Gaussian 09 GINC-KIMIK2029 CBGUSER 000296021 EM64L-G09RevD.01 18-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 150.11309999999997 0 1 AuxInfo=1/0/N:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12240.inp" -scrdir="/scratch/" chk=000296021.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 000296021 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 3 7 19 4 5 13 14 15 16 17 18 8 9 20 21 22 10 23 11 24 12 25 12 26 27 1.4608 1.3763 1.5011 1.4891 1.0305 1.544 1.5324 1.1238 1.1034 1.1017 1.0967 1.0985 1.0938 1.3998 1.4113 1.1027 1.1022 1.1004 1.4004 1.0835 1.3904 1.0864 1.3954 1.0901 1.4038 1.0901 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 14 3 3 3 16 16 17 1 1 8 2 2 2 20 20 21 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 19 19 4 5 13 5 13 13 3 14 15 14 15 15 16 17 18 17 18 18 8 9 9 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 118.3006 112.3671 108.8859 108.734 108.2545 109.5371 112.091 109.3558 108.0805 109.4708 102.6828 109.32 108.5129 112.8866 112.4035 110.6368 111.016 111.1672 111.9465 106.3951 107.6185 108.4647 125.3868 112.653 121.9602 108.4158 109.6685 114.9311 106.962 108.3447 108.2266 118.1734 121.8539 119.9726 118.4473 119.5832 121.9695 120.8728 119.2236 119.9036 120.6012 119.7066 119.6922 119.9451 120.2167 119.8381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 7 7 7 19 19 19 3 3 3 19 19 19 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 1 1 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 6 6 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 14 15 8 9 4 5 13 4 5 13 20 21 22 20 21 22 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 177.4799 57.3924 -63.3546 0.3621 -179.771 162.5562 -78.2767 43.4412 42.0362 161.2033 -77.0789 -179.8371 63.7046 -58.4657 -59.2294 -175.6877 62.142 -77.8463 39.7408 165.7429 162.8721 -79.5408 46.4614 43.7722 161.3593 -72.6385 64.3414 -53.8886 -175.3683 -177.1728 64.5971 -56.8825 -58.9375 -177.1675 61.3529 179.9087 -0.2049 0.0535 179.9399 -179.9042 0.0386 -0.0321 179.9107 -0.0444 179.9506 -179.933 0.062 0.0008 -179.9942 -179.9406 0.0645 0.0148 179.9993 -179.9802 0.0044 0.0076 -179.977 -179.9974 0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4866 LenP2D= 16547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.30D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00348 0.00365 0.00553 0.00884 0.01649 0.02002 0.02010 0.02029 0.02073 0.02088 0.02089 0.02104 0.02116 0.02126 0.02153 0.04345 0.04862 0.05424 0.05524 0.05567 0.05801 0.05913 0.06752 0.07279 0.11049 0.11675 0.13475 0.15501 0.15733 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16045 0.16104 0.16743 0.17558 0.21983 0.22000 0.22644 0.23381 0.23599 0.25499 0.27480 0.27612 0.29767 0.30734 0.31338 0.32994 0.33357 0.33411 0.33464 0.33582 0.33728 0.33872 0.34103 0.34431 0.34792 0.34807 0.35144 0.35235 0.35558 0.38171 0.40898 0.41786 0.42315 0.44773 0.45132 0.45808 0.47466 0.50553 RFO step: Lambda=-6.71889026D-07. 1 2 3 0.00211078 0.00000310 0.00000000 0.00000281 0.00000244 0.00000244 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 2.78995 2.65652 2.79827 2.78684 1.94496 2.89779 2.91766 2.11829 2.09541 2.09500 2.08518 2.08803 2.09000 2.67844 2.67822 2.08679 2.08798 2.11373 2.67341 2.06704 2.66212 2.06840 2.66815 2.07114 2.67780 2.07072 2.06910 2.05972 2.01989 1.90951 1.94971 1.88952 1.94592 1.94882 1.91018 1.87638 1.89156 1.86792 1.91401 1.91419 1.91677 1.93020 1.92007 1.93795 1.92272 1.93566 1.88536 1.87609 1.90462 2.16851 2.01449 2.10018 1.90451 1.93112 1.99062 1.87015 1.88512 1.87805 2.08057 2.11530 2.08732 2.08971 2.07283 2.12064 2.11028 2.07873 2.09418 2.10389 2.08341 2.09589 2.08175 2.10063 2.10081 3.12591 1.04757 -1.06275 0.00214 3.13958 2.98647 -1.19457 0.92422 0.76573 2.86788 -1.29652 -3.00215 1.22755 -0.89258 -0.80167 -2.85515 1.30791 -1.07182 1.00474 3.12712 3.08708 -1.11954 1.00284 1.03605 3.11262 -1.04819 1.10033 -0.98756 -3.09810 -3.09288 1.10241 -1.00813 -1.05141 -3.13930 1.03335 3.13794 -0.00592 0.00069 3.14002 -3.13832 0.00130 -0.00070 3.13892 -0.00029 3.14081 -3.13966 0.00144 0.00031 3.14150 -3.13926 0.00193 -0.00010 3.14136 -3.14119 0.00027 0.00009 -3.14137 -3.14110 0.00063 0.00003 -0.00016 -0.00022 0.00001 -0.00008 0.00007 -0.00010 -0.00001 0.00008 -0.00008 0.00005 0.00003 0.00003 0.00006 0.00018 0.00001 0.00005 -0.00003 0.00011 0.00000 -0.00005 0.00001 -0.00005 0.00002 0.00013 0.00002 0.00002 0.00022 -0.00010 0.00006 0.00000 0.00003 -0.00010 0.00001 0.00008 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00011 -0.00006 -0.00005 0.00004 0.00004 -0.00006 