Gaussian 09 GINC-KIMIK2028 CBGUSER 000216641 EM64L-G09RevD.01 22-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 176.08589999999992 0 1 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23102.inp" -scrdir="/scratch/" chk=000216641.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 000216641 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 13 13 13 5 26 11 27 11 12 10 12 9 21 22 8 9 14 15 10 16 17 11 18 19 20 13 23 24 25 1.4189 1.0118 1.3751 0.9939 1.2071 1.2152 1.4968 1.4469 1.4834 1.0171 1.0189 1.5312 1.5397 1.1174 1.1082 1.5356 1.1109 1.1097 1.5274 1.1297 1.1146 1.1133 1.4929 1.1011 1.1027 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 10 9 9 21 8 8 8 9 9 14 7 7 7 10 10 16 6 6 6 7 7 11 5 5 5 8 8 19 2 2 3 4 4 5 12 12 12 23 23 24 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 27 10 12 12 21 22 22 9 14 15 14 15 15 10 16 17 16 17 17 7 11 18 11 18 18 8 19 20 19 20 20 3 9 9 5 13 13 23 24 25 24 25 25 103.5094 113.0236 108.1454 111.1798 118.8871 110.3172 111.1311 107.4419 113.9514 109.541 110.046 108.8658 109.4634 104.5443 111.9467 110.0485 110.6297 109.3511 109.998 104.6088 115.9105 106.2785 107.4811 109.8421 108.7201 108.3598 109.1689 108.6155 111.046 110.4145 110.8927 106.6589 120.0425 109.1406 130.7928 117.9891 124.9257 116.724 110.7922 112.0868 111.4436 108.1915 107.2272 106.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 1 1 1 12 12 12 1 1 10 10 21 21 21 22 22 22 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 7 7 18 18 4 4 4 5 5 5 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 5 5 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 12 3 9 8 19 20 8 19 20 4 13 4 13 7 11 18 7 11 18 10 16 17 10 16 17 10 16 17 6 11 18 6 11 18 6 11 18 5 19 20 5 19 20 5 19 20 2 3 2 3 2 3 23 24 25 23 24 25 -110.907 116.8576 2.6428 -178.9557 131.4772 11.0286 -105.9548 -100.567 138.9844 22.001 160.3392 -26.2164 33.8099 -152.7457 63.3809 -174.2764 -58.4279 -55.6818 66.6609 -177.4906 -167.4556 70.7189 -44.3854 -45.24 -167.0655 77.8302 69.1639 -52.6616 -167.7659 63.5941 -56.8438 -175.2586 -58.9921 -179.43 62.1553 -172.7098 66.8523 -51.5624 89.4158 -151.2447 -33.244 -148.3594 -29.0199 88.9808 -34.0111 85.3285 -156.6709 123.3036 -58.5242 -110.5875 67.5846 8.0495 -173.7783 -17.6469 -138.609 101.6603 169.4161 48.4539 -71.2767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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= 5671 NPrTT= 28756 LenC2= 5203 LenP2D= 17579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00280 0.00379 0.00458 0.00566 0.00833 0.01277 0.01449 0.01966 0.02031 0.03313 0.03590 0.03674 0.03761 0.04251 0.04567 0.04787 0.04882 0.05072 0.05637 0.05942 0.06817 0.07333 0.07503 0.07733 0.08411 0.08678 0.09247 0.12478 0.12796 0.14093 0.15285 0.15789 0.16064 0.16194 0.16357 0.16467 0.18069 0.18974 0.20025 0.22911 0.23493 0.24558 0.24861 0.25969 0.27775 0.28151 0.28840 0.29394 0.30734 0.31276 0.31688 0.31933 0.32255 0.32303 0.32597 0.32682 0.32776 0.33286 0.33496 0.33685 0.33802 0.34692 0.36615 0.39359 0.42631 0.44646 0.45570 0.48523 0.48878 0.62113 0.72690 0.82025 1.00704 2.11633 RFO step: Lambda=-1.48850180D-07. 1 2 3 0.00130631 0.00000165 0.00000000 0.00000085 0.00000021 0.00000021 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 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 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 2.73246 2.00407 2.62515 1.88108 2.36669 2.40924 2.77910 2.62632 2.83028 1.94292 1.95484 2.93857 2.94042 2.09067 2.08617 2.92082 2.08852 2.09258 2.89197 2.10117 2.09571 2.08609 2.87765 2.07919 2.08517 2.08763 1.80103 1.91803 2.00619 2.08049 2.16097 1.94576 1.92242 1.92725 1.99452 1.91230 1.93571 1.86568 1.87759 1.87298 1.97402 1.92554 1.93019 1.88483 1.88754 1.85729 1.97028 1.87958 1.93199 1.96108 1.87352 1.84373 1.94158 1.91608 1.85099 1.91229 1.95320 1.88812 2.14522 1.95257 2.18522 2.10707 2.15519 2.02087 1.88754 1.93105 1.94613 1.92408 1.91277 1.86255 -1.43570 1.97818 -0.00281 -3.12543 0.95120 -1.16842 3.07881 -2.47684 1.68672 -0.34924 3.01897 -0.13322 0.17526 -2.97694 1.70002 -2.40812 -0.40063 -2.43736 -0.26232 1.74518 -2.07613 2.09391 0.04389 0.01673 -2.09641 2.13675 2.08123 -0.03192 -2.08194 1.10144 -1.02841 -3.04795 -1.01734 3.13601 1.11646 -3.02432 1.12902 -0.89053 0.95787 3.07970 -1.10922 3.09389 -1.06746 1.02680 -1.18600 0.93583 3.03009 -3.05904 0.10204 -0.87848 2.28261 1.15897 -1.96313 -0.01907 -2.12800 2.08512 3.13346 1.02453 -1.04554 0.00002 -0.00008 0.00000 0.00000 0.00008 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00007 0.00004 0.00000 0.00000 0.00009 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00012 -0.00003 -0.00004 -0.00002 -0.00005 0.00001 0.00008 -0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00016 -0.00007 -0.00004 -0.00002 -0.00006 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 0.00004 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00013 -0.00004 -0.00012 -0.00002 -0.00003 0.00007 -0.00006 -0.00004 0.00009 -0.00007 -0.00004 -0.00006 -0.00026 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00010 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00010 0.00009 -0.00002 0.00003 0.00027 -0.00010 -0.00004 0.00008 -0.00023 0.00011 -0.00005 0.00001 0.00015 0.00003 0.00025 0.00000 -0.00012 0.00004 -0.00005 -0.00015 -0.00017 -0.00003 -0.00020 0.00027 0.00022 -0.00009 0.00015 -0.00009 0.00004 -0.00010 0.00008 -0.00008 -0.00003 0.00005 -0.00003 -0.00007 -0.00004 0.00011 -0.00003 0.00017 -0.00003 0.00001 -0.00012 -0.00001 -0.00010 -0.00120 0.00011 0.00031 0.00049 0.00058 0.00070 0.00161 0.00170 0.00182 0.00068 0.00073 -0.00048 -0.00043 -0.00070 -0.00050 -0.00073 -0.00069 -0.00049 -0.00071 -0.00020 -0.00042 -0.00017 -0.00026 -0.00048 -0.00023 -0.00018 -0.00041 -0.00015 0.00081 0.00077 0.00060 0.00080 0.00077 0.00060 0.00069 0.00066 0.00049 -0.00050 -0.00058 -0.00070 -0.00030 -0.00039 -0.00051 -0.00048 -0.00057 -0.00069 0.00054 0.00075 0.00048 0.00069 0.00082 0.00103 -0.00148 -0.00158 -0.00166 -0.00153 -0.00163 -0.00171 -0.00003 -0.00014 -0.00001 -0.00001 0.00003 0.00000 -0.00012 -0.00006 -0.00007 0.00002 0.00000 0.00005 0.00000 0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00006 0.00015 0.00024 0.00008 -0.00001 0.00012 0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00007 -0.00008 -0.00003 0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00003 -0.00013 0.00019 0.00003 0.00008 -0.00015 0.00001 0.00003 -0.00011 -0.00002 -0.00005 0.00015 0.00012 -0.00010 -0.00003 0.00002 0.00004 -0.00006 -0.00002 0.00011 -0.00012 0.00013 -0.00017 0.00006 0.00035 -0.00142 -0.00005 -0.00002 -0.00020 -0.00019 -0.00032 0.00169 0.00169 0.00157 0.00111 0.00113 -0.00083 -0.00082 -0.00052 -0.00059 -0.00074 -0.00038 -0.00045 -0.00060 0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00009 -0.00008 -0.00014 -0.00007 0.00009 0.00021 -0.00008 0.00008 0.00020 -0.00002 0.00014 0.00026 0.00037 0.00040 0.00054 0.00038 0.00041 0.00055 0.00038 0.00041 0.00054 0.00058 0.00061 0.00048 0.00051 0.00050 0.00053 -0.00210 -0.00232 -0.00240 -0.00212 -0.00234 -0.00241 -0.00016 -0.00018 -0.00013 -0.00003 0.00000 0.00008 -0.00018 -0.00010 0.00002 -0.00004 -0.00004 -0.00001 -0.00027 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00009 0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00006 0.00008 0.00003 0.00012 0.00028 0.00035 -0.00011 0.00008 0.00014 -0.00020 0.00010 -0.00007 0.00002 0.00022 -0.00005 0.00022 0.00002 -0.00008 0.00004 -0.00009 -0.00013 -0.00020 -0.00015 -0.00001 0.00030 0.00030 -0.00024 0.00016 -0.00006 -0.00007 -0.00013 0.00003 0.00006 0.00010 -0.00005 -0.00005 -0.00005 0.00000 0.00005 -0.00004 0.00027 -0.00014 0.00014 -0.00029 0.00006 0.00025 -0.00262 0.00006 0.00030 0.00029 0.00039 0.00038 0.00330 0.00339 0.00339 0.00179 0.00185 -0.00131 -0.00125 -0.00123 -0.00109 -0.00147 -0.00108 -0.00094 -0.00132 -0.00019 -0.00041 -0.00021 -0.00022 -0.00044 -0.00024 -0.00027 -0.00049 -0.00029 0.00074 0.00086 0.00081 0.00072 0.00085 0.00080 0.00067 0.00080 0.00074 -0.00012 -0.00018 -0.00017 0.00008 0.00002 0.00004 -0.00010 -0.00016 -0.00014 0.00112 0.00136 0.00096 0.00120 0.00133 0.00156 -0.00359 -0.00390 -0.00406 -0.00365 -0.00396 -0.00412 2.73230 2.00389 2.62503 1.88105 2.36670 2.40931 2.77893 2.62622 2.83030 1.94288 1.95480 2.93857 2.94015 2.09069 2.08616 2.92083 2.08856 2.09258 2.89194 2.10126 2.09573 2.08609 2.87761 2.07919 2.08513 2.08769 1.80111 1.91807 2.00632 2.08077 2.16132 1.94565 1.92250 1.92739 1.99432 1.91239 1.93564 1.86570 1.87781 1.87292 1.97424 1.92556 1.93011 1.88487 1.88745 1.85716 1.97008 1.87943 1.93198 1.96138 1.87381 1.84349 1.94174 1.91602 1.85093 1.91217 1.95323 1.88819 2.14532 1.95252 2.18517 2.10702 2.15519 2.02093 1.88749 1.93133 1.94599 1.92422 1.91248 1.86260 -1.43545 1.97556 -0.00275 -3.12513 0.95149 -1.16804 3.07919 -2.47354 1.69011 -0.34585 3.02077 -0.13137 0.17395 -2.97819 1.69879 -2.40922 -0.40209 -2.43843 -0.26326 1.74386 -2.07631 2.09350 0.04368 0.01651 -2.09686 2.13651 2.08096 -0.03241 -2.08223 1.10217 -1.02754 -3.04714 -1.01661 3.13685 1.11725 -3.02365 1.12982 -0.88978 0.95775 3.07952 -1.10939 3.09397 -1.06744 1.02684 -1.18610 0.93567 3.02995 -3.05792 0.10340 -0.87752 2.28380 1.16030 -1.96156 -0.02265 -2.13190 2.08106 3.12981 1.02056 -1.04966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000032 0.005285 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.960972e-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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 13 13 13 5 26 11 27 11 12 10 12 9 21 22 8 9 14 15 10 16 17 11 18 19 20 13 23 24 25 1.446 1.0605 1.3892 0.9954 1.2524 1.2749 1.4706 1.3898 1.4977 1.0281 1.0345 1.555 1.556 1.1063 1.104 1.5456 1.1052 1.1073 1.5304 1.1119 1.109 1.1039 1.5228 1.1003 1.1034 1.1047 -DE/DX = 0.0|-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 = 0.0001|-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 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 5 11 1 1 10 9 9 21 8 8 8 9 9 14 7 7 7 10 10 16 6 6 6 7 7 11 5 5 5 8 8 19 2 2 3 4 4 5 12 12 12 23 23 24 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 27 10 12 12 21 22 22 9 14 15 14 15 15 10 16 17 16 17 17 7 11 18 11 18 18 8 19 20 19 20 20 3 9 9 5 13 13 23 24 25 24 25 25 103.1915 109.8953 114.9465 119.2033 123.8147 111.4836 110.1465 110.4234 114.2773 109.5665 110.9082 106.8954 107.5782 107.3137 113.1028 110.3254 110.5918 107.9931 108.1482 106.4149 112.8888 107.692 110.6948 112.3615 107.3446 105.6377 111.2441 109.7835 106.0541 109.5662 111.9104 108.1814 122.9123 111.8738 125.204 120.726 123.4834 115.7876 108.148 110.6412 111.5052 110.2414 109.5936 106.7162 -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 = -0.0001|-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 = 0.0002|-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 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 26 26 27 27 1 