Gaussian 09 GINC-KIMIK2107 CBGUSER 000156132 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27240.inp" -scrdir="/scratch/" chk=000156132.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156132 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 5 8 4 8 5 6 7 15 16 17 18 19 20 21 22 9 10 11 12 23 13 24 14 25 14 26 1.3394 1.4221 1.3547 1.476 1.2961 1.5234 1.5248 1.5316 1.0958 1.0945 1.0953 1.096 1.096 1.0961 1.0954 1.0958 1.4697 1.4008 1.4007 1.3948 1.0871 1.395 1.0868 1.3948 1.086 1.3949 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 104.5075 103.682 104.182 109.4892 108.2377 112.1689 111.9037 110.5813 103.9783 108.0394 109.7671 113.1642 113.1668 108.5155 111.1796 111.2031 111.0884 108.0457 108.1307 107.0228 111.4147 111.101 111.0106 107.9257 107.1501 108.0671 119.2072 114.6957 126.0966 120.4066 120.4307 119.1626 120.418 120.9503 118.6317 120.4198 121.6209 117.9592 120.0047 120.0348 119.9604 119.9944 120.0458 119.9597 120.0186 119.9811 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 5 5 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 3 3 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 8 8 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 3 9 5 6 7 2 9 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 18.5266 -101.9641 139.8761 -10.1632 169.5996 15.091 135.2425 -104.1442 -3.7818 176.485 -20.9069 96.0686 -139.9591 -139.2372 -22.2617 101.7106 95.8059 -147.2186 -23.2463 -177.8221 -57.3811 61.7069 -62.6813 57.7597 176.8476 63.0011 -176.5579 -57.47 58.9195 179.298 -60.4167 -55.3181 65.0604 -174.6542 178.8504 -60.771 59.5143 -179.7474 0.1748 -0.0037 179.9186 179.922 -0.0555 -0.0013 -179.9788 -179.9218 0.0604 0.0014 179.9836 0.0078 -179.984 179.9858 -0.0059 -0.008 179.9766 -179.9909 -0.0063 -179.9327 -0.0144 0.0591 179.9774 179.9329 0.0145 -0.0517 -179.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5384 LenP2D= 18437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.21D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00368 0.00435 0.01082 0.01802 0.01968 0.02103 0.02114 0.02140 0.02146 0.02156 0.02157 0.02157 0.02180 0.02557 0.04167 0.04835 0.05511 0.05554 0.05611 0.05654 0.05712 0.06076 0.08570 0.11029 0.11823 0.13738 0.15481 0.15801 0.16000 0.16000 0.16001 0.16001 0.16002 0.16012 0.16080 0.16260 0.18550 0.21902 0.22024 0.23215 0.23513 0.25004 0.25024 0.25760 0.29172 0.29789 0.30410 0.32638 0.34094 0.34131 0.34139 0.34161 0.34206 0.34210 0.34265 0.34930 0.35084 0.35173 0.35282 0.35349 0.36357 0.41518 0.42141 0.42184 0.45662 0.45976 0.46495 0.46754 0.48428 0.54815 0.70024 RFO step: Lambda=-9.97073035D-08. 1 2 0.00082603 0.00000062 0.00000388 0.00000386 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 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66206 2.83011 2.69024 2.85418 2.46993 2.97948 2.91924 2.91956 2.08449 2.08432 2.09027 2.08725 2.08539 2.08721 2.09024 2.08542 2.78288 2.68546 2.68285 2.66057 2.06734 2.66547 2.06607 2.66043 2.06657 2.65615 2.06651 1.83552 1.88914 1.81629 1.89910 1.89796 1.95385 1.95359 1.93774 1.83450 1.87368 1.87346 1.97419 1.97485 1.92522 1.93099 1.93611 1.92046 1.89559 1.89377 1.88574 1.93574 1.93075 1.92060 1.89596 1.88576 1.89387 2.04930 2.01950 2.21439 2.08240 2.10864 2.09214 2.10110 2.07151 2.11058 2.10026 2.08146 2.10146 2.06248 2.12570 2.09501 2.06265 2.12492 2.09562 2.06657 2.06887 2.14774 0.00532 -2.10108 2.11238 -0.00234 3.13986 0.00517 2.09080 -2.07962 -0.00198 3.13893 -0.00634 2.03250 -2.04527 -2.05439 -0.01554 2.18987 2.04023 -2.20411 0.00130 3.13435 -1.04385 1.04188 -1.15112 0.95387 3.03960 1.04615 -3.13205 -1.04632 1.04578 -3.13237 -1.03984 -0.95111 1.15392 -3.03673 3.13466 -1.04349 1.04905 3.12921 -0.01199 -0.01171 3.13028 -3.14129 -0.00010 -0.00009 3.14110 3.14150 -0.00026 0.00031 -3.14146 -0.00018 3.14117 -3.14136 -0.00001 -0.00025 3.14128 3.14151 -0.00014 -3.14146 0.00024 0.00037 -3.14111 -3.14151 -0.00002 0.00014 -3.14156 0.00005 0.00008 -0.00003 0.00011 -0.00005 -0.00011 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00015 0.00011 -0.00010 0.00035 -0.00003 -0.00028 -0.00005 -0.00009 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00007 -0.00004 -0.00006 -0.00032 -0.00002 0.00019 -0.00002 0.00020 0.00017 -0.00015 -0.00004 0.00014 -0.00018 0.00006 0.00017 0.00001 -0.00004 -0.00001 -0.00005 -0.00009 -0.00008 0.00007 0.00007 -0.00001 0.00001 -0.00006 0.00008 -0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00003 -0.00005 0.00006 -0.00001 -0.00005 -0.00002 0.00007 -0.00132 -0.00150 -0.00146 0.00049 0.00057 -0.00141 -0.00137 -0.00134 0.00063 0.00055 0.00165 0.00164 0.00169 0.00197 0.00196 0.00201 0.00157 0.00156 0.00161 -0.00073 -0.00062 -0.00076 -0.00089 -0.00078 -0.00091 -0.00062 -0.00051 -0.00064 -0.00014 -0.00016 -0.00015 -0.00004 -0.00006 -0.00005 -0.00043 -0.00045 -0.00044 0.00071 0.00066 0.00079 0.00075 -0.00011 -0.00006 -0.00006 -0.00001 0.00011 0.00003 0.00006 -0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00001 -0.00004 0.00007 0.00004 -0.00002 0.00004 -0.00006 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00004 0.00016 -0.00003 0.00028 -0.00002 -0.00022 -0.00007 -0.00007 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00024 0.00023 -0.00017 -0.00004 -0.00009 0.00019 -0.00011 -0.00016 -0.00003 -0.00001 0.00022 0.00016 -0.00020 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00004 0.00010 0.00005 -0.00007 -0.00001 -0.00007 -0.00001 0.00009 -0.00002 -0.00007 -0.00001 -0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00033 -0.00048 -0.00023 0.00035 0.00057 -0.00003 -0.00009 -0.00035 -0.00020 -0.00045 0.00022 0.00020 0.00026 0.00034 0.00031 0.00037 0.00040 0.00038 0.00043 -0.00017 -0.00023 -0.00020 -0.00004 -0.00010 -0.00007 0.00006 0.00000 0.00003 -0.00001 0.00008 0.00006 -0.00036 -0.00028 -0.00029 -0.00031 -0.00022 -0.00024 0.00013 0.00020 0.00038 0.00044 0.00012 0.00002 0.00005 -0.00004 -0.00009 -0.00005 -0.00002 0.00002 -0.00001 -0.00005 0.00008 0.00005 -0.00004 0.00003 -0.00009 -0.00001 0.00009 -0.00006 0.00012 -0.00002 -0.00006 0.00009 -0.00014 0.00001 0.00018 0.00027 -0.00012 0.00062 -0.00005 -0.00050 -0.00012 -0.00016 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00013 -0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00029 0.00016 -0.00049 -0.00006 0.00011 0.00017 0.00009 -0.00002 -0.00017 -0.00005 0.00037 -0.00001 -0.00014 0.00019 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 0.00002 0.00012 0.00001 -0.00002 -0.00006 -0.00007 0.00016 -0.00008 -0.00008 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00004 -0.00006 0.00007 -0.00001 -0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00008 -0.00165 -0.00197 -0.00170 0.00084 0.00114 -0.00144 -0.00146 -0.00169 0.00043 0.00009 0.00187 0.00184 0.00195 0.00231 0.00227 0.00238 0.00197 0.00194 0.00205 -0.00090 -0.00084 -0.00095 -0.00094 -0.00089 -0.00099 -0.00056 -0.00051 -0.00062 -0.00016 -0.00009 -0.00009 -0.00040 -0.00033 -0.00034 -0.00074 -0.00068 -0.00068 0.00084 0.00086 0.00117 0.00119 0.00000 -0.00004 -0.00001 -0.00005 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00005 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00007 -0.00002 0.00007 -0.00003 -0.00005 0.00005 -0.00009 0.00000 2.66225 2.83038 2.69012 2.85480 2.46988 2.97897 2.91912 2.91940 2.08445 2.08433 2.09027 2.08726 2.08539 2.08719 2.09025 2.08539 2.78301 2.68545 2.68281 2.66058 2.06733 2.66549 2.06606 2.66040 2.06656 2.65611 2.06649 1.83553 1.88885 1.81645 1.89861 1.89790 1.95395 1.95376 1.93783 1.83447 1.87350 1.87341 1.97456 1.97484 1.92508 1.93117 1.93608 1.92043 1.89555 1.89373 1.88568 1.93576 1.93088 1.92061 1.89593 1.88570 1.89380 2.04947 2.01941 2.21430 2.08237 2.10864 2.09218 2.10109 2.07154 2.11055 2.10024 2.08151 2.10143 2.06242 2.12577 2.09499 2.06261 2.12495 2.09563 2.06653 2.06884 2.14782 0.00367 -2.10305 2.11068 -0.00150 3.14100 0.00373 2.08933 -2.08130 -0.00155 3.13902 -0.00447 2.03434 -2.04332 -2.05208 -0.01327 2.19225 2.04220 -2.20218 0.00335 3.13345 -1.04470 1.04093 -1.15206 0.95298 3.03861 1.04559 -3.13256 -1.04694 1.04563 -3.13246 -1.03993 -0.95151 1.15359 -3.03707 3.13392 -1.04416 1.04836 3.13005 -0.01113 -0.01054 3.13147 -3.14128 -0.00013 -0.00010 3.14105 3.14152 -0.00028 0.00035 -3.14145 -0.00018 3.14118 -3.14132 0.00004 -0.00030 3.14127 3.14150 -0.00011 -3.14139 0.00022 0.00044 -3.14114 -3.14156 0.00002 0.00005 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.003716 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478873e-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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 5 8 4 8 5 6 7 15 16 17 18 19 20 21 22 9 10 11 12 23 13 24 14 25 14 26 1.4087 1.4976 1.4236 1.5104 1.307 