Gaussian 09 GINC-KIMIK2074 CBGUSER 000291938 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19315.inp" -scrdir="/scratch/" chk=000291938.chk nprocshared=4 mem=3GB #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 000291938 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 13 14 14 14 6 8 8 4 7 8 5 15 16 6 17 18 19 20 9 10 12 21 13 22 12 13 14 23 24 25 26 27 1.4498 1.3818 1.2119 1.4918 1.4457 1.4067 1.5311 1.1148 1.1146 1.5201 1.1109 1.1067 1.1066 1.1048 1.4056 1.4083 1.3968 1.0868 1.3921 1.0938 1.4016 1.4061 1.4938 1.0889 1.0898 1.1002 1.0973 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 3 3 9 1 1 2 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 11 11 11 25 25 26 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 2 3 3 12 21 21 13 22 22 13 14 14 11 23 23 11 24 24 25 26 27 26 27 27 121.9187 117.2118 121.9914 120.7965 110.382 109.1241 109.0851 110.4731 110.2625 107.4496 108.6165 110.4401 110.5331 110.1806 111.252 105.8119 110.692 101.767 106.6015 113.6232 113.1514 110.1963 119.5983 120.3357 120.0638 115.5639 118.8871 125.5391 119.6142 121.1473 119.2305 119.6342 120.3223 120.0283 119.1491 120.9104 119.9383 120.7483 119.2421 120.0079 120.7822 119.3916 119.8261 110.9592 112.8204 111.506 107.025 107.1921 107.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 9 9 7 7 21 21 7 7 22 22 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 8 8 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 5 19 20 2 3 5 15 16 5 15 16 9 10 9 10 1 2 1 2 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 25 26 27 25 26 27 -34.5096 -155.5891 88.9374 -177.0475 4.035 -155.6019 82.8135 -34.3038 24.1982 -97.3863 145.4963 -34.9966 144.4568 145.2007 -35.3459 1.2653 -177.5346 -178.9416 2.2585 -52.4217 68.5111 -174.7385 68.3604 -170.7068 -53.9564 -173.0177 -52.0849 64.6655 57.8979 171.6721 -61.6843 -63.1946 50.5795 177.2232 179.7772 -66.4487 60.195 178.4431 -2.5919 -1.0117 177.9533 -178.8607 2.5574 0.5901 -177.9919 0.6125 -179.8677 -178.3725 1.1473 0.2383 -179.6299 178.8244 -1.0438 0.2054 -179.3107 179.67 0.1539 -0.6352 179.2324 179.8949 -0.2375 -113.423 6.6656 127.1616 66.0374 -173.874 -53.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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= 6105 NPrTT= 31209 LenC2= 5645 LenP2D= 19281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.34D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00648 0.00728 0.00872 0.01053 0.01400 0.01554 0.01884 0.02017 0.02063 0.02078 0.02098 0.02103 0.02107 0.02148 0.03246 0.03512 0.04818 0.05289 0.05400 0.05667 0.06411 0.07166 0.07242 0.07598 0.08221 0.09188 0.11079 0.12175 0.12589 0.15504 0.15727 0.16000 0.16004 0.16010 0.16041 0.16043 0.19412 0.20157 0.21951 0.22621 0.23194 0.24754 0.24954 0.25090 0.25454 0.28601 0.30247 0.32066 0.32157 0.32396 0.32609 0.32976 0.32993 0.33157 0.33302 0.33711 0.33871 0.34211 0.34305 0.34853 0.34985 0.35299 0.38302 0.38873 0.40760 0.41308 0.42326 0.44756 0.45389 0.46109 0.46563 0.50353 0.59253 0.88830 RFO step: Lambda=-3.42708113D-08. 1 2 0.00052512 0.00000015 0.00000164 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.80397 2.67162 2.36343 2.82132 2.73871 2.66082 2.89665 2.09749 2.08583 2.88359 2.08811 2.08859 2.08079 2.09361 2.68369 2.68674 2.66828 2.06746 2.66115 2.06015 2.67331 2.68204 2.86959 2.07256 2.07333 2.09160 2.08580 2.09001 2.11964 2.02950 2.13924 2.11274 1.94548 1.92012 1.87935 1.90942 1.93026 1.87786 1.88815 1.93141 1.91074 1.91657 1.93055 1.88671 1.91216 1.82375 1.89549 1.97627 1.94523 1.90574 2.07914 2.13695 2.06653 2.04151 2.05715 2.18436 2.10613 2.10925 2.06765 2.09542 2.09062 2.09690 2.04684 2.12279 2.11350 2.12009 2.07628 2.08678 2.13134 2.06957 2.08227 1.94129 1.94683 1.94496 1.87773 1.86744 1.88198 -0.66600 -2.78857 1.46237 -3.02523 0.13438 -2.78311 1.37873 -0.66302 0.42071 -1.70063 2.54080 -0.43826 2.66702 2.64212 -0.53579 -0.00380 -3.12574 -3.08026 0.08098 -0.92211 1.17821 -3.02717 1.20543 -2.97743 -0.89962 -3.01234 -0.91202 1.16579 1.03500 3.06310 -1.06329 -1.07457 0.95353 3.11033 3.12766 -1.12742 1.02938 3.10575 -0.05520 -0.00100 3.12124 -3.10720 0.05802 -0.00168 -3.11964 0.00341 3.13691 -3.11928 0.01423 0.00208 3.14076 3.11996 -0.02455 -0.00298 -3.13644 3.12851 -0.00494 0.00025 -3.13841 -3.13130 0.01322 -1.97167 0.12485 2.22930 1.15944 -3.02722 -0.92278 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 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 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00010 0.00006 -0.00002 -0.00004 -0.00006 0.00002 0.00001 0.00004 0.00009 -0.00002 -0.00002 0.00003 0.00001 -0.00007 -0.00008 -0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00006 -0.00012 -0.00015 0.00007 -0.00003 -0.00012 0.00022 0.00001 -0.00011 0.00002 0.00010 0.00004 -0.00017 