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00002 0.00000 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 0.00008 -0.00007 0.00033 0.00022 0.00012 0.00015 -0.00006 -0.00009 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00006 0.00001 -0.00001 -0.00008 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00044 -0.00016 -0.00036 0.00013 -0.00026 -0.00023 0.00025 0.00003 0.00009 0.00012 -0.00012 0.00001 0.00002 0.00010 -0.00013 0.00001 -0.00006 0.00012 -0.00010 0.00002 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00023 -0.00007 0.00005 0.00016 0.00008 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00053 -0.00056 -0.00034 0.00018 0.00013 0.00119 0.00143 0.00121 0.00215 0.00239 0.00216 -0.00184 -0.00179 -0.00166 -0.00270 -0.00265 -0.00253 -0.00145 -0.00151 -0.00159 -0.00137 -0.00142 -0.00151 -0.00163 -0.00169 -0.00177 -0.00074 -0.00058 -0.00064 -0.00057 -0.00041 -0.00047 -0.00034 -0.00018 -0.00024 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00035 -0.00085 -0.00007 -0.00028 -0.00010 -0.00023 0.00004 0.00022 -0.00019 0.00011 0.00012 0.00001 0.00017 0.00040 0.00002 0.00011 -0.00004 0.00024 -0.00003 -0.00008 0.00000 -0.00013 0.00007 0.00027 0.00006 0.00006 0.00088 0.00007 0.00043 -0.00005 -0.00016 -0.00027 -0.00004 0.00037 -0.00015 0.00026 -0.00039 0.00000 0.00007 0.00023 0.00023 -0.00014 -0.00030 -0.00016 0.00013 -0.00011 0.00031 0.00015 0.00048 -0.00029 -0.00018 0.00022 0.00045 -0.00028 -0.00026 -0.00019 0.00003 0.00019 -0.00008 -0.00011 -0.00002 -0.00026 0.00029 -0.00012 0.00021 -0.00009 0.00009 0.00014 -0.00023 0.00005 -0.00003 -0.00002 0.00227 0.00222 0.00235 -0.00058 -0.00005 0.00044 0.00063 0.00074 0.00008 0.00027 0.00038 0.00008 0.00000 -0.00018 0.00069 0.00061 0.00043 -0.00082 -0.00092 -0.00080 -0.00062 -0.00072 -0.00060 -0.00104 -0.00114 -0.00102 -0.00024 0.00020 0.00003 -0.00036 0.00007 -0.00009 -0.00019 0.00025 0.00008 0.00072 0.00096 0.00016 0.00040 -0.00074 -0.00059 -0.00022 -0.00007 0.00001 0.00004 -0.00022 -0.00019 0.00011 0.00007 -0.00004 -0.00008 -0.00012 0.00003 -0.00015 0.00001 0.00006 -0.00009 0.00010 -0.00005 0.00007 -0.00041 -0.00052 0.00016 -0.00017 0.00006 -0.00029 -0.00005 0.00022 -0.00020 0.00014 0.00010 0.00003 0.00013 0.00047 0.00003 0.00010 -0.00012 0.00027 -0.00001 -0.00009 0.00000 -0.00014 0.00006 0.00030 0.00006 0.00006 0.00085 -0.00035 0.00029 -0.00041 -0.00003 -0.00053 -0.00027 0.00063 -0.00012 0.00035 -0.00027 -0.00012 0.00008 0.00025 0.00033 -0.00027 -0.00029 -0.00022 0.00025 -0.00021 0.00032 0.00017 0.00042 -0.00024 -0.00018 0.00025 0.00021 -0.00035 -0.00020 -0.00003 0.00011 0.00018 -0.00010 -0.00008 -0.00003 -0.00030 0.00033 -0.00011 0.00020 -0.00009 0.00009 0.00018 -0.00026 0.00005 -0.00001 -0.00004 0.00174 0.00166 0.00202 -0.00041 0.00009 0.00163 0.00206 0.00195 0.00222 0.00266 0.00254 -0.00175 -0.00179 -0.00184 -0.00201 -0.00205 -0.00210 -0.00226 -0.00243 -0.00239 -0.00198 -0.00215 -0.00210 -0.00267 -0.00283 -0.00279 -0.00098 -0.00038 -0.00061 -0.00094 -0.00034 -0.00056 -0.00054 0.00006 -0.00016 0.00068 0.00093 0.00016 0.00041 -0.00069 -0.00056 -0.00021 -0.00008 0.00001 0.00003 -0.00024 -0.00021 0.00009 0.00006 -0.00004 -0.00007 -0.00012 0.00003 -0.00015 0.00000 0.00007 -0.00008 0.00011 -0.00004 2.79002 2.65610 2.79776 2.78700 1.94479 2.89785 2.91737 2.11824 2.09563 2.09479 2.08532 2.08814 2.09004 2.67857 2.67868 2.08681 2.08808 2.11361 2.67368 2.06703 2.66204 2.06840 2.66801 2.07121 2.67811 2.07078 2.06916 2.06057 2.01953 1.90980 1.94930 1.88949 1.94539 1.94855 1.91081 1.87626 1.89191 1.86764 1.91390 1.91427 1.91702 1.93053 1.91980 1.93766 1.92250 1.93591 1.88514 1.87641 1.90479 2.16893 2.01425 2.10000 1.90476 1.93133 1.99028 1.86995 1.88509 1.87816 2.08075 2.11519 2.08724 2.08968 2.07253 2.12097 2.11016 2.07893 2.09409 2.10398 2.08358 2.09563 2.08180 2.10062 2.10077 3.12765 1.04923 -1.06073 0.00173 3.13966 2.98810 -1.19251 0.92617 0.76795 2.87053 -1.29398 -3.00391 1.22576 -0.89442 -0.80368 -2.85720 1.30581 -1.07409 1.00231 3.12473 3.08510 -1.12169 1.00073 1.03339 3.10978 -1.05098 1.09935 -0.98795 -3.09870 -3.09382 1.10207 -1.00869 -1.05194 -3.13924 1.03319 3.13862 -0.00500 0.00086 3.14043 -3.13900 0.00075 -0.00092 3.13883 -0.00029 3.14084 -3.13989 0.00123 0.00040 3.14156 -3.13930 0.00186 -0.00022 3.14139 -3.14134 0.00027 0.00016 -3.14145 -3.14099 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000050 0.007708 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.219623e-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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 