.535832 -0.513805 -0.460316 -0.437414 -0.418083 -0.412194 -0.401954 -0.384786 -0.381176 -0.373288 -0.370607 -0.353442 -0.350174 -0.334450 -0.323302 -0.307485 -0.302895 -0.298548 -0.292499 -0.283386 -0.224411 -0.218122 -0.204296 -0.188541 -0.037668 -0.035037 0.016371 0.071079 0.090582 0.094711 0.102406 0.107103 0.116228 0.121937 0.132651 0.134750 0.140969 0.149901 0.154252 0.164361 0.173289 0.178854 0.187018 0.190931 0.193882 0.209529 0.212599 0.216335 0.230975 0.246048 0.253223 0.262375 0.267428 0.279911 0.283264 0.292442 0.302212 0.325296 0.331515 0.334824 0.342430 0.355166 0.358905 0.364753 0.371560 0.385170 0.404603 0.410485 0.414417 0.421998 0.435540 0.450169 0.466628 0.496182 0.503535 0.509615 0.530277 0.550940 0.569910 0.599312 0.613227 0.625861 0.639090 0.655352 0.665552 0.718590 0.741200 0.751942 0.771465 0.833551 0.864315 0.879492 0.904318 0.913324 0.921525 0.935758 0.973829 0.979096 1.026020 1.032126 1.048223 1.061556 1.069123 1.079057 1.107545 1.118383 1.138317 1.155800 1.185954 1.192737 1.240658 1.282006 1.353196 1.361628 1.491547 1.501363 1.688693 22.321553 22.510324 22.520012 22.554706 22.563477 22.637417 22.657901 22.675744 22.680517 22.778408 31.472529 41.501782 29.119259 22.049269 15.959448 15.958928 15.955935 15.956004 15.955858 15.956328 15.954954 15.954994 15.956280 15.956470 2.410143 1.682933 1.659992 1.598379 1.602398 1.607833 1.433807 1.699101 1.405685 1.506543 1.349462 1.059196 1.474946 1.241604 1.223430 1.312529 1.375336 1.218625 1.122105 1.189528 1.368995 1.260366 1.213615 1.025627 1.464911 1.306092 1.279646 1.350945 1.514555 1.131546 1.309991 2.187652 1.963247 1.380644 1.432288 2.765720 1.307402 1.472782 1.280400 1.643860 1.163970 1.248789 1.153239 1.127621 1.211735 1.174276 1.271561 1.366797 1.174853 1.165421 1.337809 1.217156 1.320957 1.325511 1.244111 1.329623 1.167755 1.202866 1.183018 1.133785 1.257138 1.276652 1.210565 1.162332 1.309960 1.579085 1.691975 1.638108 2.009907 1.728619 1.786178 1.525587 1.893969 1.652728 1.753874 1.567157 2.211987 1.918112 1.790572 2.198745 2.211247 2.066799 1.885033 1.807165 1.854274 2.025561 2.148372 2.176791 2.026270 2.131582 2.787719 2.497145 2.171587 1.877148 2.430674 2.510559 2.411136 2.693228 2.458962 2.978688 2.976618 2.868551 2.929231 2.962463 2.957355 2.999661 2.935125 2.944031 2.900907 2.805915 2.615585 2.585805 2.715141 2.661995 2.649381 2.592435 2.523997 2.754077 2.767951 2.713970 2.761647 2.763701 2.908273 3.055202 3.620714 5.029280 57.408748 57.404927 57.403179 57.406621 57.407992 57.398066 57.383115 57.387765 57.393803 57.381880 80.070076 105.845913 5.165689861177D+02 PT1000.100S Thu Nov 2 20:57:15 2017 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.271918 -0.234732 -0.101829 -0.587307 0.499327 -0.729118 -0.424520 -0.410122 -0.235526 -0.232934 -0.247983 -0.478589 0.243122 0.206943 0.232677 0.251061 0.200880 0.241644 0.263887 0.240353 0.240873 0.227592 0.227087 0.231663 0.207997 0.221735 0.217736 0.00000 -9.90539 -9.90526 -9.90414 -9.90283 -9.90264 -9.90011 -9.87555 -0.94385 -0.78482 -0.77045 -0.70186 -0.67204 -0.65491 -0.61468 -0.58930 -0.54636 -0.53583 -0.51380 -0.46032 -0.43741 -0.41808 -0.41219 -0.40195 -0.38479 -0.38118 -0.37329 -0.37061 -0.35344 -0.35017 -0.33445 -0.32330 -0.30748 -0.30290 -0.29855 -0.29250 -0.28339 -0.22441 -0.21812 -0.20430 -0.18854 -0.03767 -0.03504 0.01637 0.07108 0.09058 0.09471 0.10241 0.10710 0.11623 0.12194 0.13265 0.13475 0.14097 0.14990 0.15425 0.16436 0.17329 0.17885 0.18702 0.19093 0.19388 0.20953 0.21260 0.21634 0.23097 0.24605 0.25322 0.26237 0.26743 0.27991 0.28326 0.29244 0.30221 0.32530 0.33151 0.33482 0.34243 0.35517 0.35890 0.36475 0.37156 0.38517 0.40460 0.41049 0.41442 0.42200 0.43554 0.45017 0.46663 0.49618 0.50353 0.50961 0.53028 0.55094 0.56991 0.59931 0.61323 0.62586 0.63909 0.65535 0.66555 0.71859 0.74120 0.75194 0.77147 0.83355 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13260 0.85914 0.96485 0.92751 1.10836 1.14564 1.08195 0.32698 0.36296 0.36880 1.15989 0.83031 0.88395 0.84642 0.84774 1.11558 0.90418 0.11891 0.28218 0.24290 1.17444 0.81408 0.74016 0.53662 0.77077 0.92323 0.87046 0.00435 0.21439 0.05968 1.17426 0.81413 0.72095 0.69830 0.86255 0.93476 0.88022 0.09909 0.25045 0.14399 1.17443 0.81400 0.75708 0.39395 0.89422 0.90873 0.76911 -0.13309 -0.23783 0.15986 1.17424 0.81434 0.72455 0.68824 0.93396 0.87476 0.90478 0.23433 0.15825 0.19393 1.17440 0.81405 0.75261 0.55095 0.90906 0.92068 0.77969 0.07281 0.19617 0.25102 1.17439 0.81405 0.75136 0.55175 0.91655 0.91726 0.77863 0.11787 0.14008 0.23073 1.17442 0.81415 0.75576 0.51930 0.91473 0.91989 0.76733 0.07228 0.06890 0.22125 1.17442 0.81415 0.75552 0.52259 0.90684 0.92682 0.76897 0.00000 0.12563 0.23653 1.17442 0.81418 0.75471 0.53311 0.92595 0.90273 0.77439 0.14157 -0.01132 0.23335 1.17441 0.81434 0.75465 0.64944 0.86992 0.78747 0.96069 0.15823 0.10463 0.20153 0.51782 0.24370 0.51338 0.28684 0.50933 0.25683 0.50766 0.23876 0.50970 0.29985 0.50901 0.25809 0.50588 0.23542 0.51653 0.25210 0.51613 0.25151 0.51624 0.25962 0.51630 0.25994 0.51598 0.25636 0.51345 0.27521 0.51344 0.27100 0.51209 0.27026 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.278798 -0.232060 -0.108185 -0.578705 0.499555 -0.701359 -0.421444 -0.392674 -0.228016 -0.231471 -0.243082 -0.475320 0.238476 0.199785 0.233840 0.253576 0.190456 0.232891 0.258700 0.231372 0.232358 0.224134 0.223764 0.227660 0.211341 0.215563 0.217644 0.00000 7.83281978e-02 -6.53798992e-02 -9.47886538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1991 -0.1662 -0.2409 0.3540 -68.1817 -66.2266 -77.0026 2.9889 2.8754 -4.3504 2.2886 4.2437 -6.5323 2.9889 2.8754 -4.3504 33.2335 -24.2525 2.7171 11.2002 -24.0191 7.6574 1.3182 -6.7658 -2.9561 5.1115 -2999.1259 -485.7169 -306.9738 104.1025 180.1805 -5.6069 -14.3728 152.7319 3.4024 -587.5686 -632.9614 -138.8857 -50.5196 55.9561 2.3178 0 -519.2792406 6.061E-9 5.134E-5 1.701525,3.1551122,-4.8566373,2.222169,2.1378203,-3.2344046 C01 [X(C10H15N1O1)] 0.0783282 -0.0653799 -0.0947887 @ 0.000135576 0.000046453 -0.000124664 -0.000129710 -0.000015948 0.000186371 0.000007267 -0.000078304 -0.000135487 -0.000124372 0.000002822 0.000061247 -0.000048060 0.000019794 -0.000026083 0.000057273 