0.00012 0.00016 0.00006 -0.00001 -0.00007 -0.00008 -0.00003 -0.00005 -0.00003 0.00007 0.00006 0.00002 -0.00008 -0.00002 -0.00015 0.00017 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00059 0.00057 0.00058 -0.00072 -0.00075 0.00025 0.00045 0.00041 0.00022 0.00041 0.00038 -0.00091 -0.00116 -0.00087 -0.00111 0.00029 0.00026 0.00025 0.00022 -0.00023 -0.00024 -0.00002 -0.00032 -0.00032 -0.00010 -0.00024 -0.00025 -0.00003 -0.00005 0.00008 -0.00008 -0.00003 0.00010 -0.00006 -0.00010 0.00003 -0.00013 -0.00011 0.00003 0.00013 0.00027 0.00006 0.00012 -0.00019 -0.00012 0.00000 0.00001 -0.00012 -0.00011 0.00012 0.00007 0.00005 0.00000 -0.00008 -0.00009 -0.00002 -0.00003 0.00002 0.00007 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00005 0.00007 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00009 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00008 0.00002 0.00007 0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00005 -0.00006 0.00005 0.00003 -0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00007 0.00005 -0.00008 0.00000 0.00008 -0.00005 0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00004 0.00002 0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00009 -0.00010 -0.00021 -0.00002 -0.00010 -0.00005 -0.00024 -0.00032 -0.00028 0.00011 0.00019 0.00033 0.00041 0.00034 0.00022 0.00011 -0.00001 0.00002 -0.00005 -0.00001 0.00007 0.00000 0.00003 0.00003 -0.00005 -0.00001 0.00012 0.00010 0.00011 0.00013 0.00011 0.00012 0.00015 0.00014 0.00014 0.00002 0.00007 -0.00005 0.00000 -0.00003 -0.00003 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00009 -0.00007 0.00001 0.00002 0.00009 0.00009 0.00064 0.00062 0.00062 0.00056 0.00054 0.00054 -0.00003 -0.00010 0.00005 0.00001 -0.00003 -0.00015 0.00004 0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00008 -0.00007 0.00002 -0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00003 0.00009 -0.00005 -0.00015 0.00008 -0.00001 -0.00006 0.00018 -0.00004 -0.00017 0.00007 0.00013 -0.00001 -0.00012 0.00011 0.00017 0.00004 0.00003 -0.00008 -0.00015 0.00002 -0.00013 -0.00003 0.00016 0.00000 0.00004 -0.00004 -0.00007 -0.00011 0.00018 -0.00007 0.00002 0.00005 0.00010 -0.00006 -0.00003 -0.00005 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00056 0.00055 0.00049 -0.00082 -0.00096 0.00024 0.00035 0.00036 -0.00003 0.00009 0.00010 -0.00080 -0.00097 -0.00054 -0.00071 0.00064 0.00049 0.00036 0.00021 -0.00021 -0.00029 -0.00003 -0.00025 -0.00033 -0.00007 -0.00022 -0.00030 -0.00004 0.00008 0.00019 0.00003 0.00010 0.00021 0.00005 0.00006 0.00017 0.00001 -0.00008 0.00010 0.00009 0.00026 0.00003 0.00010 -0.00015 -0.00008 0.00004 0.00002 -0.00013 -0.00015 0.00009 0.00003 0.00002 -0.00004 -0.00010 -0.00008 -0.00011 -0.00009 0.00004 0.00009 0.00005 0.00010 0.00062 0.00060 0.00063 0.00061 0.00059 0.00062 2.80394 2.67152 2.36348 2.82133 2.73869 2.66067 2.89669 2.09750 2.08584 2.88364 2.08808 2.08859 2.08080 2.09361 2.68362 2.68666 2.66821 2.06747 2.66113 2.06017 2.67333 2.68199 2.86958 2.07253 2.07332 2.09158 2.08578 2.08999 2.11956 2.02947 2.13933 2.11269 1.94534 1.92020 1.87934 1.90937 1.93044 1.87782 1.88798 1.93148 1.91087 1.91656 1.93042 1.88682 1.91233 1.82379 1.89551 1.97619 1.94508 1.90575 2.07901 2.13693 2.06669 2.04151 2.05720 2.18432 2.10606 2.10914 2.06783 2.09535 2.09064 2.09695 2.04694 2.12273 2.11347 2.12004 2.07632 2.08680 2.13129 2.06961 2.08229 1.94122 1.94682 1.94494 1.87775 1.86748 1.88201 -0.66544 -2.78802 1.46286 -3.02605 0.13343 -2.78287 1.37908 -0.66266 0.42069 -1.70054 2.54090 -0.43906 2.66605 2.64159 -0.53650 -0.00316 -3.12525 -3.07989 0.08120 -0.92232 1.17792 -3.02720 1.20519 -2.97776 -0.89969 -3.01256 -0.91232 1.16575 1.03508 3.06329 -1.06326 -1.07447 0.95374 3.11038 3.12772 -1.12725 1.02939 3.10567 -0.05511 -0.00091 3.12150 -3.10717 0.05811 -0.00182 -3.11972 0.00345 3.13694 -3.11941 0.01408 0.00216 3.14079 3.11997 -0.02459 -0.00308 -3.13652 3.12840 -0.00504 0.00029 -3.13832 -3.13125 0.01333 -1.97105 0.12545 2.22992 1.16006 -3.02663 -0.92216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.001943 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.891249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 13 14 14 14 6 8 8 4 7 8 5 15 16 6 17 18 19 20 9 10 12 21 13 22 12 13 14 23 24 25 26 27 1.4838 1.4138 1.2507 1.493 1.4493 1.408 1.5328 1.1099 1.1038 1.5259 1.105 1.1052 1.1011 1.1079 1.4201 1.4218 1.412 1.0941 1.4082 1.0902 1.4147 1.4193 1.5185 1.0968 1.0972 1.1068 1.1038 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 3 3 9 1 1 2 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 11 11 11 25 25 26 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 2 3 3 12 21 21 13 22 22 13 14 14 11 23 23 11 24 24 25 26 27 26 27 27 121.4466 116.2817 122.5694 121.0509 