1 1 12 12 12 1 1 10 10 21 21 21 22 22 22 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 7 7 18 18 4 4 4 5 5 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 5 5 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 10 12 3 9 8 19 20 8 19 20 4 13 4 13 7 11 18 7 11 18 10 16 17 10 16 17 10 16 17 6 11 18 6 11 18 6 11 18 5 19 20 5 19 20 5 19 20 2 3 2 3 2 3 23 24 25 23 24 -82.2595 113.3415 -0.1609 -179.074 54.4997 -66.9457 176.4026 -141.9128 96.6418 -20.0098 172.9745 -7.6332 10.0417 -170.566 97.4041 -137.9753 -22.9541 -139.6503 -15.0297 99.9915 -118.9534 119.9722 2.5146 0.9587 -120.1157 122.4267 119.2457 -1.8287 -119.2864 63.1077 -58.9233 -174.6349 -58.2891 179.6799 63.9684 -173.2808 64.6882 -51.0234 54.8818 176.454 -63.5537 177.2669 -61.1609 58.8314 -67.9531 53.6191 173.6114 -175.2701 5.8466 -50.333 130.7837 66.4044 -112.479 -1.0924 -121.9252 119.4687 179.5339 58.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 176.08589999999992 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.674317 0.000000 6.375894 2.238249 0.000000 3.460636 6.393607 6.106943 0.000000 1.418859 6.489632 5.432476 2.284893 0.000000 5.863151 3.387924 2.994435 4.584219 4.633321 0.000000 4.593573 3.370878 3.159308 3.100873 3.275923 2.562705 0.000000 3.532713 4.150776 3.052024 3.401498 2.471422 3.157747 1.531199 0.000000 5.802144 2.366648 2.489773 4.286932 4.501437 1.483414 1.539743 2.574803 0.000000 2.361413 5.529444 4.527677 2.835707 1.496776 4.469308 2.541718 1.535627 3.921189 0.000000 6.487091 1.375066 1.207071 5.558933 5.349626 2.409075 2.510032 3.000744 1.527389 4.485150 0.000000 2.364347 7.000718 6.328897 1.215244 1.446903 4.982425 3.640897 3.416538 4.860633 2.535013 5.997006 0.000000 2.698978 8.440016 7.683784 2.404737 2.502971 6.150804 5.102591 4.800518 6.230383 3.830849 7.399902 1.492863 0.000000 4.371945 4.260592 4.184854 2.147496 2.961539 2.818433 1.117429 2.176652 2.175350 2.677737 3.474831 2.896153 4.304780 0.000000 5.125024 3.286840 3.524427 3.488651 3.878559 3.489614 1.108235 2.176253 2.176270 2.869316 2.805035 4.155744 5.643176 1.760345 0.000000 4.191470 3.839520 2.506106 4.434973 3.370132 3.666842 2.178318 1.110943 2.921711 2.173229 2.758346 4.434513 5.798450 3.092773 2.471426 0.000000 3.487579 4.479600 3.033720 3.746818 2.536497 2.758369 2.184810 1.109718 2.731011 2.180642 3.163388 3.575293 4.788681 2.645334 3.094402 1.757143 0.000000 6.636139 2.350938 3.327402 4.581459 5.269296 2.117448 2.182571 3.529504 1.129715 4.718417 2.167070 5.374355 6.722922 2.515969 2.450858 3.887707 3.800329 0.000000 2.324292 6.075567 4.824042 3.849171 2.132524 5.279909 3.455824 2.189616 4.739111 1.114564 5.022070 3.354148 4.432421 3.757726 3.671458 2.351714 2.703538 5.609498 0.000000 3.022618 5.622513 5.025088 2.619993 2.162579 4.951740 2.627305 2.194786 4.153108 1.113341 4.790678 2.642085 3.976731 2.635315 2.559670 2.726790 3.083418 4.735448 1.786965 0.000000 5.786240 4.177775 3.975645 4.121655 4.513204 1.017083 2.817995 3.545228 2.069470 4.617668 3.312271 4.588285 5.636559 2.656280 3.768363 4.275557 3.154073 2.393585 5.542562 5.032793 0.000000 5.298834 3.889965 2.846044 4.651230 4.215483 1.018922 2.775883 2.835398 2.080507 4.129824 2.672467 4.798049 5.902070 3.107588 3.802167 3.315751 2.127555 2.984481 4.810404 4.816390 1.641315 0.000000 3.731656 8.934932 8.412325 2.598330 3.430508 6.702013 5.614679 5.558113 6.727960 4.611550 8.000614 2.146649 1.101105 4.688442 6.053388 6.579941 5.641743 7.060262 5.289224 4.540179 6.083183 6.593142 0.000000 2.366552 9.067162 8.156160 3.215754 2.739843 6.936733 5.722762 5.187858 6.950792 3.995836 7.992095 2.163907 1.102682 5.054934 6.192834 6.073952 5.209701 7.525597 4.336056 4.157906 6.522806 6.588731 1.785064 0.000000 3.030558 8.660938 7.783869 3.027646 2.889688 6.026611 5.439474 5.096011 6.366719 4.352431 7.548543 2.154140 1.100301 4.655056 6.145667 6.117714 4.842713 6.903929 4.945746 4.709509 5.454718 5.703209 1.772209 1.769434 0.000000 1.011795 7.814664 6.314913 4.054830 1.925517 5.758337 4.908920 3.745428 5.920325 2.913721 6.541288 2.954827 3.149500 4.750900 5.592080 4.366943 3.398617 6.835220 2.827576 3.778558 5.708989 5.062533 4.245066 2.895629 3.127713 0.000000 8.284966 0.993869 2.372095 7.269577 7.185300 4.177751 4.195042 4.759807 3.269013 6.136493 1.986855 7.811888 9.258165 5.157832 4.055816 4.245849 5.066548 3.342142 6.543951 6.263724 5.042122 4.553047 9.801171 9.827246 9.479482 8.392561 0.000000 1.6691103 0.3393034 0.3146475 -13.97712 -10.02836 -10.01147 -9.94071 -9.93543 -9.90410 -9.89376 -9.88702 -1.03086 -1.02260 -0.98270 -0.94295 -0.81760 -0.79107 -0.71729 -0.68830 -0.65716 -0.60958 -0.55743 -0.52353 -0.52021 -0.48255 -0.46775 -0.44496 -0.42921 -0.42597 -0.41029 -0.40348 -0.38970 -0.38516 -0.38117 -0.36706 -0.36085 -0.35652 -0.35136 -0.33435 -0.32182 -0.31363 -0.29633 -0.29276 -0.27311 -0.26407 -0.23205 -0.22312 -0.21259 -0.18541 -0.04632 -0.03463 0.01163 0.04552 0.05619 0.06111 0.08423 0.09740 0.10916 0.11492 0.13171 0.13571 0.14861 0.15086 0.15471 0.15809 0.16882 0.17315 0.17931 0.18477 0.19462 0.20861 0.21691 0.23594 0.24657 0.25064 0.26048 0.26703 0.27963 0.28677 0.29796 0.31019 0.32364 0.33817 0.36172 0.36647 0.38355 0.40026 0.41222 0.41372 0.42763 0.44296 0.45489 0.46159 0.48938 0.50469 0.51960 0.53154 0.54437 0.55030 0.57241 0.58723 0.60998 0.64283 0.65048 0.66256 0.66624 0.71299 0.73420 0.76433 0.76863 0.77618 0.79482 0.80899 0.81434 0.83565 0.85646 0.87166 