Gaussian 09 GINC-KIMIK2070 CBGUSER 000260714 EM64L-G09RevD.01 19-Feb-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4474.inp" -scrdir="/scratch/" chk=000260714.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 000260714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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 (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 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 3 3 6 6 7 9 12 7 8 10 13 8 11 14 15 16 17 10 18 19 20 21 22 23 24 1.2191 1.2203 1.5518 1.5716 1.5553 1.553 1.0986 1.556 1.5537 1.555 1.0959 1.5562 1.5194 1.0967 1.0973 1.0999 1.1063 1.5532 1.1016 1.0995 1.0988 1.1003 1.1003 1.0998 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 1 1 2 6 6 6 7 7 9 7 7 7 8 8 10 3 3 3 4 4 8 4 4 4 5 5 14 5 5 5 6 6 16 4 4 4 10 10 18 5 5 5 9 9 20 6 6 6 22 22 23 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 6 7 9 12 9 12 12 8 10 13 10 13 13 4 8 11 8 11 11 5 14 15 14 15 15 6 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 124.5218 118.4605 117.0074 101.042 108.4744 113.5436 101.3535 116.5081 114.4359 101.8495 101.5847 115.909 108.1423 113.7182 114.2462 107.7948 110.5784 105.2388 103.1351 115.5249 114.4871 93.9219 114.6462 113.4158 114.2143 113.7645 106.8009 103.4133 112.3224 111.4607 111.8161 112.1689 105.8312 103.6022 110.3736 112.6413 111.493 112.2899 106.5417 103.2173 112.1829 111.1228 112.1869 111.515 106.7213 111.9538 110.8581 112.252 106.9461 107.6603 106.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 1 2 2 2 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 8 8 8 13 13 13 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 8 8 8 4 4 4 18 18 18 19 19 19 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 4 8 11 4 8 11 3 8 11 3 8 11 3 8 11 5 14 15 5 14 15 5 14 15 10 18 19 10 18 19 10 18 19 4 14 15 4 14 15 4 14 15 6 16 17 6 16 17 6 16 17 9 20 21 9 20 21 9 20 21 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 5 20 21 5 20 21 5 20 21 -133.7866 -21.7352 102.4003 47.327 159.3783 -76.4861 80.9549 -36.0435 -161.7114 -172.9836 70.0181 -55.6499 -44.5703 -161.5687 72.7633 55.9228 -63.0095 173.9483 -55.6994 -174.6317 62.3261 179.4355 60.5032 -62.539 -70.2019 170.3276 51.3822 35.644 -83.8266 157.2281 161.8902 42.4197 -76.5257 -55.9462 63.3385 -173.6839 55.6328 174.9175 -62.1049 -179.922 -60.6373 62.3403 34.982 155.7069 -85.7198 -71.5573 49.1676 167.7409 160.4203 -78.8548 39.7185 -35.1705 -156.1464 84.4725 71.5526 -49.4233 -168.8044 -160.727 78.2971 -41.084 -114.3295 124.6026 5.8902 0.6832 -120.3847 120.9029 127.0174 5.9495 -112.7628 59.791 179.1241 -61.4297 -58.9656 60.3676 179.8138 -178.5826 -59.2494 60.1967 -0.2888 120.6843 -119.6614 118.412 -120.6149 -0.9606 -122.1082 -1.1351 118.5192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4176 LenP2D= 15190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.38D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00294 0.00458 0.00731 0.01541 0.02128 0.02622 0.02728 0.03290 0.04076 0.04264 0.04430 0.04589 0.04980 0.05097 0.05354 0.05458 0.05587 0.05635 0.05801 0.05905 0.06072 0.06307 0.06695 0.06782 0.06874 0.06882 0.07331 0.07506 0.08201 0.08960 0.09831 0.10556 0.11136 0.13209 0.15761 0.15913 0.16113 0.16902 0.22135 0.22669 0.23184 0.24470 0.25415 0.25647 0.26124 0.27175 0.27429 0.28830 0.29676 0.32606 0.33392 0.33522 0.33572 0.33652 0.33700 0.33718 0.33815 0.33832 0.33961 0.33998 0.34105 0.34332 0.35460 0.68824 0.96168 RFO step: Lambda=-3.10155475D-07. 