1.5767 1.5448 1.545 1.1031 1.103 1.1061 1.1045 1.1035 1.1045 1.1061 1.1036 1.4726 1.4211 1.4197 1.4079 1.094 1.4105 1.0933 1.4078 1.0936 1.4056 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 105.1676 108.2399 104.066 108.8105 108.7451 111.9471 111.9324 111.0242 105.1088 107.3539 107.3414 113.1127 113.1508 110.3068 110.6374 110.9311 110.0342 108.6095 108.5051 108.0449 110.9096 110.6241 110.0425 108.6302 108.0463 108.5105 117.4163 115.7087 126.875 119.3129 120.8164 119.8707 120.3842 118.6887 120.9271 120.3362 119.2588 120.4049 118.1715 121.7934 120.0351 118.181 121.749 120.07 118.406 118.5377 123.0563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 5 5 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 3 3 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 8 8 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 15 16 3 9 5 6 7 2 9 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 0.3047 -120.3829 121.0302 -0.1343 179.9005 0.296 119.7938 -119.1532 -0.1136 179.8472 -0.3633 116.4538 -117.1851 -117.7078 -0.8906 125.4704 116.8965 -126.2864 0.0746 179.585 -59.8083 59.6954 -65.9541 54.6526 174.1563 59.94 -179.4533 -59.9496 59.9189 -179.4714 -59.5782 -54.4947 66.115 -173.9918 179.603 -59.7873 60.1059 179.2906 -0.6867 -0.6708 179.3519 -179.9826 -0.0056 -0.005 179.972 179.995 -0.0149 0.0177 -179.9922 -0.0104 179.9756 -179.9868 -0.0008 -0.0145 179.9821 179.9955 -0.0079 -179.9924 0.0138 0.0213 -179.9724 -179.9951 -0.0014 0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.298114 0.000000 6.459530 2.286664 0.000000 7.752214 2.321573 1.475951 0.000000 7.624055 1.422127 2.366603 1.523365 0.000000 8.774755 3.579816 2.450554 1.524821 2.529571 0.000000 8.412265 3.203980 2.437023 1.531580 2.531232 2.512521 0.000000 5.610557 1.354710 1.296132 2.182515 2.196115 3.387182 3.116604 0.000000 4.140899 2.378819 2.466650 3.629310 3.563738 4.749118 4.428936 1.469659 0.000000 3.638122 3.671742 2.946674 4.365564 4.678799 5.292087 5.074013 2.491230 1.400832 0.000000 3.638002 2.745206 3.707410 4.627101 4.137765 5.813959 5.390360 2.491420 1.400705 2.415901 0.000000 2.368217 4.804689 4.340076 5.745632 5.944817 6.670318 6.412642 3.772267 2.426176 1.394804 2.789652 0.000000 2.367846 4.140175 4.888757 5.946968 5.529276 7.091662 6.665942 3.772572 2.426261 2.789726 1.395004 2.415914 0.000000 1.339356 4.991502 5.142444 6.416110 6.299377 7.458961 7.103953 4.271202 2.801544 2.415911 2.416034 1.394783 1.394870 0.000000 7.958091 2.046576 2.954922 2.198821 1.095829 2.603016 3.438195 2.790312 4.031590 5.126141 4.517593 6.346981 5.866658 6.659966 0.000000 8.339571 2.067169 3.259869 2.197827 1.094497 3.159245 2.604105 3.064439 4.365932 5.542618 4.769412 6.773082 6.156594 7.033245 1.777785 0.000000 9.728054 4.114537 3.411950 2.175210 2.817382 1.095289 2.795668 4.215381 5.641048 6.302837 6.594309 7.683264 7.924310 8.400436 2.783627 3.115822 0.000000 8.551907 3.679500 2.696837 2.176044 2.779661 1.096001 3.474851 3.460367 4.681428 5.198038 5.692886 6.513203 6.914737 7.267692 2.463612 3.597189 1.773305 0.000000 9.034034 4.377393 2.729209 2.174590 3.483773 1.095976 2.750324 3.907401 5.154031 5.434726 6.363915 6.799083 7.562628 7.749583 3.667646 4.094362 1.774239 1.762295 0.000000 7.919018 3.016418 2.694277 2.184708 2.765480 3.475867 1.096068 3.000717 4.120644 4.833821 4.930244 6.075866 6.153031 6.645493 3.825910 2.695579 3.804508 4.329243 3.760913 0.000000 9.401249 3.797561 3.402401 2.180293 2.836400 2.778266 1.095417 4.003044 5.374726 6.119129 6.225826 7.458618 7.546587 8.086052 3.622508 2.547919 2.614108 3.800070 3.106447 1.772113 0.000000 8.648184 4.059503 2.700096 2.179477 3.483857 2.767069 1.095838 3.653172 4.832210 5.192275 5.950646 6.514098 7.133471 7.375372 4.309320 3.681811 3.158897 3.762599 2.551219 1.763684 1.773517 0.000000 4.505358 4.056681 2.665547 4.139001 4.792207 4.875712 4.786451 2.724449 2.170337 1.087063 3.410050 2.140159 3.876566 3.391606 5.251329 5.694183 5.936619 4.832281 4.815156 4.706206 5.860526 4.696596 0.000000 4.498003 2.424161 4.032135 4.632285 3.810949 5.856003 5.382013 2.736309 2.177001 3.414083 1.086791 3.875947 2.132781 3.386723 4.143700 4.272526 6.491239 5.756193 6.555052 4.893219 6.070605 6.109599 4.329989 0.000000 2.616360 5.774975 5.003216 6.460967 6.829899 7.271259 7.073595 4.643875 3.409502 2.154362 3.875666 1.086013 3.399809 2.153552 