0.000055128 0.000204853 0.000021446 -0.000039458 -0.000005322 0.000053375 0.000014037 0.000017169 -0.000004284 0.000020941 -0.000001733 -0.000032308 -0.000017504 -0.000006399 0.000011117 0.000007697 -0.000009973 -0.000048134 0.000013143 -0.000030243 0.000002848 -0.000008767 -0.000020399 0.000029934 0.000038937 0.000032932 0.000025732 -0.000014785 0.000004000 -0.000003364 -0.000013660 -0.000039003 -0.000022171 0.000020677 -0.000052976 0.000014369 -0.000005854 -0.000013494 0.000002651 0.000001785 -0.000006531 -0.000013518 0.000034911 0.000001328 -0.000008751 -0.000020626 -0.000008820 -0.000005059 0.000016095 0.000000725 0.000000551 -0.000008712 -0.000010702 0.000012510 -0.000001043 -0.000002465 0.000024231 -0.000059322 0.000006128 0.000017018 -0.000001980 -0.000026523 0.000023836 -0.000006456 0.000006065 150.11309999999997 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000199112 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28485.inp" -scrdir="/scratch/" chk=000199112-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 000199112 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000266 0.000068 0.103642 0.033289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.1455892550 150 348 150 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511233 0.000000 2.432510 1.502922 0.000000 3.787828 2.446771 1.558188 0.000000 4.985582 3.825002 2.567078 1.521645 0.000000 2.927673 2.552575 1.542973 2.588934 3.139809 0.000000 5.967144 4.835394 3.563668 2.564521 1.417942 3.610547 0.000000 5.501844 4.508112 3.261598 2.550958 1.420172 3.984265 2.437064 0.000000 7.174209 6.129513 4.766588 3.865597 2.464387 4.701477 1.414249 2.819647 0.000000 6.788793 5.872054 4.542495 3.855094 2.464600 4.992656 2.819830 1.412226 2.442976 0.000000 7.535300 6.572004 5.171164 4.374723 2.853232 5.300583 2.450662 2.450195 1.413525 1.414928 0.000000 1.468205 2.407319 3.454098 4.639057 5.830187 4.260842 6.988338 6.094936 8.154753 7.399275 8.338638 0.000000 2.623376 2.091665 1.106315 2.175151 2.776689 2.177410 3.957142 2.957057 4.954346 4.194660 5.055649 3.306890 0.000000 4.124853 2.732222 2.184961 1.108514 2.167782 2.813957 2.664442 3.449781 4.071074 4.623308 4.875621 5.115173 3.087062 0.000000 3.955998 2.544048 2.161262 1.106662 2.171639 3.510697 3.360947 2.777299 4.556914 4.142948 4.874249 4.483642 2.499489 1.783209 0.000000 2.531023 2.770247 2.179804 3.535008 4.151400 1.103144 4.677391 4.822296 5.689822 5.807388 6.192452 3.873523 2.534703 3.798286 4.322531 0.000000 3.401303 2.872376 2.195272 2.820067 3.478924 1.108265 3.646236 4.593434 4.829301 5.578790 5.682413 4.821677 3.102798 2.591265 3.791326 1.794583 0.000000 3.894395 3.501347 2.195850 2.887602 2.861414 1.104332 3.111090 3.567154 3.958222 4.324563 4.495905 5.130961 2.508849 3.228753 3.890789 1.795030 1.789261 0.000000 2.005109 1.041434 2.083569 2.739129 4.181360 2.701095 4.962040 5.109132 6.331010 6.445214 6.972712 3.054780 2.956065 2.588359 2.966886 2.963459 2.600172 3.739587 0.000000 5.991048 4.838433 3.734888 2.770251 2.176707 3.570265 1.097069 3.432540 2.177643 3.916889 3.442261 7.135096 