111.4681 110.015 107.6789 109.4019 110.5958 107.5934 108.183 110.6617 109.4774 109.8114 110.6121 108.1005 109.5586 104.4934 108.6034 113.2319 111.4536 109.1906 119.1262 122.4384 118.4037 116.97 117.8662 125.1549 120.6725 120.851 118.4675 120.0589 119.7837 120.1436 117.2754 121.6271 121.0949 121.4722 118.9624 119.5638 122.117 118.5774 119.3054 111.2279 111.545 111.4378 107.586 106.9964 107.8294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 8 6 6 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 9 9 7 7 21 21 7 7 22 22 13 13 14 14 12 12 14 14 12 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 8 8 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 5 19 20 2 3 5 15 16 5 15 16 9 10 9 10 1 2 1 2 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 25 26 27 25 26 -38.1588 -159.7733 83.7877 -173.3331 7.6996 -159.4604 78.9954 -37.9884 24.1051 -97.4391 145.5771 -25.1102 152.8088 151.3825 -30.6984 -0.2175 -179.0918 -176.4857 4.6401 -52.8332 67.5064 -173.4438 69.0663 -170.5941 -51.5443 -172.5945 -52.2549 66.7948 59.3011 175.5027 -60.9218 -61.5684 54.6332 178.2087 179.2019 -64.5965 58.9791 177.9464 -3.1629 -0.0571 178.8337 -178.0296 3.3241 -0.0962 -178.7424 0.1953 179.732 -178.7214 0.8152 0.1189 179.9522 178.7603 -1.4065 -0.1709 -179.7048 179.2506 -0.2833 0.0144 -179.8176 -179.4103 0.7577 -112.9683 7.1534 127.7293 66.4312 -173.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.196274 0.000000 2.401302 2.330090 0.000000 2.865217 3.672178 1.491790 0.000000 2.443374 4.016585 2.482070 1.531094 0.000000 1.449788 3.540180 2.829242 2.478103 1.520117 0.000000 3.732446 2.863044 1.445662 2.507537 3.780065 4.273383 0.000000 1.381849 1.211933 1.406664 2.535275 2.834430 2.475851 2.480115 0.000000 4.809701 4.148741 2.464306 2.925970 4.426432 5.079704 1.405566 3.682265 0.000000 4.322789 2.814161 2.475830 3.731236 4.779301 5.165520 1.408285 2.969746 2.437650 0.000000 6.468307 5.071946 4.253542 5.098978 6.470625 7.079979 2.808072 5.129105 2.432594 2.432793 0.000000 6.080832 5.087565 3.741906 4.282993 5.768592 6.451761 2.422215 4.852449 1.396825 2.801403 1.401601 0.000000 5.700916 4.074352 3.745709 4.862912 6.039629 6.514875 2.420711 4.334936 2.800782 1.392071 1.406104 2.421054 0.000000 7.942612 6.435972 5.747289 6.552962 7.936303 8.573609 4.301826 6.590071 3.804347 3.795376 1.493793 2.519317 2.510987 0.000000 3.345027 4.204357 2.134885 1.114751 2.186522 2.801152 2.960424 3.102794 2.978418 4.325234 5.365582 4.339777 5.345195 6.776585 0.000000 3.845915 4.403478 2.134287 1.114622 2.183734 3.454042 2.619533 3.372212 2.771098 3.771182 4.802017 3.963109 4.712311 6.175676 1.797285 0.000000 2.736160 4.097438 2.814165 2.183227 1.110941 2.170282 3.985923 3.054217 4.804457 4.731494 6.565453 6.046656 5.988269 8.000450 3.106673 2.480461 0.000000 3.409268 5.103248 3.444372 2.181200 1.106681 2.180609 4.643386 3.908681 5.057317 5.736371 7.218462 6.383000 6.928224 8.649990 2.494649 2.560145 1.768880 0.000000 1.995221 4.169683 3.815914 3.472552 2.209887 1.106638 5.256700 3.263871 6.139051 6.023099 8.059563 7.497606 7.399579 9.551380 3.850187 4.342988 2.506028 2.616862 0.000000 2.058547 3.966030 3.203017 2.776398 2.202674 1.104759 4.569639 2.946308 5.166770 5.602898 7.314946 6.551343 6.893128 8.792900 2.644659 3.827974 3.114482 2.569634 1.813641 0.000000 4.884743 4.661853 2.702035 2.658953 4.181114 4.873308 2.176473 3.980720 1.086813 3.429671 3.409674 2.148236 3.887217 4.666326 2.353635 2.536075 4.756058 4.620165 5.959977 4.792344 0.000000 3.975080 2.261884 2.708179 4.064359 4.808282 5.014293 2.176049 2.704716 3.430386 1.093843 3.422623 3.895042 2.158324 4.668444 4.790975 4.243428 4.608646 5.850478 5.727552 5.581331 4.338755 0.000000 6.947882 6.088306 4.612133 4.926519 6.444784 7.184445 3.405868 5.785372 2.150096 3.890299 2.162596 1.088918 3.411098 2.734602 4.803870 4.528419 6.803583 6.927348 8.254859 7.181138 2.459554 4.983891 0.000000 6.352261 4.534199 4.621310 5.810749 6.877276 7.289577 3.406733 5.003790 3.890511 2.148141 2.165409 3.409956 1.089770 2.716150 6.361669 5.668101 6.715386 7.809373 8.100280 7.734333 4.976854 2.474354 4.314249 0.000000 8.277371 6.585428 6.228247 7.182036 8.554920 9.033195 4.804146 6.904330 4.414918 4.172434 2.148881 3.206591 2.868236 1.100225 7.360491 6.940428 8.655665 9.330642 10.007330 9.203958 5.285407 4.938138 3.430637 2.841506 0.000000 8.548524 7.207345 6.259343 6.877898 8.326677 9.043007 4.839675 7.235216 4.042758 4.599362 2.169574 2.649399 3.439296 1.097332 6.974493 6.423892 8.470108 8.935301 10.061200 9.182230 4.712080 5.560774 2.405922 3.785317 1.766807 0.000000 8.392756 6.865237 6.228383 7.021933 8.319258 9.040324 4.811527 7.047480 4.481409 4.121757 2.154851 3.290115 2.792120 1.099149 7.382365 6.546559 8.242555 9.038658 9.962127 9.373745 