0.87968 0.91545 0.92389 0.94238 0.95915 0.96982 0.99274 1.01432 1.04728 1.06085 1.06665 1.07548 1.08396 1.12004 1.15297 1.21212 1.25291 1.29130 1.37280 1.40167 1.46273 1.47231 1.61248 1.61544 1.67667 1.72136 22.39153 22.41036 22.52495 22.59738 22.61897 22.66127 22.69036 31.45061 31.48085 41.44112 41.46009 41.53782 41.55032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81411 -18.79944 -18.76203 -18.75512 -14.07057 -13.97712 -10.02836 -10.01147 -9.94071 -9.93543 -9.90410 -9.89376 -9.88702 -1.03086 -1.02260 -0.98270 -0.94295 -0.81760 -0.79107 -0.71729 -0.68830 -0.65716 -0.60958 -0.55743 -0.52353 -0.52021 -0.48255 -0.46775 -0.44496 -0.42921 -0.42597 -0.41029 -0.40348 -0.38970 -0.38516 -0.38117 -0.36706 -0.36085 -0.35652 -0.35136 -0.33435 -0.32182 -0.31363 -0.29633 -0.29276 -0.27311 -0.26407 -0.23205 -0.22312 -0.21259 -0.18541 -0.04632 -0.03463 0.01163 0.04552 0.05619 0.06111 0.08423 0.09740 0.10916 0.11492 0.13171 0.13571 0.14861 0.15086 0.15471 0.15809 0.16882 0.17315 0.17931 0.18477 0.19462 0.20861 0.21691 0.23594 0.24657 0.25064 0.26048 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0.33732 0.15140 -0.19797 -0.20763 -0.33877 0.14332 -0.20925 -0.27920 -0.00739 0.01780 0.13338 0.37392 -0.08783 -0.35671 -0.00236 0.00154 -0.03008 -0.05867 -0.00019 0.03169 0.03832 -0.00097 -0.00012 0.00067 -0.00132 -0.00051 0.00284 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85925 0.96004 0.94495 1.16769 1.04391 1.18115 0.42059 0.28154 0.42089 1.13233 0.85941 0.95319 0.87191 1.06358 1.18671 1.21300 0.28235 0.42014 0.43222 1.13244 0.85923 0.97364 0.82530 1.22673 1.11555 1.07339 0.41961 0.34878 0.23984 1.13243 0.85925 0.97030 0.84205 1.20243 1.04031 1.17258 0.35464 0.29674 0.35327 1.15964 0.83053 0.86463 0.74939 0.95622 1.08541 0.89361 0.16503 0.32012 0.07159 1.15940 0.83099 0.84510 0.78725 1.17204 0.91699 0.96978 0.49476 0.18268 0.18312 1.17427 0.81415 0.72242 0.63635 0.88108 0.89386 0.89730 0.11030 0.17829 0.13604 1.17426 0.81422 0.72409 0.60988 0.86743 0.90586 0.89716 0.05154 0.16032 0.14741 1.17435 0.81410 0.72925 0.61654 0.88450 0.82658 0.88469 0.07215 0.06651 0.17706 1.17435 0.81416 0.73386 0.67093 0.84651 0.87975 0.89817 0.05267 0.15815 0.17917 1.17464 0.81381 0.81544 0.21652 0.82711 0.75399 0.86721 0.10674 0.12539 0.11286 1.17458 0.81406 0.80539 0.22752 0.87510 0.77936 0.82877 0.07851 0.10880 0.05303 1.17414 0.81433 0.72606 0.70573 0.88589 0.92516 0.94834 0.16656 0.21515 0.23068 0.50106 0.21015 0.51255 0.27778 0.51095 0.25357 0.51207 0.29933 0.50406 0.23424 0.50609 0.24556 0.50924 0.25503 0.50843 0.21621 0.50745 0.22625 0.50495 0.24365 0.50145 0.23089 0.50497 0.25207 0.47577 0.15972 0.47397 0.15791 2.5747 1.2324 1.2182 3.1035 -76.0641 -72.8757 -80.7225 13.9803 -2.5239 -3.2511 0.4900 3.6784 -4.1683 13.9803 -2.5239 -3.2511 1.1404 -6.1076 11.2675 19.4188 -23.9118 13.2549 8.2659 -4.9962 15.7370 4.4033 -2976.3030 -321.6265 -578.9605 23.8959 -170.4166 -135.1743 6.9215 34.9984 -11.9074 -598.3454 -721.4349 -147.9851 -40.8388 11.3494 -19.9611 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 0 176.08589999999992 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.458816 0.000000 4.582763 2.321413 0.000000 3.617202 7.229763 7.378580 0.000000 1.445957 5.543730 5.268153 2.316789 0.000000 2.664697 3.691848 2.740197 5.179788 3.269979 0.000000 3.432764 2.886762 3.623809 4.371140 2.982939 2.545022 0.000000 2.927990 3.456037 3.855965 4.172125 2.489783 3.140138 1.555025 0.000000 3.567047 2.419896 2.473934 5.402420 3.700214 1.497719 1.556002 2.613220 0.000000 2.459135 4.980024 5.147077 2.869535 1.470638 3.806169 2.587135 1.545634 3.719200 0.000000 4.403619 1.389170 1.252401 6.665093 4.756699 2.445053 2.564184 3.107443 1.530363 4.505789 0.000000 2.446074 6.709880 6.505980 1.274913 1.389786 4.205943 3.956485 3.726959 4.705739 2.523718 5.943213 0.000000 2.765454 7.580198 7.000079 2.467070 2.468150 4.475887 4.985692 4.904339 5.351807 3.862532 6.614887 1.522788 0.000000 3.325211 3.902609 4.492865 3.553478 2.598053 2.746054 1.106334 2.189610 2.155393 2.560339 3.488604 3.233790 4.245224 0.000000 4.519550 2.593738 4.024993 5.038656 3.958405 3.464978 1.103951 2.205011 2.162730 3.323803 2.818851 4.836436 5.952009 1.780347 0.000000 3.954543 3.456767 4.308955 4.804773 3.423160 4.124086 2.198521 1.105199 3.347278 2.160047 3.519681 4.574909 5.866449 2.928891 2.333126 0.000000 2.657880 3.353137 3.152356 4.847062 2.788589 2.842976 2.203534 1.107345 2.612837 2.163656 2.736843 4.162349 5.114098 2.946070 2.941473 1.771826 0.000000 4.454238 2.686026 3.089446 5.875671 4.477287 2.157885 2.165409 3.537845 1.111892 4.573658 2.120297 5.279160 5.844038 2.478021 2.400240 4.173813 3.692666 0.000000 2.787037 5.572386 5.580884 3.420284 2.120544 4.545577 3.536667 2.183339 4.561560 1.109003 5.110652 3.092321 4.326444 3.651326 4.216787 2.497546 2.451769 5.508346 0.000000 3.363400 5.462424 5.978518 2.404131 2.068652 4.543079 2.895369 2.209299 4.270207 1.103914 5.178248 2.579899 4.084562 2.619005 3.383229 2.514899 3.098322 4.947567 1.792347 0.000000 3.060936 4.422630 3.582609 5.156287 3.563869 1.028149 3.077560 3.899063 2.104321 4.351763 3.253601 4.192249 4.219590 2.942927 3.945244 4.911415 3.767033 2.303200 5.179808 4.951867 0.000000 3.122462 3.769453 2.187346 6.078521 4.022121 1.034458 3.341807 3.736107 2.092967 4.508773 2.389986 5.030218 5.174780 3.721089 4.181256 4.640558 3.157128 2.724764 5.088557 5.358795 1.693952 0.000000 3.851591 