7.227377 7.687159 8.324792 7.108787 7.257716 6.785319 8.149596 7.027445 2.459318 4.961913 0.000000 2.615680 4.772844 5.834066 6.777168 6.178062 7.948704 7.478421 4.644275 3.409552 3.875658 2.154591 3.399714 1.085933 2.153556 6.465461 6.702065 8.717320 7.753838 8.495525 6.907879 8.292361 8.025993 4.962474 2.448338 4.296114 0.000000 2.1955538 0.3163441 0.2944768 -9.95156 -9.94230 -9.92464 -9.91669 -9.91612 -9.91515 -9.91514 -9.88617 -9.88480 -1.14170 -1.03798 -0.84916 -0.80337 -0.74613 -0.69841 -0.69472 -0.64687 -0.62975 -0.58270 -0.57373 -0.53022 -0.52393 -0.49774 -0.46243 -0.45660 -0.44530 -0.42054 -0.41533 -0.40876 -0.39843 -0.38926 -0.37508 -0.36365 -0.35776 -0.35576 -0.34897 -0.33712 -0.31803 -0.31294 -0.30998 -0.30499 -0.29207 -0.24339 -0.23469 -0.23094 -0.20814 -0.07017 -0.04721 0.01815 0.05898 0.07588 0.08170 0.10959 0.11119 0.11788 0.12130 0.12393 0.13036 0.14516 0.14897 0.15770 0.15879 0.16766 0.17520 0.18433 0.18581 0.19460 0.20035 0.21493 0.22467 0.23831 0.25062 0.25874 0.27141 0.27843 0.29307 0.29382 0.30109 0.30885 0.31671 0.32211 0.32525 0.33951 0.34101 0.34545 0.35859 0.36760 0.36935 0.38064 0.38543 0.38763 0.40023 0.40249 0.42448 0.42978 0.44183 0.44938 0.47147 0.47833 0.48986 0.50330 0.51978 0.53489 0.56197 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164 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|V|V|V|V|V|V -24.28791 -18.80401 -13.98541 -9.99405 -9.98698 -9.95156 -9.94230 -9.92464 -9.91669 -9.91612 -9.91515 -9.91514 -9.88617 -9.88480 -1.14170 -1.03798 -0.84916 -0.80337 -0.74613 -0.69841 -0.69472 -0.64687 -0.62975 -0.58270 -0.57373 -0.53022 -0.52393 -0.49774 -0.46243 -0.45660 -0.44530 -0.42054 -0.41533 -0.40876 -0.39843 -0.38926 -0.37508 -0.36365 -0.35776 -0.35576 -0.34897 -0.33712 -0.31803 -0.31294 -0.30998 -0.30499 -0.29207 -0.24339 -0.23469 -0.23094 -0.20814 -0.07017 -0.04721 0.01815 0.05898 0.07588 0.08170 0.10959 0.11119 0.11788 0.12130 0.12393 0.13036 0.14516 0.14897 0.15770 0.15879 0.16766 0.17520 0.18433 0.18581 0.19460 0.20035 0.21493 0.22467 0.23831 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4.859661 4.813763 4.796184 2.686880 2.170004 1.093988 3.440890 2.182254 3.933641 3.419436 5.560528 5.558858 5.889881 4.793896 4.674760 4.765272 5.875021 4.654535 0.000000 4.592481 2.438117 4.033227 4.735881 3.919459 5.752585 5.753556 2.726267 2.174437 3.444489 1.093315 3.933534 2.178494 3.415435 4.313059 4.324493 6.471671 5.439670 6.428887 5.440993 6.473831 6.428356 4.334216 0.000000 2.641578 5.895045 5.053988 6.559221 7.005525 7.260365 7.244365 4.686191 3.457045 2.191007 3.933544 1.093583 3.453038 2.172360 7.652086 7.652124 8.344497 7.069974 7.155225 7.043393 8.330348 7.136691 2.546343 5.026832 0.000000 2.642583 4.885661 5.905860 6.952818 6.383216 7.909480 7.906418 4.704649 3.457039 3.933112 2.192864 3.453611 1.093547 2.170666 6.793271 6.802115 8.759673 7.518165 8.403055 7.512769 8.757989 8.398330 5.026968 2.539300 4.338453 0.000000 2.0776284 0.3058998 0.2836865 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5364 LenP2D= 18283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.87D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -655.098300681380 -655.134800947021 -0.036500265641 -655.270033000209 -0.135232053188 -654.776242449539 0.493790550670 -655.288293815206 -0.512051365666 -655.343832530070 -0.055538714864 -655.344182549534 -0.000350019464 -655.344264220661 -0.000081671128 -655.344273602720 -0.000009382059 -655.344222633447 0.000050969273 -655.344222434436 0.000000199011 -655.344222827406 -0.000000392970 -655.344222868602 -0.000000041196 -655.344222894808 -0.000000026206 -655.344222895814 -0.000000001007 -655.344222895835 -0.000000000020 -655.344222895863 -0.000000000028 -655.344222896 17 6.531980478645e+02 -3.254198133310e+03 1.084295359250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03041846e+00 4.20505080e-01 -4.47260730e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.049204372 -0.003252822 0.000581145 0.017824446 0.041495865 0.006390702 0.004595743 -0.011432938 0.000907203 -0.028443397 -0.018318412 -0.002051692 -0.036106396 0.017755091 -0.004949363 -0.004128569 -0.002283722 -0.004180055 -0.001836291 -0.001324064 0.006330461 0.051293594 -0.029311853 0.000271103 -0.013511369 0.000350748 0.000311517 0.000946767 -0.010379791 0.000106895 0.003020872 0.010376041 