5.387714 4.865728 3.565003 2.698859 1.770172 1.766090 0.000000 1.8473499 0.3767291 0.3276897 -9.95726 -9.94571 -9.92639 -9.90708 -9.90427 -9.89996 -9.89630 -9.89590 -9.88561 -1.02065 -0.94041 -0.87391 -0.78113 -0.73849 -0.70225 -0.68071 -0.65186 -0.62532 -0.59658 -0.54964 -0.54208 -0.50158 -0.48655 -0.47364 -0.44236 -0.42746 -0.42158 -0.40939 -0.40021 -0.38707 -0.38046 -0.37424 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0.01229 0.00074 0.02933 -0.02605 0.00865 -0.08287 -0.03990 -0.09650 -0.00881 -0.00690 0.00650 -0.00265 0.00375 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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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 1.13234 0.85932 0.95221 0.86120 1.02909 1.12187 1.29738 0.19583 0.30193 0.46908 1.13243 0.85925 0.97101 0.83521 1.27225 1.08149 1.06467 0.41124 0.22756 0.37856 1.15913 0.83112 0.81015 0.73343 0.94941 0.94219 1.20170 0.15228 0.07065 0.45885 1.17433 0.81426 0.73147 0.63714 0.89033 0.79447 0.94340 0.09730 0.09322 0.19176 1.17422 0.81424 0.72185 0.63791 0.86731 0.91470 0.90759 0.07325 0.17044 0.15983 1.17438 0.81420 0.74876 0.60398 0.89486 0.75087 0.95558 0.13923 0.06337 0.16723 1.17437 0.81409 0.76271 0.31638 0.79546 0.93494 0.84995 -0.10835 -0.07259 0.08811 1.17439 0.81431 0.79455 0.12762 0.82022 0.88756 0.80809 0.08449 0.09970 0.14979 1.17431 0.81406 0.75060 0.51988 0.93215 0.90058 0.81216 0.04847 0.17538 0.22001 1.17435 0.81402 0.75429 0.53389 0.93701 0.90400 0.79037 0.06008 0.14813 0.21423 1.17437 0.81404 0.75947 0.35868 0.90980 0.88497 0.80175 -0.12766 -0.15500 0.10041 1.17436 0.81402 0.75072 0.54460 0.92435 0.89568 0.80995 0.13975 0.16937 0.22797 1.17436 0.81402 0.75103 0.55119 0.92916 0.89594 0.80633 0.07655 0.15761 0.21949 1.17416 0.81430 0.72444 0.72242 0.88418 0.93595 0.93005 0.14655 0.25515 0.23501 0.51265 0.27219 0.50929 0.24188 0.50780 0.25291 0.50807 0.27049 0.51363 0.25171 0.51543 0.27180 0.52109 0.24230 0.50879 0.21308 0.52013 0.24406 0.51878 0.24378 0.51010 0.25532 0.51426 0.26173 0.51122 0.25999 0.1642 -5.5497 0.8014 5.6097 -68.4938 -86.1390 -82.0971 -13.1674 1.3428 4.4655 10.4162 -7.2290 -3.1872 -13.1674 1.3428 4.4655 8.7004 -12.7551 -1.5289 -14.3829 -25.1153 3.5967 9.2237 4.0225 2.4251 -4.8043 -3260.5787 -723.8200 -198.9231 -66.1369 5.9820 -18.5649 1.9627 -14.7882 -18.1512 -712.1428 -618.6984 -140.4928 15.3164 7.9714 4.9357 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 0 178.12319999999994 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273039 0.000000 2.417063 2.361085 0.000000 2.872566 3.714476 1.492976 0.000000 2.458877 4.100975 2.500737 1.532843 0.000000 1.483796 3.638438 2.851058 2.477472 1.525932 0.000000 3.759433 2.885476 1.449265 2.499094 3.802871 4.292577 0.000000 1.413759 1.250676 1.408047 2.544577 2.873992 2.527677 2.487586 0.000000 4.845030 4.227428 2.474017 2.858724 4.371914 5.061933 1.420148 3.720196 0.000000 4.403079 2.819910 2.516398 3.787237 4.901784 5.262930 1.421762 3.006407 2.441134 0.000000 6.578351 5.174596 4.323408 5.129612 6.543795 7.158488 2.875063 5.219812 2.465902 2.474384 0.000000 6.144587 5.185259 3.774861 4.245427 5.747321 6.459647 2.460976 4.914234 1.411992 2.816985 1.414654 0.000000 5.798455 4.121026 3.794408 4.906964 6.150778 6.610586 2.451571 4.395305 2.802827 1.408218 1.419274 2.419873 0.000000 8.080929 6.566038 5.841927 6.605467 8.032873 8.674999 4.393509 6.708224 3.863620 3.864015 1.518524 2.561275 2.558591 0.000000 3.365445 4.249469 2.143664 1.109941 2.170700 2.786898 2.929501 3.120504 2.907473 4.324569 5.344389 4.275191 5.326289 6.770106 0.000000 3.833789 4.415843 2.109069 1.103773 2.181343 3.447768 2.596304 3.355736 2.650887 3.827072 4.814951 3.885793 4.753977 6.214594 1.786308 0.000000 2.719923 4.176031 2.827872 2.183086 1.104978 2.166191 4.034851 3.080186 4.763455 4.913751 6.691250 6.054772 6.167391 8.158252 3.090537 2.483832 0.000000 3.425510 5.179008 3.447356 2.168164 1.105236 2.176569 4.639291 3.939255 4.952010 5.837103 7.245080 6.303509 7.009162 8.695252 2.445033 2.558778 1.789239 0.000000 2.057151 4.321989 3.856861 3.468330 2.206000 1.101107 5.306088 3.352445 6.128619 6.181856 8.179326 7.521330 7.558398 9.697682 3.814032 4.336755 2.517541 2.591399 0.000000 2.116111 4.048423 3.197691 2.744081 2.189186 1.107893 4.536000 2.985415 5.107918 5.621402 7.315391 6.501411 6.902141 8.808101 2.594947 3.789072 3.098837 2.533261 1.800517 0.000000 4.908405 4.764744 2.707061 2.534126 4.047263 4.812535 2.192551 4.024768 1.094051 3.443433 3.441058 2.159479 3.896345 4.720036 2.253768 2.322099 4.618719 4.415888 5.881990 4.713428 0.000000 4.076268 2.210388 2.755326 4.158706 4.996547 5.162746 2.179392 2.737743 3.432559 1.090186 3.456174 3.906984 2.171051 4.729055 4.818953 4.344178 4.873452 6.028089 5.960356 