8.499470 8.038700 2.568992 3.372992 5.457369 5.802817 5.789789 6.258934 4.651171 7.591169 2.138498 1.100260 4.946484 6.690088 6.693100 6.108307 6.648392 5.105650 4.659972 5.100507 6.196504 0.000000 2.641768 7.927980 7.091582 3.193284 2.760749 4.749828 5.510496 5.187447 5.778962 4.121766 6.880029 2.172802 1.103422 4.936326 6.539886 6.144832 5.198449 6.403581 4.336147 4.534857 4.618311 5.275225 1.807810 0.000000 2.778496 7.203837 6.510391 3.191435 2.783055 3.853249 4.770631 4.965934 4.852751 4.228157 6.158891 2.184649 1.104726 4.030614 5.752752 6.008510 5.104148 5.224141 4.844830 4.541900 3.404705 4.532107 1.801724 1.771776 0.000000 1.060509 4.652160 3.712432 4.138608 1.978726 1.605522 2.843854 2.726724 2.626601 2.793076 3.507317 3.021364 3.323506 2.853449 3.940466 3.812386 2.393996 3.492485 3.352758 3.674831 2.100895 2.125646 4.396046 3.401996 3.002351 0.000000 6.125228 0.995423 2.411177 8.107460 6.326009 4.406559 3.818931 4.165381 3.291271 5.707525 1.965149 7.554073 8.405731 4.864695 3.530850 4.044673 3.896696 3.575934 6.171024 6.248803 5.185558 4.287693 9.360351 8.674307 8.035588 5.341160 0.000000 1.6038542 0.3984842 0.3615341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 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 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 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 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 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= 5671 NPrTT= 28756 LenC2= 5290 LenP2D= 18011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.280191893582 -684.182526995799 0.097664897783 -684.523237314166 -0.340710318367 -684.571156199839 -0.047918885673 -684.641144380148 -0.069988180309 -684.644321241875 -0.003176861727 -684.644534825398 -0.000213583524 -684.644562438011 -0.000027612613 -684.644567902812 -0.000005464801 -684.644529226573 0.000038676239 -684.644529265913 -0.000000039340 -684.644529433721 -0.000000167808 -684.644529459055 -0.000000025334 -684.644529470176 -0.000000011122 -684.644529470978 -0.000000000801 -684.644529471000 -0.000000000022 -684.644529471003 -0.000000000003 -684.644529471 17 6.821800087386e+02 -3.289070626136e+03 1.079863220128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01295496e+00 4.84880189e-01 4.79278885e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018959765 0.042093446 0.023952195 -0.016107008 -0.022663591 -0.014371473 0.003715638 0.045731650 0.054479814 -0.028509244 -0.047948394 -0.043687005 0.004643321 -0.027468591 -0.012351693 0.001644359 -0.002706742 0.000809534 0.007039687 -0.004234111 -0.009713422 -0.007788862 -0.004738890 0.011001960 -0.008729990 -0.003205730 -0.010911746 -0.009942888 -0.000548975 0.000024435 0.000351198 -0.034176863 -0.047913912 0.007567630 0.040099493 0.039361655 0.020005259 0.003714274 -0.000032009 -0.006099197 0.001526734 0.004372078 -0.001185739 -0.000576445 0.002100933 0.001596265 -0.001013607 -0.002436646 0.003982222 -0.001417193 0.000532696 0.002426656 0.009855916 0.013528690 0.003149771 0.004070312 -0.009366880 -0.000393100 0.003898663 -0.002138018 0.003741618 -0.000442167 -0.012229592 -0.002010124 0.007462427 0.008903392 -0.004149139 -0.001932469 -0.001043140 -0.001534668 0.000357053 0.000875253 -0.002109772 0.003874774 -0.000087627 0.007851934 -0.012365349 0.003209226 0.001884406 0.002754376 0.003131303 0.054479814 0.017064444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.689196159633 -684.689218292474 -0.000022132841 -684.689217836330 0.000000456144 -684.689218466962 -0.000000630632 -684.689218501822 -0.000000034861 -684.689218513040 -0.000000011217 -684.689218513355 -0.000000000315 -684.689218513442 -0.000000000088 -684.689218513455 -0.000000000013 -684.689218513 9 6.815768402400e+02 -3.328615758632e+03 1.099836385603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843782 -18.801543 -18.759214 -18.711299 -14.048381 -14.034767 -10.069686 -9.985327 -9.980156 -9.925467 -9.917314 -9.905996 -9.881226 -1.052112 -0.972283 -0.961767 -0.909255 -0.858278 -0.771337 -0.730189 -0.691528 -0.653102 -0.616496 -0.576000 -0.547787 -0.504835 -0.494208 -0.476669 -0.450157 -0.446827 -0.440104 -0.417806 -0.412877 -0.399347 -0.388876 -0.375793 -0.373948 -0.353765 -0.348280 -0.341078 -0.322949 -0.316230 -0.309268 -0.307854 -0.304719 -0.287792 -0.267895 -0.251849 -0.230353 -0.181053 -0.174970 -0.083612 -0.004497 0.008082 0.027126 0.050252 0.078772 0.087538 0.096350 0.105048 0.112412 0.115660 0.123490 0.128330 0.144674 0.153358 0.159105 0.164017 0.172154 0.181158 0.190931 0.195001 0.198126 0.205994 0.226964 0.241108 0.250322 0.263438 0.272116 0.278647 0.286066 0.296446 0.301390 0.320333 0.324190 0.331028 0.350702 0.357252 0.380634 0.393532 0.403896 0.420012 0.433374 0.437268 0.445451 0.451148 0.472107 0.488911 0.506634 0.522635 0.557730 0.576506 0.581641 0.596601 0.636195 0.645049 0.658288 0.675540 0.684086 0.701918 0.745981 0.767172 0.786773 0.810574 0.826123 0.830827 0.847995 0.854784 0.864534 0.886290 0.892551 0.906922 0.950149 0.959765 0.982223 1.005320 1.027446 1.046212 1.072227 1.086406 1.101224 1.117690 1.151454 1.167450 1.184328 1.264599 1.286382 1.318728 1.342165 1.422037 1.532506 1.593442 1.667484 1.677922 1.754053 22.352979 22.415999 22.514156 22.555766 22.632364 22.634812 22.657213 31.436373 31.484783 41.431852 41.499861 41.543914 41.571257 29.115876 29.117069 29.117929 29.118178 22.047528 22.048469 15.957024 