0.000160782 0.004852065 -0.012629394 -0.000259661 0.008374826 0.010293777 0.000371643 -0.042809577 0.004096079 -0.000516375 -0.002661652 0.000258521 -0.007768706 -0.001398034 0.003766867 0.003314798 -0.006720383 0.003105324 0.000352354 0.002923845 0.001195886 -0.005081305 -0.000144283 -0.004497287 0.002560777 0.004354776 0.003354884 0.003603433 -0.006626591 0.002800478 -0.000047851 0.000149784 -0.005229437 -0.000359242 -0.005903990 -0.001673157 -0.000024679 -0.005583672 0.001977285 -0.000113416 0.003814687 -0.004935967 -0.000063861 0.004518427 0.004441999 0.000153390 0.051293594 0.013462345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.360912087938 -655.360963022253 -0.000050934314 -655.360960473398 0.000002548855 -655.360963731836 -0.000003258438 -655.361054081296 -0.000090349460 -655.361054201906 -0.000000120610 -655.361054249715 -0.000000047808 -655.361054304038 -0.000000054323 -655.361054309842 -0.000000005804 -655.361054310451 -0.000000000609 -655.361054310530 -0.000000000079 -655.361054310539 -0.000000000009 -655.361054311 12 6.521754724376e+02 -3.220005265460e+03 1.067948865251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V V V -24.277471 -18.798669 -13.991471 -9.998018 -9.991890 -9.956265 -9.953873 -9.934060 -9.925153 -9.924629 -9.924544 -9.924228 -9.892216 -9.892202 -1.105823 -0.987946 -0.833826 -0.799601 -0.738820 -0.698387 -0.693585 -0.634924 -0.627908 -0.580705 -0.573051 -0.526274 -0.512078 -0.485491 -0.451562 -0.440240 -0.436571 -0.415654 -0.406084 -0.396017 -0.395529 -0.393146 -0.366428 -0.365677 -0.356824 -0.355751 -0.343389 -0.337395 -0.322432 -0.314018 -0.308060 -0.306605 -0.289234 -0.245954 -0.234858 -0.228180 -0.209639 -0.077088 -0.054228 0.011413 0.033638 0.049870 0.078021 0.093972 0.101802 0.110614 0.110924 0.112299 0.122004 0.135562 0.141851 0.148170 0.151183 0.159475 0.169090 0.175717 0.178740 0.179971 0.195711 0.202487 0.219788 0.221493 0.234540 0.257667 0.259067 0.276577 0.286544 0.293321 0.296043 0.305722 0.306839 0.320793 0.326044 0.328285 0.333999 0.340679 0.346742 0.351875 0.359682 0.374010 0.381552 0.392256 0.393313 0.397312 0.411748 0.419272 0.425525 0.430339 0.459685 0.462425 0.469947 0.496594 0.509553 0.524091 0.552646 0.570351 0.573291 0.611396 0.633799 0.651169 0.658140 0.692199 0.696488 0.749403 0.802391 0.840730 0.845502 0.869625 0.890425 0.895682 0.913415 0.931533 0.944691 0.950256 0.961194 0.969001 1.006049 1.030287 1.051255 1.058172 1.076065 1.103800 1.110175 1.127494 1.142083 1.177270 1.197710 1.237376 1.254832 1.261998 1.280289 1.403859 1.450286 1.473670 1.791935 1.922735 22.258365 22.462031 22.495113 22.553334 22.567627 22.587209 22.629893 22.652240 22.673609 22.679072 22.761616 31.563455 41.540588 52.985111 37.167916 29.116235 22.045984 15.957776 15.953986 15.957678 15.959977 15.953592 15.954558 15.954312 15.954697 15.954797 15.955418 15.956755 3.671364 2.343456 2.153554 1.553283 1.578832 1.629558 1.743988 1.627879 1.341846 1.759326 1.559146 1.536648 1.594202 2.005736 1.817884 1.521310 1.106149 1.321748 1.375377 1.348543 2.077707 1.351892 1.563299 1.094727 1.641536 1.350462 2.183935 1.162450 1.590654 1.256752 2.129054 1.620113 1.798822 1.157925 1.853987 1.941020 1.879890 1.754298 1.403020 1.936809 2.011406 2.462739 1.010221 2.092932 1.779475 1.312472 1.190515 1.498774 1.237100 1.291829 1.270312 1.298511 1.318824 1.086144 1.550252 1.567127 1.271878 1.065633 1.210822 1.019171 1.403712 1.183287 1.972400 1.276278 1.719500 1.381811 1.346706 1.709758 1.391726 2.104030 1.475127 1.308551 2.083574 1.775604 1.358069 1.136965 1.624627 1.912283 1.729818 2.034582 1.509953 2.258000 2.056680 1.520856 2.352789 2.254149 2.271082 2.113255 2.287283 1.446648 2.300679 1.522686 2.236598 2.512853 2.221817 1.812919 2.386254 3.226619 2.112122 2.475870 2.432666 2.082496 2.021635 2.373189 2.427791 2.832484 2.805826 2.975673 3.345823 2.742379 2.933481 2.925870 2.918044 3.177320 3.016634 2.911907 2.814952 3.005891 2.942118 2.521706 2.750209 2.779324 3.000627 2.570529 2.650164 2.931876 2.756936 2.738553 2.816043 2.572144 3.062618 2.941639 2.979941 4.098295 5.362464 6.421266 57.409032 57.408715 57.413152 57.406880 57.401301 57.398908 57.398686 57.377065 57.394489 57.397187 57.382093 80.068112 105.842650 135.435099 6.521754724376D+02 PT1240S 2017-08-30T19:10:55.000+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 