5.641839 4.353386 0.000000 7.003251 6.202748 4.640055 4.859892 6.376663 7.161504 3.445682 5.849711 2.167108 3.913613 2.176034 1.096750 3.420574 2.772889 4.717162 4.411486 6.758566 6.784864 8.233435 7.106185 2.464606 5.003612 0.000000 6.458790 4.559849 4.672686 5.873820 7.022072 7.409338 3.436691 5.061905 3.899897 2.159853 2.177719 3.418501 1.097160 2.762040 6.354443 5.737029 6.941117 7.931696 8.299219 7.759560 4.993485 2.480694 4.334921 0.000000 8.434059 6.747369 6.328336 7.223584 8.651653 9.135690 4.896726 7.042133 4.475819 4.247597 2.179015 3.250665 2.928027 1.106829 7.325470 6.967976 8.827975 9.364798 10.163919 9.206023 5.342085 5.007695 3.471997 2.908328 0.000000 8.657462 7.333725 6.329086 6.887199 8.362450 9.097358 4.912839 7.334377 4.084178 4.652831 2.180647 2.675219 3.474054 1.103760 6.935523 6.410546 8.556644 8.909281 10.145438 9.158736 4.743977 5.608861 2.428598 3.828211 1.783699 0.000000 8.535002 6.962668 6.331453 7.115844 8.464487 9.175789 4.908677 7.157762 4.545127 4.194139 2.181005 3.335923 2.842434 1.105988 7.420609 6.640030 8.451389 9.151572 10.151006 9.424254 5.447610 4.929739 3.610125 2.741811 1.778747 1.785789 0.000000 1.8073160 0.3705504 0.3181614 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= 163 163 163 163 163 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 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= 6105 NPrTT= 31209 LenC2= 5635 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.050072365226 -630.961464331253 0.088608033973 -631.247992408930 -0.286528077676 -631.270388468975 -0.022396060045 -631.345052853739 -0.074664384764 -631.351932478659 -0.006879624920 -631.352659896673 -0.000727418015 -631.352726396927 -0.000066500254 -631.352730242751 -0.000003845824 -631.352753817979 -0.000023575229 -631.352753911232 -0.000000093252 -631.352754043563 -0.000000132331 -631.352754112195 -0.000000068632 -631.352754120424 -0.000000008229 -631.352754120995 -0.000000000571 -631.352754121009 -0.000000000013 -631.352754121010 -0.000000000001 -631.352754121 17 6.288196690863e+02 -3.218605438455e+03 1.085215524442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46118246e-02 -2.18342711e+00 3.15296670e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007822708 0.005062263 0.001632981 -0.029974614 0.055798384 -0.005329411 0.003192787 -0.005892996 0.003801824 -0.004411144 -0.004886699 -0.002143895 0.001879016 -0.005030268 0.006527151 0.015014879 -0.002035319 0.000831367 0.015412175 0.003632469 -0.001196479 0.005313514 -0.037203558 0.003864071 0.005123081 -0.002863560 -0.000718899 0.006285072 0.008963253 0.005401801 -0.006776950 -0.001174259 -0.000016965 -0.002316267 -0.003506561 -0.001234812 -0.001840242 0.001825779 0.000768659 -0.011764841 0.000562855 -0.000329515 0.001572493 -0.000597448 0.003372505 0.001804955 0.005024957 -0.004239223 -0.000941939 0.001436940 -0.003527993 -0.000706484 0.000421483 -0.003138612 0.000240888 -0.008092833 -0.002458973 0.002617366 -0.006070712 0.000091664 0.003620218 -0.003863600 -0.001821223 -0.000399696 -0.002462956 -0.000926794 -0.003290267 -0.003235466 -0.001756611 -0.002539876 0.003055418 0.002154372 -0.002474951 0.003620280 -0.001748871 -0.000545310 -0.004077533 -0.001901246 -0.001916573 0.001589688 0.004043127 0.055798384 0.009273252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.360291827797 -631.360314545216 -0.000022717419 -631.360313619624 0.000000925592 -631.360314774762 -0.000001155138 -631.360314786520 -0.000000011757 -631.360314795132 -0.000000008612 -631.360314796252 -0.000000001120 -631.360314796297 -0.000000000045 -631.360314796313 -0.000000000016 -631.360314796 9 6.282700388195e+02 -3.201230672595e+03 1.076837682334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 V V -18.795604 -18.737243 -14.052728 -10.044002 -9.968279 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0.568648 0.623252 0.633315 0.642940 0.668473 0.687965 0.717727 0.742352 0.749442 0.772466 0.793306 0.833021 0.843323 0.870764 0.887104 0.896708 0.911920 0.930805 0.943694 0.960699 0.978109 1.000061 1.008721 1.027946 1.042592 1.047658 1.068139 1.078366 1.095539 1.114109 1.141063 1.148837 1.221032 1.256757 1.271978 1.279941 1.315783 1.369850 1.476310 1.512927 1.630631 1.741812 22.292535 22.397818 22.473484 22.546083 22.554872 22.579119 22.615584 22.626957 22.658782 22.712309 22.786559 31.521653 41.497193 41.570474 29.115899 29.117096 22.046396 15.959307 15.958871 15.958187 15.957332 15.956145 15.956407 15.954513 15.954863 15.954782 15.954247 15.956167 2.396481 2.687076 2.006873 1.519302 1.600227 1.602597 1.581805 1.593854 1.588946 1.667156 1.489579 1.569300 1.341113 1.520462 1.358136 1.227926 1.320848 1.219623 1.249553 1.470530 1.351497 1.399992 0.957599 1.243219 2.053848 1.579329 1.237261 1.249347 