15.958958 15.958753 15.957920 15.957600 15.957660 15.955389 2.510618 2.834685 2.317063 2.615656 1.815594 2.147966 1.704595 1.614842 1.526222 1.639442 1.737445 1.470657 1.293598 1.815829 1.274720 2.185899 1.464135 1.551410 1.489377 1.465622 1.566280 1.501014 1.315237 1.734850 1.567555 1.678999 1.278852 1.843479 1.378938 1.888315 1.856215 1.662238 1.534202 2.349759 1.950100 2.317265 2.379847 2.241547 2.301794 2.141447 1.590428 1.586044 2.742244 1.461475 1.606171 1.229188 1.575755 1.376481 1.366389 1.537078 1.407362 1.656855 1.353238 1.696225 1.374885 1.541149 1.523529 1.340022 1.326618 1.249900 1.461183 1.518483 1.521728 1.357931 1.612664 1.463507 1.257364 1.965863 1.924932 1.556918 1.544481 1.873796 1.614917 1.922261 2.083665 2.151028 2.037621 2.027822 2.069017 2.484597 1.850975 2.516573 2.636594 2.336780 2.418119 2.716231 2.853730 2.184863 2.506840 2.071865 2.445030 2.315892 2.523666 2.228983 2.304595 2.348549 2.282212 2.446825 2.945737 2.650410 2.683922 2.798754 2.599175 2.648551 2.882190 2.704854 2.713422 2.914660 2.905088 2.855658 2.915119 2.959178 2.876207 2.913697 2.851712 2.904221 2.595329 2.743902 2.693741 2.758307 2.726318 2.928351 3.101648 2.714032 2.883255 3.189681 3.370892 3.625239 4.840493 5.143705 5.105190 5.109289 57.407110 57.406663 57.412712 57.398575 57.385668 57.389167 57.377102 80.072968 80.071309 105.853156 105.841976 105.845593 105.844501 6.815768402400D+02 PT4801S 2017-11-22T04:29:26.000+01:00 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.412504 -0.414826 -0.214512 -0.223994 -0.096159 -0.542111 -0.444069 -0.352182 -0.245718 -0.407710 0.186301 0.254885 -0.792039 0.288790 0.209669 0.235481 0.188596 0.261702 0.248351 0.235734 0.275357 0.266299 0.251402 0.267666 0.242959 0.364510 0.368122 0.00000 -14.03477 -10.06969 -9.98533 -9.98016 -9.92547 -9.91731 -9.90600 -9.88123 -1.05211 -0.97228 -0.96177 -0.90925 -0.85828 -0.77134 -0.73019 -0.69153 -0.65310 -0.61650 -0.57600 -0.54779 -0.50484 -0.49421 -0.47667 -0.45016 -0.44683 -0.44010 -0.41781 -0.41288 -0.39935 -0.38888 -0.37579 -0.37395 -0.35376 -0.34828 -0.34108 -0.32295 -0.31623 -0.30927 -0.30785 -0.30472 -0.28779 -0.26790 -0.25185 -0.23035 -0.18105 -0.17497 -0.08361 -0.00450 0.00808 0.02713 0.05025 0.07877 0.08754 0.09635 0.10505 0.11241 0.11566 0.12349 0.12833 0.14467 0.15336 0.15911 0.16402 0.17215 0.18116 0.19093 0.19500 0.19813 0.20599 0.22696 0.24111 0.25032 0.26344 0.27212 0.27865 0.28607 0.29645 0.30139 0.32033 0.32419 0.33103 0.35070 0.35725 0.38063 0.39353 0.40390 0.42001 0.43337 0.43727 0.44545 0.45115 0.47211 0.48891 0.50663 0.52264 0.55773 0.57651 0.58164 0.59660 0.63620 0.64505 0.65829 0.67554 0.68409 0.70192 0.74598 0.76717 0.78677 0.81057 0.82612 0.83083 0.84800 0.85478 0.86453 0.88629 0.89255 0.90692 0.95015 0.95977 0.98222 1.00532 1.02745 1.04621 1.07223 1.08641 1.10122 1.11769 1.15145 1.16745 1.18433 1.26460 1.28638 1.31873 1.34217 1.42204 1.53251 1.59344 1.66748 1.67792 1.75405 22.35298 22.41600 22.51416 22.55577 22.63236 22.63481 22.65721 31.43637 31.48478 41.43185 41.49986 41.54391 41.57126 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 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85922 0.95612 0.95370 1.16391 0.91845 1.29478 0.34943 0.29153 0.50805 1.13235 0.85937 0.95434 0.88844 1.08062 1.16106 1.20729 0.29687 0.38402 0.43945 1.13255 0.85914 0.97757 0.85521 1.21036 1.08803 1.07454 0.41581 0.25949 0.36546 1.13252 0.85922 0.97088 0.86165 1.16964 1.06808 1.13853 0.40450 0.26687 0.42787 1.15937 0.83093 0.84073 0.67270 1.05665 0.83262 1.11093 0.21777 0.08645 0.27975 1.15934 0.83109 0.82294 0.84237 1.08902 0.93510 1.05016 0.42923 0.21336 0.35234 1.17430 0.81422 0.72504 0.64167 0.91010 0.86744 0.87977 0.12841 0.11859 0.09920 1.17428 0.81424 0.72297 0.63516 0.86478 0.93330 0.86544 0.09021 0.22030 0.10851 1.17438 0.81409 0.73393 0.59524 0.83441 0.83036 0.92205 0.07630 0.02427 0.18247 1.17431 0.81424 0.73419 0.62198 0.86868 0.87843 0.89085 0.07116 0.13520 0.17536 1.17468 0.81392 0.81227 0.23015 0.84476 0.80432 0.77190 0.13804 0.07117 0.16145 1.17459 0.81422 0.79701 0.22553 0.80064 0.88768 0.78254 0.11257 0.06055 0.12122 1.17420 0.81431 0.72746 0.69808 0.92073 0.89758 0.91475 0.21828 0.17442 0.21002 0.51029 0.24907 0.51227 0.25355 0.51361 0.26036 0.51244 0.26433 0.50974 0.22034 0.51236 0.25806 0.50572 0.23611 0.49610 0.18566 0.48233 0.17198 0.50674 0.25478 0.50351 0.24221 0.50680 0.27813 0.43643 0.13683 0.46983 0.13930 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.427685 -0.403798 -0.238163 -0.299765 -0.087901 -0.724947 -0.358752 -0.429175 -0.187515 -0.364389 0.177326 0.223462 -0.749838 0.240639 0.234182 0.226033 0.223225 0.269919 0.229578 0.258171 0.318249 0.345686 0.238483 0.254279 0.215076 0.426746 0.390874 0.00000 -2.48166527e+00 2.92086411e-01 -6.84063881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3078 0.7424 -1.7387 6.5850 -86.0890 -83.6540 -71.5858 11.4239 0.7414 -9.4108 -5.6461 -3.2111 8.8571 11.4239 0.7414 -9.4108 -139.5284 -34.1329 -2.5908 -16.1011 5.4066 17.0760 -17.6192 -10.0866 -7.0691 -0.5994 -2763.9721 -598.9775 -359.5166 277.6968 12.4233 54.2131 36.6689 83.3767 44.9478 -690.8041 -515.5754 -159.9979 -35.6589 41.7578 15.6620 0 -684.6892185 6.807E-9 2.594E-5 -4.1977229,-2.3873378,6.5850607,8.4933867,0.5512277,-6.9967033 C01 [X(C7H14N2O4)] -2.4816653 0.2920864 -0.6840639 @ -0.000050465 0.000003204 -0.000046139 0.000014299 -0.000027135 -0.000019194 -0.000002179 