F O N C C C C C C C C C C C H H H H H H H H H H H H -0.166011 -0.224988 -0.108023 0.176368 -0.398820 -0.730214 -0.717722 0.100975 0.297276 -0.346964 -0.318492 -0.378851 -0.380160 0.319340 0.229250 0.232609 0.206195 0.226767 0.236378 0.233178 0.208723 0.239466 0.277199 0.272976 0.257382 0.256162 0.00000 -9.95626 -9.95387 -9.93406 -9.92515 -9.92463 -9.92454 -9.92423 -9.89222 -9.89220 -1.10582 -0.98795 -0.83383 -0.79960 -0.73882 -0.69839 -0.69359 -0.63492 -0.62791 -0.58071 -0.57305 -0.52627 -0.51208 -0.48549 -0.45156 -0.44024 -0.43657 -0.41565 -0.40608 -0.39602 -0.39553 -0.39315 -0.36643 -0.36568 -0.35682 -0.35575 -0.34339 -0.33740 -0.32243 -0.31402 -0.30806 -0.30661 -0.28923 -0.24595 -0.23486 -0.22818 -0.20964 -0.07709 -0.05423 0.01141 0.03364 0.04987 0.07802 0.09397 0.10180 0.11061 0.11092 0.11230 0.12200 0.13556 0.14185 0.14817 0.15118 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0.86133 1.02604 0.91656 1.09742 1.42549 1.39310 0.34604 0.49759 0.50774 1.13244 0.85923 0.95407 0.90594 0.99822 1.10450 1.29710 0.22966 0.32784 0.46921 1.15986 0.83018 0.88381 0.81568 0.89245 1.09434 0.90123 -0.03302 0.29647 0.28579 1.17447 0.81392 0.73943 0.49807 0.81245 0.82641 0.89009 -0.01222 0.02831 0.03685 1.17446 0.81404 0.74730 0.65241 0.67927 0.91746 0.97637 0.06330 0.12766 0.22620 1.17426 0.81427 0.72759 0.69417 0.90249 0.92166 0.88212 0.19148 0.23083 0.17390 1.17426 0.81427 0.72762 0.69406 0.90531 0.93062 0.87025 0.19553 0.24817 0.15239 1.17455 0.81379 0.79557 0.31101 0.93663 0.77515 0.79242 -0.04731 0.15304 0.20327 1.17431 0.81390 0.75292 0.46299 0.88876 0.92606 0.80706 -0.09451 -0.25826 0.21658 1.17440 0.81401 0.75548 0.56114 0.92621 0.93705 0.74061 0.07785 0.13339 0.21752 1.17440 0.81403 0.75413 0.55720 0.91679 0.94559 0.74371 0.03235 0.14929 0.22753 1.17434 0.81414 0.75019 0.54240 0.92136 0.92685 0.78486 0.05977 0.13541 0.25195 1.17434 0.81414 0.74975 0.54552 0.92997 0.91780 0.78577 0.08325 0.11148 0.25173 1.17456 0.81398 0.78485 0.31907 0.67591 0.97091 0.82858 0.01389 -0.09816 0.18891 0.51535 0.25438 0.51534 0.25424 0.50962 0.28461 0.51036 0.26207 0.50879 0.25590 0.51039 0.26197 0.50963 0.28457 0.50878 0.25586 0.51016 0.21186 0.51116 0.21456 0.50922 0.23209 0.50934 0.23281 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 F O N C C C C C C C C C C C H H H H H H H H H H H H -0.202299 -0.278215 -0.126795 0.192202 -0.378461 -0.712761 -0.712468 0.091877 0.310177 -0.337662 -0.315004 -0.361273 -0.363757 0.327483 0.230275 0.230423 0.205766 0.227576 0.235314 0.227635 0.205804 0.235364 0.277975 0.274282 0.258694 0.257849 0.00000 -1.22294375e+00 3.04132242e-01 -1.06187118e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1084 0.7730 -0.0270 3.2032 -79.9027 -78.1216 -83.2163 -1.6112 0.1130 -0.7134 0.5108 2.2919 -2.8028 -1.6112 0.1130 -0.7134 -67.1853 -3.6036 -0.6750 29.5545 16.1997 -0.2505 6.5031 1.8207 0.4133 -3.2643 -4177.3714 -542.0448 -269.6463 2.0913 40.3990 -7.6120 13.0902 40.4260 22.6430 -684.9953 -712.0393 -145.9493 -3.8506 9.7624 -7.1770 0 -655.3610543 7.931E-9 4.617E-5 0.3797895,1.7040028,-2.0837922,-1.1979108,0.0840033,-0.5304136 C01 [X(C11H12F1N1O1)] -1.2229437 0.3041322 -0.0106187 @ 0.000052964 -0.000006981 -0.000003270 0.000106377 -0.000013656 -0.000004277 0.000137881 -0.000064267 0.000007128 -0.000087089 0.000208004 0.000010281 -0.000122886 -0.000159730 0.000008549 0.000025528 0.000005305 0.000032635 0.000022867 -0.000008845 -0.000038232 -0.000117954 -0.000008533 -0.000027018 0.000070840 0.000014609 0.000005492 -0.000029086 0.000019068 -0.000005942 -0.000038047 -0.000016743 0.000012492 0.000019761 -0.000011544 -0.000004140 0.000024364 -0.000004195 -0.000002735 -0.000079710 0.000007510 0.000004552 0.000011655 0.000032613 0.000016219 -0.000002812 0.000010311 -0.000007660 -0.000000322 -0.000003209 -0.000009661 -0.000000509 0.000005491 0.000001088 -0.000003414 0.000004398 -0.000007904 -0.000005288 -0.000009135 0.000003352 -0.000001763 -0.000005333 0.000009570 0.000002286 0.000008312 -0.000000570 0.000008284 -0.000004642 -0.000002407 0.000011479 0.000001417 0.000003335 -0.000000791 0.000004833 -0.000005219 -0.000004617 -0.000005058 0.000004344 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000156132 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14946.inp" -scrdir="/scratch/" chk=000156132-Freq.chk nprocshared=8 mem=21GB #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 000156132 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000054 0.024993 0.008445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.392722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.5198561149 164 384 164 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 26 26 26 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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431103 0.000000 6.531792 2.334211 0.000000 7.903995 2.441258 1.510369 0.000000 7.835144 1.497631 2.434057 1.576672 0.000000 8.748575 3.541758 2.484401 1.544796 2.587069 0.000000 8.738537 3.534351 2.483524 1.544965 2.586983 2.546722 0.000000 5.672626 1.423614 1.307029 2.285893 2.320614 3.365676 3.359709 0.000000 4.200091 2.452389 2.487366 3.730843 3.702603 4.701444 4.693600 1.472637 0.000000 3.697803 3.757757 2.959049 4.435705 4.815151 5.251054 5.237492 2.497453 1.421086 0.000000 3.699722 2.818245 3.746324 4.761537 4.295023 5.756351 5.752797 2.515216 1.419704 2.458593 0.000000 2.419369 4.907036 4.365909 5.833979 6.105300 6.625513 6.612117 3.793336 2.454721 1.407911 2.840326 0.000000 2.419081 4.228644 4.938546 6.088938 5.703776 7.037092 7.031827 3.806947 2.455181 2.839917 1.410507 2.473131 0.000000 1.408702 5.056591 5.147849 6.500581 6.439177 7.372328 7.362725 4.263942 2.791390 2.415735 2.416141 1.407837 1.405573 0.000000 8.373459 2.108347 3.185740 2.251229 1.103063 2.620706 3.390477 3.048923 4.342277 5.485725 4.800570 6.737120 6.190798 6.999054 0.000000 8.377832 2.108120 3.191332 2.251634 1.102975 3.385863 2.621077 3.053337 4.346886 5.486848 4.808703 6.738812 6.198064 7.003484 1.810461 0.000000 9.761124 4.138172 3.455399 2.194173 2.889074 1.106122 2.801869 4.249649 5.651857 6.300927 6.610893 7.682057 7.941899 8.372973 2.699200 3.457537 0.000000 8.405333 3.467454 2.740838 2.196698 2.802038 1.104527 3.512499 3.334057 4.517365 5.109110 5.458275 6.405281 6.690625 7.061729 2.540331 3.788625 1.795339 0.000000 8.927088 4.351108 2.725877 2.184541 3.541313 1.103541 2.791648 3.854682 5.056667 5.317508 6.265759 6.669337 7.453656 7.590364 3.705968 4.289246 1.793363 1.786873 0.000000 8.388384 3.453561 2.740291 2.196558 2.800340 3.512283 1.104504 3.323942 4.503940 5.086469 5.451960 6.382818 6.681494 7.045426 3.791107 2.543070 3.817993 4.365195 3.803707 0.000000 9.752581 4.132856 3.454643 2.194140 2.890087 2.800473 1.106106 4.245395 5.645807 6.289590 6.608733 7.670547 7.938088 8.364977 3.466786 2.696487 2.600628 3.817671 3.149945 1.795540 0.000000 8.915032 4.344164 2.723941 2.184808 3.541228 2.793091 1.103557 3.848098 5.047583 5.302019 6.260799 6.653816 7.446776 7.578901 4.293025 3.706623 3.154030 3.804314 2.583521 1.786882 1.793424 0.000000 4.596239 4.094716 2.624646 4.128478 4.859662 4.813764 4.796184 2.686881 2.170004 1.093989 3.440891 2.182253 3.933641 3.419437 5.560528 5.558859 5.889881 4.793896 4.674760 4.765272 5.875021 4.654534 0.000000 4.592482 2.438117 4.033227 4.735881 3.919459 5.752585 5.753556 2.726267 2.174437 3.444490 1.093316 3.933534 2.178494 3.415436 4.313058 4.324493 6.471671 5.439669 6.428886 5.440993 6.473831 6.428356 4.334217 0.000000 2.641579 5.895045 5.053988 6.559220 7.005525 7.260365 7.244365 4.686191 3.457045 2.191007 3.933544 1.093584 3.453038 2.172360 7.652086 7.652124 8.344496 7.069973 7.155224 7.043392 8.330348 7.136690 2.546343 5.026832 0.000000 2.642583 4.885660 5.905860 6.952818 6.383216 7.909480 7.906418 4.704649 3.457039 3.933111 2.192864 3.453610 1.093547 2.170666 6.793271 6.802115 8.759673 7.518164 8.403054 7.512769 8.757989 8.398329 5.026968 2.539300 4.338453 0.000000 C11H12FNO 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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,5,9,14,8,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:26FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s2s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0776281 0.3058998 0.2836865 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5364 LenP2D= 18283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.87D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -655.134302593902 -655.214547380389 -0.080244786486 -655.281675853912 -0.067128473523 -654.783607985672 0.498067868240 -655.304967001999 -0.521359016327 -655.359903240705 -0.054936238706 -655.360792190270 -0.000888949565 -655.361036381365 -0.000244191095 -655.361067884202 -0.000031502837 -655.361071971642 -0.000004087440 -655.361071407342 0.000000564300 -655.361072188472 -0.000000781131 -655.361072200135 -0.000000011662 -655.361072222402 -0.000000022268 -655.361072223436 -0.000000001033 -655.361072223475 -0.000000000039 -655.361072223490 -0.000000000015 -655.361072223 17 6.521754235727e+02 -3.220005167960e+03 1.067948816049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 2818572288 MDV= 2726933216 LenX= 2726933216 LenY= 2726905879 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.86D+02 1.25D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.26D+02 3.87D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 8.62D-01 1.04D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 3.18D-04 1.89D-03. 54 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 4.66D-08 2.53D-05. 9 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 4.94D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.13D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.748 -3.406 121.750 0.026 0.029 74.217 338.883 -20.794 261.230 0.196 -0.195 111.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.200S 2017-08-30T19:12:55.000+02:00 -24.27747 -18.79868 -13.99147 -9.99802 -9.99189 -9.95627 -9.95388 -9.93406 -9.92515 -9.92463 -9.92454 -9.92422 -9.89222 -9.89220 -1.10582 -0.98795 -0.83383 -0.79960 -0.73882 -0.69839 -0.69359 -0.63493 -0.62791 -0.58071 -0.57305 -0.52627 -0.51208 -0.48549 -0.45156 -0.44024 -0.43658 -0.41565 -0.40608 -0.39602 -0.39553 -0.39314 -0.36643 -0.36568 -0.35682 -0.35575 -0.34339 -0.33739 -0.32243 -0.31402 -0.30806 -0.30661 -0.28924 -0.24595 -0.23486 -0.22818 -0.20964 -0.07709 -0.05422 0.01141 0.03362 0.04987 0.07803 0.09397 0.10180 0.11061 0.11093 0.11230 0.12200 0.13556 0.14185 0.14817 0.15118 0.15947 0.16909 0.17572 0.17874 0.17998 0.19571 0.20249 0.21978 0.22149 0.23455 0.25769 0.25907 0.27658 0.28655 0.29334 0.29604 0.30573 0.30683 0.32081 0.32603 0.32828 0.33400 0.34067 0.34678 0.35188 0.35968 0.37401 0.38159 0.39225 0.39330 0.39731 0.41175 0.41926 0.42552 0.43033 0.45968 0.46243 0.46995 0.49657 0.50954 0.52409 0.55266 0.57038 0.57328 0.61138 0.63380 0.65115 0.65814 0.69221 0.69647 0.74937 0.80238 0.84072 0.84549 0.86962 0.89041 0.89568 0.91340 0.93153 0.94468 0.95026 0.96120 0.96900 1.00606 1.03024 1.05125 1.05817 1.07606 1.10380 1.11018 1.12750 1.14208 1.17731 1.19773 1.23737 1.25484 1.26200 1.28032 1.40387 1.45026 1.47368 1.79193 1.92274 22.25837 22.46203 22.49511 22.55333 22.56763 22.58721 22.62989 22.65224 22.67361 22.67907 22.76162 31.56345 41.54058 52.98511 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 F O N C C C C C C C C C C C H H H H H H H H H H H H -0.202299 -0.278184 -0.126798 0.192401 -0.378645 -0.712832 -0.712563 0.091778 0.310313 -0.337708 -0.315068 -0.361232 -0.363793 0.327475 0.230331 0.230471 0.205780 0.227585 0.235325 0.227658 0.205829 0.235382 0.277956 0.274316 0.258677 0.257845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O N C C C C C C C C C C C -0.202299 -0.278184 -0.126798 0.192401 0.082157 -0.044142 -0.043695 0.091778 0.310313 -0.059752 -0.040752 -0.102554 -0.105948 0.327475 0.00000 1.22384873e+00 3.00374150e-01 -3.42924231e-03 1.97747939e+02 -3.40568586e+00 1.21749987e+02 2.56102293e-02 2.88281498e-02 7.42174394e+01 -3.1492 0.0008 0.0010 0.0011 8.5781 10.3054 28.9378 57.6310 71.9946 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 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 28.8490 57.5316 71.9759 107.0322 153.7821 216.4852 249.9952 254.3620 289.9450 326.4025 335.9692 343.1450 391.5411 412.9947 451.7179 478.0134 514.7495 572.4632 608.0622 627.8914 652.0939 730.1727 785.1199 796.6472 825.0027 840.6816 847.4226 862.0714 918.3794 921.7233 946.9073 966.6151 968.4254 979.4870 997.6009 1011.0982 1016.9810 1103.5176 1148.0246 1155.1701 1170.8657 1194.8214 1209.7562 1242.5675 1284.7922 1290.8860 1324.0227 1374.8441 1380.6580 1393.5229 1410.5189 1453.6527 1465.4566 1470.8797 1476.4807 1488.4066 1491.1849 1590.5777 1608.4031 1624.1950 2981.2180 2984.5159 3021.2588 3077.2663 3082.6070 3087.2218 3097.1413 3098.7769 3161.9150 3166.1967 3180.5907 3185.8515 3.0894 4.1532 5.4112 5.0618 5.1051 1.0699 2.9402 1.2138 4.5958 5.0640 2.5692 2.9039 3.8818 2.9764 3.6873 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