3 7 19 4 5 13 14 15 16 17 18 8 9 20 21 22 10 23 11 24 12 25 12 26 27 1.4764 1.4058 1.4808 1.4747 1.0292 1.5334 1.544 1.121 1.1088 1.1086 1.1034 1.1049 1.106 1.4174 1.4173 1.1043 1.1049 1.1185 1.4147 1.0938 1.4087 1.0945 1.4119 1.096 1.417 1.0958 1.0949 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 14 3 3 3 16 16 17 1 1 8 2 2 2 20 20 21 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 19 19 4 5 13 5 13 13 3 14 15 14 15 15 16 17 18 17 18 18 8 9 9 20 21 22 21 22 22 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 118.0132 115.731 109.4071 111.7099 108.2614 111.493 111.6591 109.4455 107.5085 108.3787 107.0237 109.665 109.675 109.8226 110.5921 110.012 111.0364 110.1635 110.9052 108.0231 107.4919 109.1269 124.2465 115.4217 120.3313 109.1204 110.645 114.0543 107.1517 108.0094 107.6046 119.2077 121.1975 119.5946 119.7318 118.7646 121.5035 120.9099 119.1022 119.9879 120.5439 119.3704 120.0857 119.2753 120.3572 120.3675 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 6 6 4 4 7 7 7 19 19 19 3 3 3 19 19 19 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 1 1 9 9 1 1 8 8 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 14 15 8 9 4 5 13 4 5 13 20 21 22 20 21 22 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 179.1015 60.0213 -60.8909 0.1227 179.8846 171.1122 -68.4437 52.954 43.8731 164.3171 -74.2851 -172.0107 70.3334 -51.1408 -45.9321 -163.588 74.9377 -61.411 57.5672 179.1706 176.8768 -64.145 57.4583 59.3615 178.3397 -60.0569 63.0444 -56.5833 -177.508 -177.2092 63.1632 -57.7616 -60.2413 -179.8689 59.2064 179.7906 -0.3393 0.0398 179.9099 -179.8123 0.0748 -0.0403 179.8467 -0.0168 179.955 -179.889 0.0828 0.0176 179.9947 -179.8663 0.1108 -0.0056 179.9869 -179.9771 0.0153 0.0052 -179.9872 -179.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942713 0.000000 2.346930 1.501124 0.000000 1.460794 2.467617 1.543954 0.000000 3.699813 2.477937 1.532405 2.510055 0.000000 1.376345 4.174236 3.660380 2.436112 4.898389 0.000000 4.082462 1.489058 2.484326 3.795808 3.135491 5.374286 0.000000 2.466776 4.957413 4.374120 2.883156 5.332951 1.399766 6.315610 0.000000 2.319979 4.987293 4.639289 3.677741 6.013658 1.411289 5.968176 2.458136 0.000000 3.704207 6.270569 5.755681 4.280815 6.729737 2.402350 7.604948 1.400352 2.808213 0.000000 3.604552 6.287226 5.950176 4.838742 7.266683 2.407162 7.315813 2.814765 1.390409 2.423550 0.000000 4.147992 6.842796 6.424825 5.086597 7.579998 2.777506 8.044021 2.431773 2.427198 1.395403 1.403842 0.000000 2.423399 2.187467 1.123755 2.173376 2.181536 3.767447 2.664637 4.702752 4.502945 6.020341 5.860840 6.511516 0.000000 2.101856 2.608937 2.219509 1.103354 2.957210 2.708321 4.084992 2.804388 4.012256 4.146523 5.026469 5.086712 3.102119 0.000000 2.090352 3.436384 2.212242 1.101671 2.684839 2.737028 4.667072 2.871596 4.025525 4.214064 5.055309 5.137609 2.622463 1.813252 0.000000 4.497365 2.772922 2.180960 3.477111 1.096748 5.783642 2.876961 6.344685 6.785513 7.742835 8.095583 8.519961 2.518478 3.945114 3.714590 0.000000 4.153071 2.693073 2.184190 2.801514 1.098511 5.224580 3.515507 5.449928 6.443976 6.825308 7.625125 7.795318 3.105914 2.829906 3.025827 1.757757 0.000000 3.940886 3.443993 2.190337 2.748303 1.093808 5.013201 4.120893 5.320931 6.163581 6.676673 7.350019 7.576708 2.546375 3.339759 2.466170 1.767901 1.778836 0.000000 2.530291 1.030514 2.077683 2.520218 3.348357 3.608598 2.065172 4.493721 4.261623 5.707552 5.523184 6.145907 2.583853 2.562639 3.603069 3.755966 3.546225 4.206524 0.000000 4.760553 2.114426 3.424644 4.562166 4.070400 5.945043 1.102738 6.870678 6.449921 8.095499 7.739709 8.482187 3.700960 4.651153 5.524097 3.813029 4.246718 5.109391 2.388363 0.000000 4.784143 2.130028 2.763852 4.227024 2.841053 6.120579 1.102224 6.960652 6.835767 8.306204 8.195711 8.853953 2.979322 4.533081 4.940131 2.244485 3.194254 3.815681 2.974952 1.772038 0.000000 4.080874 2.193048 2.800900 4.097954 3.636990 5.374213 1.100368 6.482131 5.761486 7.723273 7.130558 8.008869 2.519525 4.603464 4.906643 3.335786 4.258798 4.461662 2.500812 1.786238 1.784491 0.000000 2.775975 4.810889 4.145760 2.604389 4.836155 2.175830 6.244735 1.083523 3.446106 2.156632 3.898243 3.409857 4.662333 2.331390 2.420360 5.905431 4.803061 4.768210 4.531730 6.832284 6.753993 6.556540 0.000000 2.498995 4.820319 4.580741 3.959311 6.041174 2.164673 5.562732 3.431509 1.086385 3.894284 2.170947 3.423509 4.251005 4.435931 4.427364 6.669542 6.588216 6.268954 4.073823 6.021988 6.478284 5.187783 4.332082 0.000000 4.607962 7.016245 6.475580 4.947569 7.290279 