1.147119 1.528868 1.379925 2.169784 1.657635 2.207111 1.435095 2.124063 1.601727 1.629918 1.459184 2.162185 2.266263 1.538414 1.305505 1.275374 1.769734 1.172665 1.192792 1.217023 1.645309 1.488656 1.274053 1.609582 1.263289 1.191827 1.506093 1.290852 1.283018 1.140705 1.199318 1.643586 1.370302 1.248532 1.449532 1.459131 1.421540 1.606938 1.512472 1.377744 1.695642 1.354177 1.436587 1.553579 1.745386 1.562766 1.279620 2.239350 1.527247 1.407490 1.966573 2.116182 1.853663 2.109738 2.389715 1.944611 1.668920 1.725601 2.043303 1.742509 2.235129 1.773335 2.497486 1.759454 2.004505 1.998692 2.654358 2.338214 2.257297 2.958324 2.972423 2.314322 1.920665 2.308961 2.403407 2.204199 2.543077 2.500362 2.623063 2.731775 2.779606 2.836248 2.842349 3.019016 2.824104 2.891644 2.799943 2.792813 2.980624 2.860803 2.933353 2.900685 2.996171 2.784807 2.612002 2.743434 2.668855 2.738470 2.694085 2.941416 2.603060 2.831828 2.628991 2.619961 2.752659 2.833465 3.077908 4.011449 4.976805 5.352667 57.408017 57.395522 57.408921 57.404042 57.408317 57.408370 57.396980 57.381861 57.383488 57.397346 57.382450 80.071225 105.850110 105.841651 6.282700388195D+02 PT1478.500S 2018-04-10T14:49:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 H -0.220235 -0.233684 -0.308887 -0.367689 -0.441330 -0.312463 0.444926 0.239287 -0.347608 -0.330377 0.479179 -0.450758 -0.375679 -0.822217 0.215158 0.248829 0.239297 0.221439 0.234668 0.212767 0.236611 0.278131 0.235808 0.237450 0.234580 0.224010 0.228786 0.00000 -9.95868 -9.95107 -9.92791 -9.91223 -9.90812 -9.90431 -9.90015 -9.89844 -9.89118 -1.00199 -0.92587 -0.87485 -0.77498 -0.74034 -0.69900 -0.67634 -0.64949 -0.62716 -0.59495 -0.54637 -0.54295 -0.50134 -0.48451 -0.47611 -0.44538 -0.42394 -0.41978 -0.40798 -0.39914 -0.38626 -0.37988 -0.37115 -0.36869 -0.36089 -0.34556 -0.33789 -0.33301 -0.31700 -0.31266 -0.29786 -0.28654 -0.25533 -0.23853 -0.22644 -0.21751 -0.19143 -0.04090 -0.03466 0.00121 0.04097 0.06286 0.06859 0.08834 0.09796 0.10119 0.10339 0.10846 0.12410 0.13795 0.13852 0.14653 0.15138 0.15834 0.16288 0.17147 0.18100 0.18296 0.19032 0.20187 0.20635 0.22277 0.23451 0.24680 0.25037 0.25555 0.26257 0.26702 0.27863 0.28877 0.30108 0.31108 0.31233 0.32536 0.33401 0.33461 0.34586 0.35382 0.36352 0.37326 0.38036 0.38159 0.39087 0.40258 0.41266 0.42056 0.42526 0.43119 0.44875 0.44924 0.46262 0.48542 0.49639 0.50713 0.52152 0.55685 0.56865 0.62325 0.63332 0.64294 0.66847 0.68797 0.71773 0.74235 0.74944 0.77247 0.79331 0.83302 0.84332 0.87076 0.88710 0.89671 0.91192 0.93080 0.94369 0.96070 0.97811 1.00006 1.00872 1.02795 1.04259 1.04766 1.06814 1.07837 1.09554 1.11411 1.14106 1.14884 1.22103 1.25676 1.27198 1.27994 1.31578 1.36985 1.47631 1.51293 1.63063 1.74181 22.29253 22.39782 22.47348 22.54608 22.55487 22.57912 22.61558 22.62696 22.65878 22.71231 22.78656 31.52165 41.49719 41.57047 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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|V|V -18.79560 -18.73724 -14.05273 -10.04400 -9.96828 -9.95868 -9.95107 -9.92791 -9.91223 -9.90812 -9.90431 -9.90015 -9.89844 -9.89118 -1.00199 -0.92587 -0.87485 -0.77498 -0.74034 -0.69900 -0.67634 -0.64949 -0.62716 -0.59495 -0.54637 -0.54295 -0.50134 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0.72329 0.73009 0.87186 0.93261 0.92625 0.14819 0.25391 0.23424 0.51419 0.26809 0.51347 0.22930 0.50997 0.24593 0.50886 0.27239 0.51488 0.24655 0.51380 0.27619 0.51934 0.24419 0.50841 0.20355 0.51687 0.25449 0.51568 0.25428 0.50737 0.25856 0.51145 0.26654 0.50833 0.26333 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.237242 -0.260328 -0.282368 -0.376163 -0.445040 -0.303548 0.420170 0.252966 -0.341984 -0.324805 0.456238 -0.439587 -0.363330 -0.808961 0.217718 0.257229 0.244095 0.218742 0.238572 0.210016 0.236475 0.288045 0.228638 0.230038 0.234067 0.222011 0.228336 0.00000 4.69740364e-02 -2.29692486e+00 1.09301813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1194 -5.8382 0.2778 5.8460 -68.3401 -86.3015 -82.9118 -14.4617 0.2090 3.4826 10.8443 -7.1170 -3.7273 -14.4617 0.2090 3.4826 4.9557 -19.7098 -9.2334 -16.7098 -30.9601 -2.6332 9.4665 3.3286 -2.1102 -5.5280 -3312.9229 -761.8140 -178.7689 -90.0818 -13.1487 -23.1833 -8.4294 -21.2381 -27.3381 -732.1740 -633.1566 -145.6696 9.7042 0.2368 4.2517 0 -631.3603148 5.214E-9 1.724E-5 8.0625058,-5.2913442,-2.7711616,-10.7519253,0.1554057,2.5892596 C01 [X(C11H13N1O2)] 0.046974 -2.2969249 0.1093018 @ -0.000009908 0.000029480 -0.000022068 0.000000853 0.000012303 0.000005206 0.000031705 0.000061282 -0.000013874 -0.000012086 0.000004968 -0.000000238 0.000009408 -0.000022125 0.000019304 -0.000020081 0.000007166 -0.000000389 -0.000054223 0.000009860 -0.000008394 -0.000014212 -0.000088603 0.000010622 -0.000001910 