4.386961 2.421318 3.651746 4.649411 3.269876 3.240000 4.731371 0.000000 5.139734 4.239737 3.208460 2.747533 2.179372 4.223287 3.432794 1.097611 3.917208 2.176011 3.442374 5.487720 2.636361 3.795960 2.634560 4.910730 4.962153 3.995082 5.003386 4.340904 0.000000 7.997880 6.965966 5.628784 4.741373 3.453344 5.366387 2.178250 3.915683 1.096055 3.438086 2.179182 9.064508 5.913308 4.757688 5.485615 6.340003 5.333488 4.593218 7.053545 2.503805 5.013236 0.000000 7.376705 6.560863 5.290211 4.726950 3.454166 5.817002 3.915907 2.176842 3.437617 1.096097 2.180035 7.828463 4.755699 5.584347 4.867321 6.528612 6.507024 5.148926 7.236449 5.012965 2.502260 4.346109 0.000000 8.566032 7.647941 6.229915 5.470487 3.949006 6.279851 3.444953 3.444022 2.181885 2.182867 1.095775 9.355047 6.061949 5.951725 5.949444 7.126986 6.661691 5.400772 8.056490 4.348342 4.347785 2.514070 2.514373 0.000000 2.137205 2.658160 3.393117 4.452823 5.485037 4.424801 6.758746 5.510459 7.828360 6.775048 7.839778 1.106637 2.940478 5.131185 4.165431 4.172941 5.146251 5.134227 3.543542 7.068442 4.764874 8.807233 7.086864 8.822977 0.000000 2.136513 2.688238 4.012270 4.959968 6.291466 4.933071 7.446041 6.644703 8.687334 8.007288 8.938421 1.106466 4.039900 5.294304 4.645235 4.662270 5.319911 5.880508 3.112249 7.512898 6.028678 9.585584 8.468160 9.985450 1.803662 0.000000 2.048096 3.341428 4.257707 5.581874 6.696010 4.796152 7.809301 6.913959 8.929029 8.153160 9.085623 1.104240 4.037758 6.054527 5.520414 4.175477 5.385176 5.627820 3.894350 7.951964 6.308106 9.818292 8.535194 10.068236 1.811353 1.812114 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:6,12,11,9,10,7,8,4,3,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s1;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3780757 0.3847427 0.3616678 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= 5253 NPrTT= 26403 LenC2= 4889 LenP2D= 16687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.11D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.076351189361 -519.153154022121 -0.076802832760 -519.276257031048 -0.123103008927 -519.274068816324 0.002188214723 -519.278906856008 -0.004838039684 -519.279160249763 -0.000253393755 -519.279168636535 -0.000008386772 -519.279214952378 -0.000046315843 -519.279214666336 0.000000286041 -519.279215251909 -0.000000585573 -519.279215317583 -0.000000065673 -519.279215322810 -0.000000005228 -519.279215322922 -0.000000000111 -519.279215322982 -0.000000000060 -519.279215322987 -0.000000000006 -519.279215323 15 5.165691766073e+02 -2.549117691963e+03 8.431237107780e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862831. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.15D+02 7.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.16D+01 1.69D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.86D-01 5.88D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.35D-05 6.81D-04. 41 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 6.60D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 4.72D-13 5.66D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 3.60D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.902 4.782 114.067 -11.476 6.995 79.818 245.075 10.406 221.760 -28.349 21.168 133.