3.391350 8.412172 2.154013 3.898277 1.090075 3.411613 2.156866 6.836649 4.680721 4.759554 8.347134 7.271155 7.173067 6.516156 8.895673 9.052820 8.614976 2.473892 4.984355 0.000000 4.469395 7.047826 6.785864 5.794090 8.160192 3.400128 7.948810 3.904790 2.150265 3.408807 1.090061 2.162179 6.590813 6.025233 6.046508 8.927545 8.573027 8.265580 6.232234 8.319151 8.877635 7.658541 4.988238 2.505931 4.308265 0.000000 5.233808 7.907028 7.508912 6.154233 8.645773 3.863975 9.105654 3.415055 3.407415 2.157209 2.160776 1.086470 7.591468 6.109821 6.163919 9.596981 8.835480 8.616091 7.186709 9.510928 9.929710 9.062310 4.304534 4.320036 2.485649 2.484372 0.000000 2.3834447 0.3956416 0.3573991 -9.90454 -9.90283 -9.90073 -9.90042 -9.89574 -9.89354 -9.87912 -0.97862 -0.81683 -0.77664 -0.70663 -0.68051 -0.66690 -0.62252 -0.59567 -0.55232 -0.53216 -0.51631 -0.48540 -0.44293 -0.43629 -0.43235 -0.41002 -0.39204 -0.38697 -0.37674 -0.37541 -0.35300 -0.34292 -0.33525 -0.32456 -0.32168 -0.30845 -0.30601 -0.29499 -0.27784 -0.27703 -0.22740 -0.19133 -0.16817 -0.03354 -0.01918 0.05577 0.07312 0.09408 0.10215 0.11165 0.11541 0.11978 0.12800 0.13603 0.14068 0.14654 0.15231 0.16241 0.16394 0.17334 0.17857 0.18977 0.19569 0.19931 0.21540 0.22449 0.22860 0.23137 0.25362 0.26498 0.27082 0.27513 0.28319 0.29421 0.29841 0.31552 0.32961 0.33466 0.34331 0.34920 0.36231 0.37020 0.37800 0.38252 0.38847 0.39590 0.40134 0.41505 0.41709 0.42783 0.45039 0.45573 0.47321 0.47705 0.47977 0.50344 0.50845 0.56717 0.57220 0.61298 0.63223 0.64816 0.65955 0.66240 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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 -18.78736 -13.97702 -9.95792 -9.94997 -9.92976 -9.90454 -9.90283 -9.90073 -9.90042 -9.89574 -9.89354 -9.87912 -0.97862 -0.81683 -0.77664 -0.70663 -0.68051 -0.66690 -0.62252 -0.59567 -0.55232 -0.53216 -0.51631 -0.48540 -0.44293 -0.43629 -0.43235 -0.41002 -0.39204 -0.38697 -0.37674 -0.37541 -0.35300 -0.34292 -0.33525 -0.32456 -0.32168 -0.30845 -0.30601 -0.29499 -0.27784 -0.27703 -0.22740 -0.19133 -0.16817 -0.03354 -0.01918 0.05577 0.07312 0.09408 0.10215 0.11165 0.11541 0.11978 0.12800 0.13603 0.14068 0.14654 0.15231 0.16241 0.16394 0.17334 0.17857 0.18977 0.19569 0.19931 0.21540 0.22449 0.22860 0.23137 0.25362 0.26498 0.27082 0.27513 0.28319 0.29421 0.29841 0.31552 0.32961 0.33466 0.34331 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2.781375 4.148308 3.476496 5.684719 1.118537 6.731106 6.236547 8.051471 7.642080 8.458729 2.564871 4.698408 4.867572 3.088039 4.107417 4.309508 2.606229 1.798422 1.794304 0.000000 2.784292 4.829358 4.113083 2.590288 4.733706 2.193525 6.280832 1.093832 3.456749 2.174010 3.925412 3.443835 4.628975 2.356254 2.371943 5.818570 4.660737 4.621293 4.633200 6.858238 6.732114 6.690447 0.000000 2.566241 4.757682 4.781890 4.039915 6.267769 2.167857 5.745996 3.440783 1.094550 3.917786 2.189531 3.454356 4.683754 4.512694 4.512084 6.952220 6.644481 6.582515 3.873372 5.912590 6.737778 5.732559 4.350355 0.000000 4.657673 7.059687 6.495267 4.964053 7.219553 3.432730 8.515496 2.170455 3.919439 1.096003 3.436903 2.177536 6.900338 4.725357 4.735981 8.299637 7.117307 7.067217 6.644492 8.954623 9.076347 8.894817 2.487978 5.013722 0.000000 4.553621 7.035950 6.962556 5.873722 8.329686 3.434284 8.155843 3.927435 2.167824 3.436537 1.095779 2.183001 6.963198 6.112663 6.115347 9.154957 8.570155 8.502426 6.164067 8.279206 9.106865 8.226814 5.021190 2.518216 4.346684 0.000000 5.329238 7.953970 7.633903 6.226035 8.713957 3.926679 9.298556 3.450560 3.445859 2.180592 2.185307 1.094918 7.840745 6.199572 6.206328 9.707973 8.764577 8.701350 7.261303 9.558724 10.080866 9.540484 4.345352 4.362481 2.513090 2.519874 0.000000 2.4130320 0.3876055 0.3457072 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 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= 4855 LenP2D= 16477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.76D-04 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 -519.080164537262 -519.154074850966 -0.073910313704 -519.295810536121 -0.141735685155 -519.302892937121 -0.007082401000 -519.311720749595 -0.008827812474 -519.312398726070 -0.000677976475 -519.312410441875 -0.000011715805 -519.312415356303 -0.000004914427 -519.312511046209 -0.000095689907 -519.312511069158 -0.000000022949 -519.312511136263 -0.000000067104 -519.312511162109 -0.000000025847 -519.312511165489 -0.000000003380 -519.312511165567 -0.000000000078 -519.312511165569 -0.000000000002 -519.312511165589 -0.000000000019 -519.312511166 16 5.170400225036e+02 -2.561742630607e+03 8.488775200201e+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. -9.04005503e-02 -1.44736715e-01 2.01145873e-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 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 -0.009192344 -0.001195024 -0.002843447 0.000003626 -0.012404624 -0.000159792 0.000031095 0.013643148 0.006761506 -0.007321309 -0.011706206 -0.009006633 -0.006516482 0.000735548 -0.000580946 0.000293220 -0.007251175 -0.010884128 -0.002282156 0.013564060 0.003654125 -0.001736732 0.001640404 0.002916143 0.001629010 0.001536868 0.001724249 0.005287085 0.006166147 0.007286237 0.007455968 -0.004294167 -0.008654357 0.010337187 0.001482915 -0.001284737 0.001983183 0.004712677 0.001318209 -0.004725567 0.003169611 0.001937136 -0.001824865 -0.000224767 0.005252407 -0.004447678 -0.002921569 -0.000584407 0.001835060 0.004626444 -0.000148639 0.003103571 -0.005142336 0.005284198 0.002395941 0.000782507 -0.000408461 -0.000858445 0.000184631 -0.001518412 -0.000979114 -0.000360952 0.000323250 0.003095894 -0.008535606 -0.002501240 -0.004008929 0.002453784 0.005132539 -0.003540248 -0.002502821 -0.002420309 0.001975241 0.002310254 0.002700483 0.002157241 -0.001651632 -0.003093361 0.005850546 0.001181882 -0.000201612 0.013643148 0.004998267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.319390004095 -519.319470337779 -0.000080333683 -519.319469048098 0.000001289681 -519.319470973354 -0.000001925256 -519.319448182066 0.000022791287 -519.319448199784 -0.000000017718 -519.319448264938 -0.000000065154 -519.319448299659 -0.000000034720 -519.319448304969 -0.000000005311 -519.319448305093 -0.000000000124 -519.319448305100 -0.000000000008 -519.319448305110 -0.000000000010 -519.319448305 12 5.166217547712e+02 -2.550622476246e+03 8.435730147418e+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 -18.790038 -13.971982 -9.963116 -9.950712 -9.930893 -9.907391 -9.906296 -9.905823 -9.905035 -9.901483 -9.899622 -9.885692 -0.965399 -0.816970 -0.770883 -0.704472 -0.676136 -0.666665 -0.620861 -0.594877 -0.549727 -0.533372 -0.511334 -0.481766 -0.444019 -0.436002 -0.431356 -0.407538 -0.391136 -0.383711 -0.374606 -0.372625 -0.353740 -0.343104 -0.333012 -0.324598 -0.321333 -0.310553 -0.308148 -0.298856 -0.277805 -0.273779 -0.225592 -0.192669 -0.162317 -0.036937 -0.024479 0.048584 0.076944 0.094422 0.099832 0.104690 0.119820 0.121600 0.127382 0.133697 0.141610 0.143283 0.152178 0.158575 0.163623 0.168101 0.170450 0.185863 0.191266 0.200461 0.210469 0.218529 0.221414 0.239717 0.249375 0.261377 0.267493 0.273041 0.280715 0.283734 0.298367 0.308285 0.332104 0.336076 0.343552 0.353956 0.363029 0.366616 0.371440 0.373093 0.389134 0.397416 0.399989 0.410108 0.412329 0.422846 0.440285 0.449572 0.464400 0.471440 0.479188 0.494098 0.510547 0.569420 0.578138 0.602487 0.619502 0.637561 0.652957 0.661169 0.708784 0.739285 0.788404 0.834921 0.867826 0.876127 0.883821 0.909978 0.927984 0.940401 0.960802 0.984013 1.002067 1.034138 1.039964 1.045877 1.058788 1.066776 1.089301 1.119973 1.132032 1.152763 1.168748 1.177298 1.224534 1.265570 1.298237 1.300490 1.344612 1.488360 1.506293 1.804421 22.280011 22.495039 22.531329 22.555098 22.568692 22.618601 22.632826 22.652407 22.674043 22.771581 31.511831 41.567510 29.116147 22.049567 15.957224 15.957786 15.959469 15.956068 15.956339 15.958650 15.955010 15.954773 15.956265 15.956533 2.518945 1.737872 1.548569 1.572165 1.600002 1.663946 1.539241 1.500555 1.467359 1.607207 1.407620 1.290362 1.085911 1.379516 1.249616 1.381847 1.284947 1.165608 1.297752 1.212053 1.082195 1.120662 1.058004 1.500750 1.404597 1.382088 1.311425 1.350952 1.915800 1.500207 1.132109 1.667244 1.639920 1.370825 1.579364 1.975703 1.207549 1.260449 1.256863 1.694854 1.160288 1.228861 1.312508 1.161226 1.396012 1.191365 1.155943 1.201235 1.409643 1.246337 1.302577 1.792635 1.258066 1.156553 1.236422 1.590543 1.071250 1.471683 1.231892 1.344618 1.309809 1.417031 1.488270 1.456615 1.324448 1.313989 1.643481 1.352507 1.591639 1.890628 1.407897 1.621010 1.707543 2.076204 1.702526 1.860367 1.955319 1.993062 1.977070 1.735876 2.449593 1.949531 1.931594 1.882627 1.847961 2.094456 1.978197 2.123054 2.099528 2.193847 3.121179 2.104837 2.098180 1.975071 2.841773 2.312626 2.403497 2.773784 2.868321 2.827558 2.929846 2.928370 2.954373 2.912302 2.978706 2.901271 2.946976 2.800809 2.835979 2.692808 2.809058 2.848190 2.631637 2.566496 2.617720 2.673380 2.826442 2.541223 2.690540 2.705784 2.748854 2.791613 2.917474 3.094181 3.418938 5.388765 57.408987 57.407218 57.405739 