0.000005167 -0.000005266 0.000013131 -0.000018276 0.000003158 0.000027625 0.000029979 0.000012482 0.000014709 -0.000006977 -0.000006313 -0.000016201 -0.000011814 -0.000004129 -0.000008762 -0.000004271 0.000001917 -0.000000265 -0.000005555 -0.000003349 -0.000010021 -0.000006779 -0.000000914 0.000002591 0.000006032 -0.000006809 0.000008825 0.000002900 -0.000002893 0.000002047 -0.000006165 0.000006738 -0.000006623 -0.000009846 0.000006055 0.000010928 -0.000000574 0.000008509 0.000002728 0.000003300 -0.000001231 0.000005079 0.000007051 0.000005443 0.000004994 -0.000004000 -0.000001552 0.000008955 -0.000007091 -0.000000819 0.000004328 0.000008651 0.000007852 0.000006384 0.000003936 -0.000009049 178.12319999999994 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291938 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3512.inp" -scrdir="/scratch/" chk=000291938-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 000291938 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 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 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| 0.000131 0.000032 0.082994 0.017129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.7626121416 166 388 166 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 0 178.12319999999994 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273039 0.000000 2.417063 2.361086 0.000000 2.872566 3.714476 1.492976 0.000000 2.458877 4.100975 2.500737 1.532843 0.000000 1.483796 3.638439 2.851059 2.477472 1.525932 0.000000 3.759433 2.885476 1.449265 2.499094 3.802871 4.292577 0.000000 1.413760 1.250676 1.408046 2.544576 2.873991 2.527677 2.487585 0.000000 4.845031 4.227429 2.474017 2.858724 4.371914 5.061933 1.420149 3.720196 0.000000 4.403079 2.819910 2.516398 3.787237 4.901785 5.262930 1.421762 3.006407 2.441135 0.000000 6.578352 5.174597 4.323408 5.129612 6.543796 7.158488 2.875063 5.219812 2.465903 2.474385 0.000000 6.144588 5.185259 3.774862 4.245427 5.747322 6.459647 2.460977 4.914234 1.411992 2.816985 1.414654 0.000000 5.798455 4.121026 3.794407 4.906963 6.150777 6.610586 2.451570 4.395305 2.802827 1.408218 1.419274 2.419873 0.000000 8.080929 6.566038 5.841927 6.605466 8.032873 8.675000 4.393508 6.708223 3.863620 3.864015 1.518523 2.561275 2.558592 0.000000 3.365445 4.249469 2.143664 1.109941 2.170700 2.786898 2.929501 3.120503 2.907472 4.324569 5.344389 4.275191 5.326289 6.770106 0.000000 3.833789 4.415843 2.109069 1.103773 2.181343 3.447769 2.596304 3.355735 2.650888 3.827072 4.814952 3.885794 4.753977 6.214594 1.786309 0.000000 2.719923 4.176031 2.827872 2.183087 1.104979 2.166191 4.034851 3.080186 4.763455 4.913751 6.691251 6.054772 6.167391 8.158252 3.090537 2.483832 0.000000 3.425509 5.179008 3.447356 2.168164 1.105236 2.176569 4.639291 3.939255 4.952010 5.837103 7.245080 6.303509 7.009162 8.695251 2.445033 2.558778 1.789240 0.000000 2.057151 4.321989 3.856860 3.468330 2.206000 1.101107 5.306088 3.352445 6.128619 6.181856 8.179326 7.521329 7.558397 9.697682 3.814032 4.336755 2.517540 2.591399 0.000000 2.116110 4.048424 3.197692 2.744082 2.189186 1.107892 4.536001 2.985415 5.107918 5.621402 7.315392 6.501412 6.902141 8.808101 2.594947 3.789072 3.098838 2.533260 1.800516 0.000000 4.908405 4.764745 2.707061 2.534125 4.047263 4.812535 2.192552 4.024768 1.094052 3.443434 3.441059 2.159480 3.896346 4.720036 2.253767 2.322099 4.618719 4.415887 5.881989 4.713429 0.000000 4.076267 2.210387 2.755325 4.158706 4.996547 5.162745 2.179392 2.737742 3.432560 1.090186 3.456175 3.906985 2.171051 4.729055 4.818953 4.344178 4.873451 6.028088 5.960355 5.641838 4.353386 0.000000 7.003251 6.202748 4.640055 4.859891 6.376663 7.161504 3.445682 5.849710 2.167107 3.913613 2.176035 1.096750 3.420574 2.772889 4.717161 4.411486 6.758566 6.784863 8.233434 7.106185 2.464606 5.003612 0.000000 6.458790 4.559848 4.672686 5.873820 7.022072 7.409338 3.436690 5.061904 3.899898 2.159853 2.177719 3.418501 1.097161 2.762041 6.354442 5.737029 6.941117 7.931695 8.299219 7.759560 4.993485 2.480694 4.334921 0.000000 8.434059 6.747369 6.328335 7.223583 8.651653 9.135690 4.896726 7.042133 4.475819 4.247597 2.179015 3.250664 2.928027 1.106829 7.325469 6.967976 8.827975 9.364797 10.163918 9.206023 5.342085 5.007695 3.471998 2.908328 0.000000 8.657462 7.333725 6.329086 6.887199 8.362450 9.097359 4.912839 7.334376 4.084178 4.652831 2.180647 2.675219 3.474054 1.103760 6.935523 6.410547 8.556644 8.909281 10.145437 9.158736 4.743978 5.608862 2.428599 3.828211 1.783699 0.000000 8.535001 6.962668 6.331452 7.115844 8.464487 9.175789 4.908676 7.157761 4.545127 4.194139 2.181005 3.335923 2.842434 1.105988 7.420608 6.640030 8.451389 9.151572 10.151005 9.424254 5.447610 4.929739 3.610126 2.741811 1.778747 1.785788 