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018S Thu Nov 2 21:01:42 2017 -18.77769 -14.02424 -9.92914 -9.92775 -9.91445 -9.90538 -9.90526 -9.90413 -9.90282 -9.90263 -9.90012 -9.87554 -0.94385 -0.78481 -0.77045 -0.70186 -0.67204 -0.65490 -0.61468 -0.58930 -0.54635 -0.53583 -0.51380 -0.46031 -0.43741 -0.41808 -0.41219 -0.40195 -0.38478 -0.38117 -0.37329 -0.37061 -0.35344 -0.35017 -0.33445 -0.32329 -0.30748 -0.30289 -0.29855 -0.29250 -0.28338 -0.22441 -0.21812 -0.20430 -0.18854 -0.03766 -0.03504 0.01637 0.07108 0.09058 0.09472 0.10240 0.10711 0.11623 0.12193 0.13265 0.13475 0.14097 0.14990 0.15425 0.16437 0.17329 0.17885 0.18700 0.19093 0.19388 0.20954 0.21261 0.21633 0.23097 0.24606 0.25320 0.26237 0.26744 0.27993 0.28326 0.29248 0.30223 0.32530 0.33152 0.33483 0.34244 0.35518 0.35891 0.36477 0.37153 0.38519 0.40465 0.41050 0.41442 0.42201 0.43555 0.45017 0.46662 0.49618 0.50353 0.50961 0.53029 0.55094 0.56990 0.59932 0.61322 0.62587 0.63910 0.65536 0.66558 0.71859 0.74121 0.75190 0.77147 0.83358 0.86432 0.87950 0.90433 0.91333 0.92153 0.93577 0.97383 0.97910 1.02604 1.03214 1.04821 1.06157 1.06912 1.07906 1.10756 1.11840 1.13832 1.15579 1.18595 1.19274 1.24066 1.28200 1.35321 1.36160 1.49154 1.50135 1.68868 22.32156 22.51033 22.52002 22.55471 22.56348 22.63742 22.65791 22.67575 22.68052 22.77841 31.47253 41.50178 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.278777 -0.232124 -0.108244 -0.578652 0.499575 -0.701214 -0.421416 -0.392794 -0.228037 -0.231425 -0.243125 -0.475332 0.238486 0.199792 0.233865 0.253552 0.190417 0.232852 0.258719 0.231340 0.232398 0.224142 0.223759 0.227681 0.211337 0.215565 0.217660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.278777 0.026595 0.130242 -0.144995 0.499575 -0.024393 -0.190076 -0.160397 -0.003895 -0.007666 -0.015444 0.169231 0.00000 -8.71918552e-02 6.28358339e-02 -8.90280055e-02 1.57902192e+02 4.78236950e+00 1.14067050e+02 -1.14757429e+01 6.99548380e+00 7.98176555e+01 -12.0887 -7.9600 -0.0007 -0.0005 -0.0003 6.0563 27.6006 35.1404 63.3090 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 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 27.4385 34.8697 63.2019 75.4215 92.4607 164.6094 218.6934 234.4048 243.9408 276.3966 339.1802 380.7503 403.5201 428.8555 471.2495 524.1091 584.8172 617.6216 704.9043 752.0782 753.2290 821.6829 839.0893 852.8158 891.4267 908.9877 919.3290 937.0505 974.9491 990.2063 993.6154 1003.6488 1026.6513 1048.7717 1094.2143 1107.5577 1117.4902 1141.9764 1163.1521 1171.6470 1186.7722 1209.4006 1215.1667 1273.8194 1313.2219 1329.1051 1334.5554 1381.7677 1382.6156 1401.1226 1415.8995 1439.8278 1440.2933 1469.3514 1473.6147 1477.3971 1481.1076 1484.5158 1592.9196 1614.0868 2959.7152 2972.2323 2979.4027 3014.1606 3043.1120 3052.9805 3070.7722 3092.1814 3099.1163 3113.8566 3117.0057 3131.8594 3143.2801 3162.0581 3296.2515 3.0780 3.4915 2.9627 3.6703 3.0356 1.3393 2.3469 1.1627 3.7416 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