57.405894 57.394520 57.399938 57.392469 57.380211 57.395535 57.381327 80.072998 105.841768 5.166217547712D+02 PT746S 2018-04-18T00:12:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -0.269930 -0.326045 -0.032945 -0.368710 -0.717180 0.381474 -0.649447 -0.368188 -0.400567 -0.221057 -0.195607 -0.263960 0.202310 0.230205 0.211704 0.221863 0.232607 0.208059 0.273888 0.227440 0.223871 0.203012 0.255443 0.255639 0.226127 0.229128 0.230870 0.00000 -9.90739 -9.90630 -9.90582 -9.90504 -9.90148 -9.89962 -9.88569 -0.96540 -0.81697 -0.77088 -0.70447 -0.67614 -0.66666 -0.62086 -0.59488 -0.54973 -0.53337 -0.51133 -0.48177 -0.44402 -0.43600 -0.43136 -0.40754 -0.39114 -0.38371 -0.37461 -0.37263 -0.35374 -0.34310 -0.33301 -0.32460 -0.32133 -0.31055 -0.30815 -0.29886 -0.27781 -0.27378 -0.22559 -0.19267 -0.16232 -0.03694 -0.02448 0.04858 0.07694 0.09442 0.09983 0.10469 0.11982 0.12160 0.12738 0.13370 0.14161 0.14328 0.15218 0.15858 0.16362 0.16810 0.17045 0.18586 0.19127 0.20046 0.21047 0.21853 0.22141 0.23972 0.24938 0.26138 0.26749 0.27304 0.28072 0.28373 0.29837 0.30828 0.33210 0.33608 0.34355 0.35396 0.36303 0.36662 0.37144 0.37309 0.38913 0.39742 0.39999 0.41011 0.41233 0.42285 0.44028 0.44957 0.46440 0.47144 0.47919 0.49410 0.51055 0.56942 0.57814 0.60249 0.61950 0.63756 0.65296 0.66117 0.70878 0.73929 0.78840 0.83492 0.86783 0.87613 0.88382 0.90998 0.92798 0.94040 0.96080 0.98401 1.00207 1.03414 1.03996 1.04588 1.05879 1.06678 1.08930 1.11997 1.13203 1.15276 1.16875 1.17730 1.22453 1.26557 1.29824 1.30049 1.34461 1.48836 1.50629 1.80442 22.28001 22.49504 22.53133 22.55510 22.56869 22.61860 22.63283 22.65241 22.67404 22.77158 31.51183 41.56751 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 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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 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 1.13231 0.85938 0.94081 0.91254 0.99982 1.27664 1.15721 0.21832 0.44893 0.34916 1.15935 0.83105 0.83181 0.76347 0.92535 1.18812 0.93085 0.09090 0.45806 0.14907 1.17438 0.81410 0.73244 0.55720 0.86008 0.90059 0.82129 0.02525 0.14334 0.02816 1.17443 0.81406 0.74667 0.63462 0.83738 0.94550 0.79989 0.06934 0.18848 0.10975 1.17424 0.81431 0.72555 0.68538 0.90366 0.92407 0.88153 0.19871 0.22713 0.16440 1.17448 0.81405 0.77867 0.28774 0.76167 0.83556 0.93024 -0.04036 0.13089 -0.05098 1.17428 0.81443 0.73319 0.68619 0.83645 0.91931 0.92062 0.12417 0.21204 0.21719 1.17432 0.81418 0.74806 0.51999 0.91868 0.82503 0.89346 0.03407 0.23670 0.18111 1.17435 0.81413 0.74980 0.54544 0.91456 0.82192 0.89057 0.06568 0.23486 0.17469 1.17442 0.81412 0.75477 0.53394 0.90684 0.79635 0.89641 0.02059 0.21804 0.10824 1.17443 0.81417 0.75746 0.51290 0.91155 0.79182 0.89635 0.02038 0.19212 0.12649 1.17439 0.81421 0.75247 0.52675 0.92964 0.80622 0.87598 0.15398 0.19159 0.03199 0.51187 0.29092 0.51097 0.26949 0.51385 0.28513 0.51180 0.26124 0.50784 0.26680 0.50966 0.28671 0.50058 0.21460 0.51275 0.26607 0.51470 0.25990 0.51028 0.29923 0.51689 0.23379 0.51231 0.24036 0.51622 0.26088 0.51607 0.25734 0.51580 0.25673 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 -0.295133 -0.328034 -0.056836 -0.320127 -0.699017 0.378041 -0.637895 -0.345601 -0.385993 -0.223733 -0.197670 -0.257216 0.197210 0.219547 0.201013 0.226955 0.225364 0.203623 0.284818 0.221178 0.225397 0.190487 0.249325 0.247326 0.222904 0.226591 0.227476 0.00000 -1.29268149e-01 -1.64709268e-01 3.23940942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3286 -0.4186 0.8234 0.9804 -67.0479 -76.8772 -67.0577 4.1374 -0.9573 3.4504 3.2797 -6.5496 3.2699 4.1374 -0.9573 3.4504 49.8535 -7.6973 20.3020 11.5766 -5.0701 -0.0888 12.8820 -3.5381 13.7722 8.2100 -3360.6928 -203.5098 -579.1803 -37.2592 74.9831 -105.5289 -38.6340 94.9605 -33.3463 -668.1255 -659.0043 -129.6464 14.2668 32.7591 -43.4110 0 -519.3194483 2.991E-9 7.863E-5 2.4383641,-4.8694316,2.4310675,3.0760798,-0.7116924,2.5652685 C01 [X(C10H15N1O1)] -0.1292681 -0.1647093 0.3239409 @ 0.000222475 0.000117616 0.000015130 0.000167001 -0.000066666 0.000146310 -0.000119072 0.000069377 -0.000027812 -0.000059883 -0.000155641 0.000025458 0.000039613 -0.000059826 -0.000049749 -0.000347598 -0.000072130 0.000124984 0.000008504 -0.000022319 0.000019781 -0.000007826 0.000010724 -0.000035431 0.000198047 -0.000052994 -0.000164848 0.000114391 0.000022461 -0.000013527 -0.000151166 -0.000060971 -0.000072023 0.000006296 0.000072145 0.000121512 0.000004826 0.000013563 -0.000046890 0.000043440 0.000083411 0.000012160 0.000004422 0.000080384 -0.000050253 -0.000047516 0.000008135 -0.000054453 -0.000001946 0.000033009 -0.000029322 0.000012471 -0.000006658 0.000023219 -0.000086970 -0.000038210 0.000018640 -0.000034061 0.000003069 0.000000113 -0.000049239 0.000004051 0.000014847 0.000038752 0.000023052 0.000003957 0.000004733 -0.000015090 0.000006384 -0.000042793 -0.000007874 0.000019566 0.000026318 0.000012513 0.000003418 0.000034901 0.000002701 -0.000004837 0.000021883 0.000002171 -0.000006336 150.11309999999997 AuxInfo=1/0/N:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000296021 EM64L-G09RevD.01 18-Apr-2018 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:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12704.inp" -scrdir="/scratch/" chk=000296021-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 000296021 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| 0.000307 0.000080 0.019222 0.005671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.082798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.1082674103 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:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823791 0.000000 2.420073 1.480783 0.000000 1.476377 2.442790 1.533443 0.000000 3.790211 2.500370 1.543960 2.512297 0.000000 1.405768 4.123483 3.743572 2.470919 4.972334 0.000000 4.118142 1.474732 2.502738 3.804760 3.105601 5.461859 0.000000 2.495534 4.962583 4.404978 2.899813 5.314972 1.417369 6.396352 0.000000 2.386484 4.947298 4.795561 3.742334 6.169303 1.417250 6.129795 2.458941 0.000000 3.761403 6.300508 5.811404 4.313661 6.719618 2.442803 7.726639 1.414708 2.823450 0.000000 3.689127 6.285401 6.107614 4.913608 7.405788 2.444066 7.505405 2.831671 1.408736 2.440956 0.000000 4.234605 6.875015 6.544805 5.153401 7.652127 2.831761 8.220195 2.459081 2.453870 1.411924 1.417033 0.000000 2.626961 2.162064 1.120951 2.154586 2.175249 3.966476 2.758192 4.787500 4.842750 6.148701 6.188355 6.754331 0.000000 2.123919 2.669368 2.175819 1.108843 2.785019 2.763056 4.106589 2.853261 4.081940 4.205475 5.111581 5.171823 3.083494 0.000000 2.123880 3.416481 2.185480 1.108623 2.740780 2.769297 4.660924 2.863791 4.084840 4.214732 5.115654 5.178502 2.494513 1.816575 0.000000 4.606291 2.799255 2.196466 3.483036 1.103429 5.885089 2.839550 6.349953 6.987574 7.761832 8.284222 8.632717 2.522849 3.804047 3.750819 0.000000 4.137589 2.736430 2.186506 2.782685 1.104940 5.184330 3.459509 5.348899 6.445742 6.713765 7.607340 7.732691 3.099139 2.597142 3.121293 1.786870 0.000000 4.088129 3.459225 2.196731 2.750000 1.105982 5.128993 4.110457 5.297973 6.383895 6.658758 7.542375 7.670594 2.515381 3.138528 2.512072 1.781676 1.801367 0.000000 2.334884 1.029226 2.065151 2.515934 3.375827 3.532776 2.087357 4.547135 4.150201 5.793145 5.486596 6.197085 2.545936 2.764961 3.570669 3.777927 3.600499 4.221645 0.000000 4.637464 2.112137 3.430979 4.539948 4.111019 5.879924 1.104279 6.876302 6.383658 8.131010 7.718358 8.510681 3.732097 4.708018 5.500877 3.872390 4.297519 5.152306 2.351801 0.000000 4.877324 2.131823 2.864622 4.261745 2.879596 6.223251 1.104909 7.005413 7.032196 8.374950 8.393347 8.999246 3.227940 4.449795 5.012235 2.327474 3.112698 3.906141 2.986693 1.777609 0.000000 4.307823 2.184187 2.781375 4.148307 3.476495 5.684719 1.118537 6.731106 6.236547 8.051470 7.642079 8.458729 2.564871 4.698408 4.867572 3.088039 4.107416 4.309508 2.606229 1.798422 1.794304 0.000000 2.784292 4.829358 4.113082 2.590287 4.733705 2.193525 6.280832 1.093832 3.456749 2.174010 3.925412 3.443835 4.628975 2.356253 2.371944 5.818570 4.660736 4.621293 4.633199 6.858237 6.732113 6.690446 0.000000 2.566240 4.757682 4.781889 4.039915 6.267768 2.167857 5.745996 3.440783 1.094550 3.917786 2.189532 3.454356 4.683755 4.512694 4.512084 6.952221 6.644481 6.582515 3.873372 5.912590 6.737778 5.732558 4.350355 0.000000 4.657673 7.059687 6.495266 4.964053 7.219553 3.432730 8.515496 2.170455 3.919440 1.096003 3.436903 2.177536 6.900339 4.725358 4.735982 8.299637 7.117307 7.067218 6.644492 8.954623 9.076347 8.894817 2.487979 5.013722 0.000000 4.553620 7.035950 6.962555 5.873722 8.329685 3.434284 8.155843 3.927435 2.167824 3.436536 1.095779 2.183001 6.963198 6.112663 6.115347 9.154957 8.570154 8.502426 6.164067 8.279205 9.106864 8.226813 5.021190 2.518216 4.346684 0.000000 5.329238 7.953970 7.633903 6.226035 8.713957 3.926679 9.298556 3.450561 3.445860 2.180592 2.185307 1.094918 7.840746 6.199573 6.206328 9.707973 8.764577 8.701350 7.261303 9.558724 10.080866 9.540483 4.345353 4.362481 2.513090 2.519874 