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,5,12,13,9,10,4,6,11,7,8,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s3;s1s2s3;s7;s7;;s9s11;s10s11;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8073158 0.3705504 0.3181614 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= 6105 NPrTT= 31209 LenC2= 5635 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.061198499508 -630.916172631880 0.145025867628 -631.240373281112 -0.324200649232 -631.268523166747 -0.028149885634 -631.348861472203 -0.080338305457 -631.359297487848 -0.010436015644 -631.360201465369 -0.000903977522 -631.360292662399 -0.000091197030 -631.360299331448 -0.000006669049 -631.360311043418 -0.000011711971 -631.360310964350 0.000000079069 -631.360311220369 -0.000000256019 -631.360311245400 -0.000000025031 -631.360311260519 -0.000000015120 -631.360311262074 -0.000000001554 -631.360311262091 -0.000000000017 -631.360311262101 -0.000000000010 -631.360311262 17 6.282700052586e+02 -3.201230587375e+03 1.076837658713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 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= 6.98D-15 1.19D-09 XBig12= 3.18D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 8.86D+01 1.81D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 3.55D-01 5.94D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.26D-04 1.42D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.76D-08 1.48D-05. 5 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.33D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.12D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.306 -3.834 126.879 -1.075 8.543 75.574 310.037 -3.673 267.581 -3.208 27.333 124.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211S 2018-04-10T14:54:38.000+02:00 -18.79561 -18.73724 -14.05273 -10.04400 -9.96828 -9.95868 -9.95107 -9.92791 -9.91223 -9.90812 -9.90431 -9.90016 -9.89844 -9.89118 -1.00199 -0.92587 -0.87485 -0.77498 -0.74034 -0.69901 -0.67634 -0.64949 -0.62716 -0.59495 -0.54637 -0.54295 -0.50134 -0.48451 -0.47611 -0.44538 -0.42394 -0.41978 -0.40798 -0.39914 -0.38626 -0.37987 -0.37115 -0.36870 -0.36089 -0.34556 -0.33790 -0.33301 -0.31700 -0.31266 -0.29786 -0.28654 -0.25533 -0.23853 -0.22644 -0.21750 -0.19143 -0.04090 -0.03466 0.00121 0.04097 0.06286 0.06859 0.08834 0.09795 0.10119 0.10339 0.10846 0.12409 0.13795 0.13852 0.14654 0.15138 0.15834 0.16288 0.17148 0.18100 0.18296 0.19032 0.20188 0.20635 0.22277 0.23452 0.24680 0.25038 0.25555 0.26256 0.26702 0.27863 0.28877 0.30108 0.31109 0.31233 0.32535 0.33400 0.33462 0.34585 0.35382 0.36351 0.37326 0.38036 0.38158 0.39087 0.40257 0.41265 0.42056 0.42526 0.43119 0.44875 0.44921 0.46262 0.48543 0.49638 0.50713 0.52153 0.55684 0.56866 0.62325 0.63331 0.64294 0.66843 0.68797 0.71773 0.74233 0.74942 0.77248 0.79330 0.83302 0.84330 0.87076 0.88710 0.89670 0.91191 0.93081 0.94370 0.96069 0.97811 1.00006 1.00871 1.02795 1.04255 1.04764 1.06813 1.07836 1.09554 1.11410 1.14106 1.14883 1.22103 1.25675 1.27198 1.27994 1.31579 1.36985 1.47630 1.51293 1.63063 1.74182 22.29253 22.39782 22.47349 22.54608 22.55487 22.57911 22.61558 22.62696 22.65878 22.71231 22.78656 31.52165 41.49720 41.57048 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.237254 -0.260316 -0.282398 -0.376237 -0.444943 -0.303526 0.420127 0.252986 -0.341900 -0.324858 0.456294 -0.439604 -0.363379 -0.808971 0.217742 0.257240 0.244071 0.218714 0.238571 0.210007 0.236442 0.288092 0.228635 0.230047 0.234070 0.222014 0.228335 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 O O N C C C C C C C C C C C -0.237254 -0.260316 -0.282398 0.098746 0.017841 0.145052 0.420127 0.252986 -0.105458 -0.036766 0.456294 -0.210970 -0.133331 -0.124552 0.00000 8.28302799e-02 -2.27681761e+00 3.15602111e-01 1.94305953e+02 -3.83437498e+00 1.26878873e+02 -1.07474575e+00 8.54304201e+00 7.55740813e+01 -5.3674 -0.0009 -0.0008 -0.0006 3.8008 6.4905 31.9972 47.9079 62.5919 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 31.9753 47.8411 62.5901 100.3207 125.5351 163.9634 207.6726 274.8207 306.5814 323.9969 363.3820 400.6332 407.3917 464.0516 479.3880 506.3723 542.9545 597.5568 638.4184 662.0985 675.5839 713.7534 782.5311 812.2940 830.4393 842.4970 900.2415 905.2926 934.5493 951.4833 967.5318 981.2517 990.3940 1011.9604 1047.1882 1074.7416 1098.2696 1117.6540 1135.4713 1172.5996 1187.9626 1204.4772 1227.9233 1236.1831 1259.7679 1288.0528 1321.7273 1357.5422 1363.3917 1366.7099 1389.3560 1398.6345 1415.0255 1452.8269 1470.5148 1476.1647 1478.7875 1491.4629 1509.2591 1581.0062 1624.9989 1646.1034 2958.2541 2975.3076 2993.4592 3012.1641 3051.8492 3053.4672 3077.1040 3081.9241 3096.9783 3122.6679 3125.8169 3158.8732 3203.7338 3.9754 1.0934 3.2277 3.4328 4.1299 4.1748 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