0.000074461 0.000008320 0.000001535 -0.000016087 -0.000014758 0.000054715 0.000013656 0.000086350 -0.000048544 -0.000047968 -0.000019261 0.000005055 0.000001026 -0.000011816 -0.000036790 -0.000007548 0.000024840 0.000001216 0.000018860 -0.000045217 0.000047229 -0.000008487 -0.000005370 -0.000022510 -0.000066732 -0.000024439 -0.000007122 -0.000024173 -0.000010371 0.000009462 0.000037348 0.000038625 0.000006648 -0.000004450 -0.000000094 0.000011711 -0.000004435 -0.000004292 0.000002886 0.000008244 -0.000004398 0.000000264 0.000005823 0.000003697 -0.000023371 -0.000012997 0.000023413 -0.000015921 0.000011319 -0.000005708 0.000002170 0.000017025 -0.000010704 -0.000005515 0.000005760 0.000002195 0.000009259 0.000000569 0.000002772 0.000003144 0.000004602 0.000003938 -0.000020350 0.000002956 -0.000004101 -0.000001506 -0.000008526 -0.000015449 0.000058037 0.000026020 0.000054279 0.000006643 -0.000002333 -0.000007121 176.08589999999992 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216641 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28111.inp" -scrdir="/scratch/" chk=000216641-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 000216641 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000202 0.000066 0.106752 0.033246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.148424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.5133540745 158 368 158 51 51 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 0 176.08589999999992 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.458815 0.000000 4.582763 2.321412 0.000000 3.617201 7.229762 7.378580 0.000000 1.445957 5.543729 5.268153 2.316789 0.000000 2.664697 3.691847 2.740197 5.179788 3.269979 0.000000 3.432763 2.886762 3.623809 4.371140 2.982939 2.545022 0.000000 2.927990 3.456037 3.855965 4.172124 2.489782 3.140138 1.555025 0.000000 3.567046 2.419896 2.473934 5.402419 3.700213 1.497719 1.556001 2.613219 0.000000 2.459136 4.980023 5.147078 2.869534 1.470639 3.806170 2.587135 1.545634 3.719200 0.000000 4.403619 1.389170 1.252400 6.665093 4.756699 2.445053 2.564184 3.107443 1.530363 4.505790 0.000000 2.446074 6.709879 6.505981 1.274913 1.389786 4.205943 3.956485 3.726958 4.705739 2.523717 5.943213 0.000000 2.765455 7.580198 7.000080 2.467070 2.468151 4.475887 4.985692 4.904339 5.351807 3.862532 6.614888 1.522788 0.000000 3.325210 3.902609 4.492865 3.553478 2.598053 2.746053 1.106334 2.189609 2.155392 2.560339 3.488604 3.233790 4.245225 0.000000 4.519550 2.593737 4.024993 5.038656 3.958405 3.464978 1.103952 2.205011 2.162729 3.323803 2.818850 4.836436 5.952009 1.780347 0.000000 3.954543 3.456767 4.308955 4.804773 3.423160 4.124086 2.198521 1.105199 3.347278 2.160047 3.519681 4.574909 5.866449 2.928892 2.333125 0.000000 2.657880 3.353137 3.152355 4.847062 2.788588 2.842977 2.203534 1.107345 2.612837 2.163657 2.736844 4.162349 5.114099 2.946070 2.941473 1.771826 0.000000 4.454238 2.686026 3.089447 5.875671 4.477287 2.157886 2.165409 3.537845 1.111893 4.573659 2.120298 5.279161 5.844038 2.478020 2.400240 4.173813 3.692667 0.000000 2.787037 5.572385 5.580884 3.420284 2.120544 4.545578 3.536666 2.183339 4.561559 1.109003 5.110652 3.092321 4.326444 3.651326 4.216786 2.497546 2.451768 5.508346 0.000000 3.363400 5.462423 5.978517 2.404131 2.068652 4.543079 2.895369 2.209298 4.270207 1.103913 5.178247 2.579898 4.084563 2.619005 3.383229 2.514899 3.098321 4.947567 1.792346 0.000000 3.060935 4.422629 3.582609 5.156286 3.563869 1.028148 3.077559 3.899062 2.104321 4.351763 3.253600 4.192249 4.219590 2.942926 3.945244 4.911415 3.767033 2.303200 5.179808 4.951866 0.000000 3.122462 3.769453 2.187347 6.078521 4.022121 1.034458 3.341807 3.736108 2.092967 4.508773 2.389986 5.030218 5.174781 3.721088 4.181256 4.640558 3.157128 2.724764 5.088557 5.358795 1.693952 0.000000 3.851591 8.499470 8.038700 2.568992 3.372992 5.457370 5.802817 5.789788 6.258934 4.651171 7.591169 2.138498 1.100259 4.946484 6.690088 6.693101 6.108307 6.648392 5.105650 4.659972 5.100507 6.196504 0.000000 2.641768 7.927980 7.091583 3.193284 2.760750 4.749829 5.510496 5.187447 5.778962 4.121766 6.880029 2.172803 1.103423 4.936326 6.539886 6.144832 5.198449 6.403581 4.336147 4.534857 4.618311 5.275226 1.807811 0.000000 2.778497 7.203837 6.510392 3.191434 2.783055 3.853250 4.770630 4.965933 4.852751 4.228158 6.158891 2.184649 1.104726 4.030613 5.752751 6.008510 5.104149 5.224141 4.844830 4.541900 3.404705 4.532107 1.801724 1.771777 0.000000 1.060509 4.652159 3.712432 4.138608 1.978726 1.605522 2.843853 2.726723 2.626600 2.793076 3.507317 3.021364 3.323507 2.853448 3.940466 3.812386 2.393996 3.492485 3.352758 3.674831 2.100895 2.125646 4.396046 3.401996 3.002352 0.000000 6.125228 0.995424 2.411176 8.107460 6.326009 4.406559 3.818931 4.165382 3.291272 5.707526 1.965149 7.554073 8.405732 4.864695 3.530850 4.044673 3.896696 3.575934 6.171024 6.248803 5.185558 4.287693 9.360351 8.674307 8.035588 5.341159 0.000000 C7H14N2O4 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 0 176.08589999999992 AuxInfo=1/0/N:13,8,7,10,12,9,11,6,5,4,2,3,1/CRV:5.3,7.3,10.1,12.1/rA:27OOO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s6s7;s5s8;s2s3s9;s4s5;s12;s7;s7;s8;s8;s9;s10;s10;s6;s6;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6038544 0.3984843 0.3615341 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= 5671 NPrTT= 28756 LenC2= 5290 LenP2D= 18011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.326773823456 -684.308883480359 0.017890343097 -684.133956749950 0.174926730409 -684.302001712604 -0.168044962654 -684.632149638069 -0.330147925465 -684.676424847724 -0.044275209655 -684.684647799028 -0.008222951304 -684.688668082651 -0.004020283623 -684.689049517486 -0.000381434835 -684.689083277724 -0.000033760238 -684.689089317326 -0.000006039603 -684.689091342530 -0.000002025203 -684.689222256273 -0.000130913744 -684.689222458978 -0.000000202705 -684.689222385317 0.000000073661 -684.689222557954 -0.000000172637 -684.689222577035 -0.000000019081 -684.689222577304 -0.000000000269 -684.689222577380 -0.000000000076 -684.689222577395 -0.000000000015 -684.689222577405 -0.000000000011 -684.689222577 21 6.815767380634e+02 -3.328615667271e+03 1.099836352556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 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= 6.50D-15 1.19D-09 XBig12= 1.38D+02 6.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 4.49D+01 1.82D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 7.67D-02 3.16D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.76D-05 5.11D-04. 48 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 1.52D-09 6.28D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.70D-13 5.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.420 1.299 103.147 -10.222 3.745 84.050 187.634 -15.303 189.842 -32.205 33.108 155.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.800S 2017-11-22T04:34:29.000+01:00 -18.84377 -18.80154 -18.75922 -18.71130 -14.04838 -14.03479 -10.06969 -9.98533 -9.98016 -9.92547 -9.91732 -9.90600 -9.88122 -1.05211 -0.97228 -0.96177 -0.90926 -0.85829 -0.77134 -0.73019 -0.69153 -0.65310 -0.61650 -0.57600 -0.54779 -0.50484 -0.49421 -0.47668 -0.45016 -0.44683 -0.44010 -0.41781 -0.41288 -0.39935 -0.38888 -0.37579 -0.37395 -0.35376 -0.34828 -0.34107 -0.32295 -0.31623 -0.30927 -0.30785 -0.30472 -0.28779 -0.26789 -0.25186 -0.23035 -0.18105 -0.17497 -0.08361 -0.00450 0.00809 0.02711 0.05025 0.07877 0.08753 0.09635 0.10504 0.11242 0.11564 0.12349 0.12834 0.14467 0.15335 0.15911 0.16402 0.17215 0.18115 0.19093 0.19500 0.19813 0.20599 0.22697 0.24111 0.25031 0.26344 0.27210 0.27864 0.28608 0.29645 0.30139 0.32033 0.32418 0.33100 0.35071 0.35724 0.38060 0.39353 0.40387 0.42000 0.43337 0.43724 0.44544 0.45115 0.47212 0.48892 0.50663 0.52263 0.55775 0.57651 0.58164 0.59659 0.63620 0.64506 0.65830 0.67555 0.68407 0.70194 0.74598 0.76717 0.78677 0.81057 0.82612 0.83082 0.84800 0.85478 0.86454 0.88628 0.89255 0.90692 0.95014 0.95977 0.98222 1.00532 1.02744 1.04621 1.07222 1.08641 1.10121 1.11769 1.15145 1.16745 1.18432 1.26460 1.28637 1.31871 1.34216 1.42203 1.53250 1.59343 1.66748 1.67792 1.75405 22.35298 22.41600 22.51415 22.55576 22.63237 22.63481 22.65721 31.43636 31.48477 41.43186 41.49986 41.54391 41.57125 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.427693 -0.403804 -0.238142 -0.299756 -0.087928 -0.724969 -0.358843 -0.429213 -0.187591 -0.364249 0.177375 0.223451 -0.749801 0.240693 0.234158 0.226030 0.223246 0.269933 0.229558 0.258147 0.318278 0.345714 0.238472 0.254264 0.215066 0.426737 0.390868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.000956 -0.012936 -0.238142 -0.299756 -0.087928 -0.060977 0.116008 0.020062 0.082342 0.123455 0.177375 0.223451 -0.041999 0.00000 -2.44504522e+00 5.07653112e-01 -6.90090533e-01 1.27419540e+02 1.29936613e+00 1.03146950e+02 -1.02223231e+01 3.74526133e+00 8.40503786e+01 -11.5240 -5.0894 0.0006 0.0009 0.0010 8.5036 26.4942 37.4297 70.1498 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 25.4931 37.3869 70.1404 84.0152 99.6882 101.0575 176.8645 202.8270 215.9260 255.7533 271.8212 292.2540 341.2287 358.8612 411.6086 437.9176 459.5350 494.4669 520.0330 553.3010 555.0235 578.6875 626.9882 677.2370 715.7937 774.0771 803.3491 869.0565 927.2255 946.3105 962.9692 999.0000 1001.1358 1025.3488 1050.6659 1075.3063 1090.2756 1112.6270 1143.2676 1147.3365 1195.7742 1214.3143 1225.0871 1256.0501 1276.8959 1286.0116 1329.0890 1334.8364 1362.5806 1372.5885 1390.5924 1394.1438 1444.3788 1453.6555 1460.3609 1462.8715 1473.9493 1583.1989 1605.7747 1623.2195 1662.2595 2451.7393 2955.8418 2974.3969 2994.2009 3000.2760 3008.1988 3047.9725 3073.1009 3076.6954 3087.6013 3133.4558 3375.8233 3518.3872 3521.3752 4.8322 6.9998 8.5289 4.3435 4.1212 1.0398 3.2071 4.3936 3.1577 3.2473 2.4606 2.7718 3.4011 3.4948 2.5486 1.7553 4.0727 2.5208 3.4890 4.0201 3.7488 3.8538 1.4332 3.0047 4.1338 2.5728 2.3377 2.1590 2.8408 1.9586 1.8555 2.2082 1.9399 1.6418 2.1485 2.0104 2.1332 1.6081 4.0113 1.3765 1.2045 1.3695 1.1869 1.3918 1.2856 1.6721 1.3655 1.3216 1.4365 1.2308 2.0401 2.8944 1.1183 1.0503 1.0985 1.0854 1.0833 6.4792 1.3668 1.2178 2.6364 1.0798 1.0818 1.0649 1.0640 1.0367 1.0634 1.1000 1.0973 1.0992 1.0962 1.1013 1.0509 1.0900 1.0645 0.0019 0.0058 0.0247 0.0181 0.0241 0.0063 0.0591 0.1065 0.0867 0.1251 0.1071 0.1395 0.2333 0.2652 0.2544 0.1983 0.5067 0.3631 0.5559 0.7251 0.6804 0.7604 0.3320 0.8119 1.2479 0.9083 0.8889 0.9607 1.4390 1.0334 1.0138 1.2985 1.1456 1.0170 1.3974 1.3696 1.4940 1.1729 3.0891 1.0676 1.0147 1.1898 1.0495 1.2937 1.2350 1.6293 1.4211 1.3874 1.5714 1.3662 2.3244 3.3145 1.3745 1.3077 1.3803 1.3685 1.3866 9.5685 2.0764 1.8905 4.2920 3.8242 5.5687 5.5511 5.6200 5.4980 5.6697 6.0208 6.1056 6.1303 6.1573 6.3708 7.0562 7.9498 7.7768 1.0705 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