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:5,7,12,10,11,8,9,4,3,6,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s2;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s5;s2;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4130322 0.3876055 0.3457072 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= 4855 LenP2D= 16477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.76D-04 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 -519.097148631102 -519.163709136215 -0.066560505113 -519.301616782566 -0.137907646352 -519.309254521034 -0.007637738468 -519.318622260528 -0.009367739493 -519.319463758139 -0.000841497611 -519.319474394872 -0.000010636733 -519.319479864781 -0.000005469909 -519.319472752802 0.000007111979 -519.319472853141 -0.000000100339 -519.319472874942 -0.000000021801 -519.319472934078 -0.000000059135 -519.319472938473 -0.000000004396 -519.319472938542 -0.000000000069 -519.319472938569 -0.000000000028 -519.319472938570 0.000000000000 -519.319472939 16 5.166216783884e+02 -2.550622281620e+03 8.435728628830e+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= 2.39D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 7.48D+01 1.87D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.73D-01 8.23D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 3.86D-05 8.90D-04. 40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 6.29D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 5.16D-13 8.97D-08. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.65D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.317 -2.511 117.341 -5.208 -6.913 72.358 257.822 -1.764 218.491 -14.193 -23.291 118.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.700S 2018-04-18T00:17:03.000+02:00 -18.79004 -13.97198 -9.96312 -9.95071 -9.93090 -9.90739 -9.90630 -9.90582 -9.90504 -9.90148 -9.89963 -9.88570 -0.96540 -0.81697 -0.77088 -0.70448 -0.67614 -0.66667 -0.62086 -0.59487 -0.54973 -0.53337 -0.51134 -0.48177 -0.44402 -0.43600 -0.43136 -0.40754 -0.39114 -0.38371 -0.37461 -0.37263 -0.35374 -0.34310 -0.33302 -0.32460 -0.32133 -0.31056 -0.30815 -0.29886 -0.27781 -0.27378 -0.22559 -0.19267 -0.16231 -0.03694 -0.02448 0.04859 0.07694 0.09442 0.09983 0.10469 0.11982 0.12160 0.12739 0.13370 0.14161 0.14328 0.15218 0.15858 0.16362 0.16809 0.17046 0.18586 0.19126 0.20046 0.21047 0.21853 0.22141 0.23971 0.24938 0.26137 0.26748 0.27303 0.28070 0.28372 0.29836 0.30827 0.33210 0.33607 0.34356 0.35396 0.36301 0.36662 0.37143 0.37310 0.38915 0.39740 0.39997 0.41012 0.41233 0.42280 0.44027 0.44956 0.46441 0.47143 0.47919 0.49412 0.51051 0.56942 0.57813 0.60248 0.61950 0.63756 0.65293 0.66116 0.70879 0.73928 0.78838 0.83492 0.86784 0.87611 0.88382 0.90997 0.92798 0.94041 0.96080 0.98402 1.00205 1.03414 1.03995 1.04587 1.05878 1.06677 1.08930 1.11997 1.13203 1.15275 1.16875 1.17730 1.22454 1.26556 1.29823 1.30049 1.34462 1.48834 1.50628 1.80443 22.28001 22.49504 22.53133 22.55510 22.56870 22.61860 22.63282 22.65240 22.67405 22.77158 31.51183 41.56751 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 -0.295126 -0.328022 -0.056910 -0.320105 -0.698967 0.378030 -0.637933 -0.345567 -0.385960 -0.223746 -0.197658 -0.257225 0.197234 0.219552 0.200974 0.226965 0.225361 0.203609 0.284808 0.221186 0.225418 0.190483 0.249310 0.247327 0.222903 0.226582 0.227478 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 -0.295126 -0.043215 0.140324 0.100421 -0.043032 0.378030 -0.000846 -0.096257 -0.138633 -0.000843 0.028924 -0.029747 0.00000 -1.56729973e-01 2.72525227e-01 2.23525088e-01 1.63316686e+02 -2.51104468e+00 1.17340552e+02 -5.20823958e+00 -6.91309713e+00 7.23581858e+01 -8.2443 -3.7694 -0.0004 0.0002 0.0004 3.9219 40.4221 47.7006 80.5308 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 40.4076 47.6573 80.4909 119.6507 138.4882 192.9911 213.8159 227.3111 241.3274 283.0455 295.7591 411.6573 435.3619 466.9699 501.9340 503.1859 588.2887 610.7660 690.7859 700.9694 757.4681 789.3301 821.2325 830.8578 887.9813 915.9550 948.5253 960.9022 976.3117 981.3946 986.2931 1022.1003 1048.4874 1081.0646 1083.8594 1099.2291 1136.7181 1166.8338 1175.8196 1178.3149 1193.1438 1217.4096 1237.5721 1300.0020 1313.0243 1345.5090 1367.0561 1382.7073 1390.8099 1437.8934 1443.1620 1454.1820 1459.8270 1462.7145 1479.9296 1480.9230 1486.1109 1495.9661 1591.9995 1612.0682 2849.9660 2870.2289 2962.9176 2984.7135 3020.6224 3033.7880 3077.0043 3080.6073 3092.2804 3127.5585 3136.0193 3154.6546 3162.5000 3172.0177 3450.0876 4.3174 3.4479 2.8499 2.3364 3.4290 1.0277 1.8172 2.5255 3.3286 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