1 2 3 0.00133030 0.00000198 0.00000000 0.00000213 0.00000096 0.00000096 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 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 A50 A51 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.42775 2.43267 2.99391 2.96648 2.94423 2.94739 2.07950 2.94275 2.94962 2.94558 2.08177 2.95141 2.90923 2.08607 2.08619 2.08673 2.08439 2.97463 2.08777 2.08389 2.08840 2.08787 2.08330 2.08335 2.08796 2.16129 2.10126 2.02064 1.76737 1.89931 1.96448 1.76377 2.05221 1.99320 1.77005 1.77414 2.02867 1.89529 1.97816 1.99389 1.84730 1.93237 1.82943 1.79648 2.03698 2.01614 1.64532 1.99033 1.96312 1.98055 1.97528 1.90097 1.81023 1.96448 1.94276 1.93709 1.92059 1.88843 1.80813 1.89963 1.97496 1.93994 1.97578 1.86559 1.79235 1.95048 1.93823 1.96665 1.94139 1.87566 1.94223 1.91476 1.93144 1.90344 1.89489 1.87561 -2.02674 -0.09195 2.09321 1.11557 3.05036 -1.04765 1.40419 -0.62492 -2.85215 -3.03015 1.22393 -1.00331 -0.80257 -2.83168 1.22427 0.97771 -1.08320 3.02423 -0.97652 -3.03743 1.07000 3.12528 1.06437 -1.11139 -1.23222 2.98545 0.91419 0.61910 -1.44641 2.76551 2.83976 0.77425 -1.29701 -0.97115 1.09775 -3.00760 0.98269 3.05159 -1.05377 -3.12444 -1.05554 1.12229 0.60860 2.70370 -1.45590 -1.25151 0.84359 2.96717 2.79602 -1.39207 0.73152 -0.61843 -2.73075 1.45816 1.23886 -0.87347 -2.96774 -2.81760 1.35326 -0.74102 -1.95732 2.21224 0.12245 0.01008 -2.10354 2.08985 2.25040 0.13678 -1.95302 1.08941 -3.08574 -1.01907 -0.94730 1.16074 -3.05578 -3.06232 -0.95428 1.11239 -0.00149 2.09972 -2.07586 2.03589 -2.14609 -0.03849 -2.14736 -0.04615 2.06145 0.00020 0.00001 -0.00006 0.00012 -0.00006 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00004 0.00009 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00006 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00007 0.00020 -0.00011 -0.00007 0.00005 0.00016 -0.00014 -0.00005 0.00003 0.00005 -0.00012 -0.00001 0.00003 -0.00001 0.00007 0.00001 0.00004 -0.00002 0.00004 0.00002 -0.00001 0.00004 0.00003 -0.00038 -0.00030 0.00067 -0.00005 0.00014 -0.00004 -0.00026 0.00008 0.00010 0.00003 0.00003 0.00013 -0.00006 -0.00009 -0.00003 -0.00018 -0.00043 0.00003 0.00012 0.00030 0.00009 0.00007 -0.00011 -0.00009 -0.00003 -0.00001 0.00014 -0.00008 0.00021 -0.00026 0.00000 -0.00001 0.00012 0.00007 -0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00006 -0.00015 0.00005 -0.00005 0.00008 0.00016 -0.00019 -0.00019 0.00013 -0.00001 0.00010 -0.00101 -0.00116 -0.00127 -0.00138 -0.00152 -0.00164 -0.00023 0.00027 -0.00015 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-0.00034 -0.00042 0.00000 -0.00030 -0.00038 0.00004 -0.00028 -0.00036 0.00006 -0.00007 0.00004 0.00045 -0.00040 -0.00029 0.00011 0.00003 0.00015 0.00055 0.00094 0.00104 0.00094 0.00124 0.00135 0.00124 0.00078 0.00089 0.00078 0.00049 0.00001 -0.00009 0.00021 -0.00027 -0.00037 0.00058 0.00010 -0.00001 -0.00395 -0.00405 -0.00396 -0.00367 -0.00377 -0.00368 -0.00385 -0.00395 -0.00387 -0.00113 -0.00124 -0.00106 -0.00139 -0.00150 -0.00132 -0.00153 -0.00164 -0.00146 2.42793 2.43269 2.99367 2.96718 2.94392 2.94730 2.07952 2.94298 2.94933 2.94554 2.08177 2.95153 2.90885 2.08601 2.08620 2.08676 2.08433 2.97456 2.08783 2.08380 2.08845 2.08784 2.08333 2.08335 2.08798 2.16096 2.10100 2.02122 1.76712 1.89986 1.96424 1.76365 2.05217 1.99332 1.77025 1.77440 2.02873 1.89519 1.97796 1.99373 1.84697 1.93258 1.82933 1.79649 2.03734 2.01597 1.64520 1.99032 1.96286 1.98054 1.97530 1.90127 1.81004 1.96499 1.94244 1.93705 1.92037 1.88864 1.80815 1.89947 1.97524 1.93974 1.97587 1.86554 1.79227 1.95044 1.93818 1.96661 1.94145 1.87579 1.94233 1.91476 1.93121 1.90331 1.89497 1.87580 -2.02413 -0.08939 2.09563 1.11729 3.05202 -1.04613 1.40395 -0.62527 -2.85255 -3.03047 1.22349 -1.00378 -0.80246 -2.83169 1.22423 0.97785 -1.08298 3.02426 -0.97685 -3.03769 1.06955 3.12490 1.06407 -1.11188 -1.23101 2.98695 0.91568 0.62014 -1.44508 2.76683 2.84074 0.77552 -1.29575 -0.97149 1.09733 -3.00760 0.98239 3.05121 -1.05373 -3.12472 -1.05590 1.12235 0.60853 2.70374 -1.45546 -1.25191 0.84330 2.96729 2.79605 -1.39192 0.73207 -0.61749 -2.72971 1.45910 1.24010 -0.87212 -2.96650 -2.81682 1.35414 -0.74023 -1.95684 2.21225 0.12235 0.01029 -2.10381 2.08948 2.25097 0.13687 -1.95302 1.08546 -3.08979 -1.02303 -0.95096 1.15697 -3.05946 -3.06617 -0.95824 1.10852 -0.00262 2.09848 -2.07692 2.03450 -2.14759 -0.03980 -2.14889 -0.04779 2.06000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000028 0.007538 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.564617e-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 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 3 3 6 6 7 9 12 7 8 10 13 8 11 14 15 16 17 10 18 19 20 21 22 23 24 1.2847 1.2873 1.5843 1.5698 1.558 1.5597 1.1004 1.5572 1.5609 1.5587 1.1016 1.5618 1.5395 1.1039 1.104 1.1043 1.103 1.5741 1.1048 1.1027 1.1051 1.1049 1.1024 1.1025 1.1049 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A50 A51 1 1 2 6 6 6 7 7 9 7 7 7 8 8 10 3 3 3 4 4 8 4 4 4 5 5 14 5 5 5 6 6 16 4 4 4 10 10 18 5 5 5 9 9 20 6 6 6 22 22 23 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 6 7 9 12 9 12 12 8 10 13 10 13 13 4 8 11 8 11 11 5 14 15 14 15 15 6 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 123.8327 120.3932 115.7741 101.2629 108.8222 112.5565 101.0568 117.5831 114.2018 101.4161 101.651 116.2341 108.592 113.34 114.2417 105.8423 110.7166 104.8187 102.9308 116.7106 115.5161 94.2696 114.0375 112.4783 113.4774 113.1752 108.9177 103.7183 112.5565 111.3118 110.987 110.0416 108.1992 103.5985 108.8406 113.1569 111.1504 113.2039 106.8904 102.6941 111.7542 111.0525 112.6805 111.2336 107.4676 111.2813 109.7076 110.6634 109.0592 108.569 107.4646 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 1 2 2 2 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 8 8 8 13 13 13 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 8 8 8 4 4 4 18 18 18 19 19 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 4 8 11 4 8 11 3 8 11 3 8 11 3 8 11 5 14 15 5 14 15 5 14 15 10 18 19 10 18 19 10 18 19 4 14 15 4 14 15 4 14 15 6 16 17 6 16 17 6 16 17 9 20 21 9 20 21 9 20 21 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 5 20 21 5 20 21 5 20 -116.1239 -5.2686 119.9323 63.9176 174.773 -60.0262 80.4541 -35.8051 -163.4162 -173.615 70.1258 -57.4853 -45.9841 -162.2433 70.1456 56.0187 -62.0628 173.2754 -55.9502 -174.0318 61.3064 179.0652 60.9837 -63.6781 -70.601 171.054 52.3793 35.4716 -82.8734 158.4519 162.7064 44.3614 -74.3132 -55.6428 62.8965 -172.323 56.3038 174.8431 -60.3764 -179.0171 -60.4779 64.3027 34.8702 154.9104 -83.4171 -71.7063 48.334 170.0064 160.2001 -79.7596 41.9128 -35.4332 -156.4605 83.5465 70.9814 -50.0459 -170.0389 -161.4368 77.5359 -42.4571 -112.1464 126.7521 7.0156 0.5773 -120.5242 119.7394 128.9383 7.8367 -111.8997 62.4186 -176.7997 -58.3883 -54.2761 66.5056 -175.083 -175.4581 -54.6764 63.735 -0.0851 120.3051 -118.9381 116.6479 -122.9618 -2.205 -123.0345 -2.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159065 0.000000 1.219146 1.220265 0.000000 3.526450 2.811478 2.523619 0.000000 3.869337 4.361111 3.502300 2.273957 0.000000 2.386986 2.370037 1.551835 1.571565 2.440862 0.000000 3.660765 3.544628 3.049114 1.555256 1.555964 2.413483 0.000000 2.748058 3.647994 2.554955 2.450160 1.553736 1.556242 2.414119 0.000000 4.825392 4.247302 3.887703 1.552989 2.436142 2.535423 2.404486 2.963823 0.000000 5.002951 5.064428 4.376586 2.441029 1.555003 2.968961 2.410565 2.517290 1.553163 0.000000 3.222509 2.977045 2.440532 2.614607 3.632737 1.519383 3.815193 2.586610 3.026557 3.673127 0.000000 3.836535 2.471669 2.692750 1.098638 3.325604 2.248595 2.269596 3.434570 2.242851 3.432133 3.029649 0.000000 4.424799 5.221817 4.300301 3.320091 1.095918 3.421847 2.261021 2.232704 3.421626 2.240250 4.618036 4.326092 0.000000 3.141191 3.231807 2.760991 2.245903 2.241318 2.707381 1.096685 2.711556 3.421770 3.424835 4.213384 2.694402 2.679287 0.000000 4.697543 4.365129 4.052250 2.231449 2.236343 3.425937 1.097324 3.424335 2.680409 2.689927 4.731574 2.688164 2.682680 1.761399 0.000000 3.455334 4.437292 3.337798 3.218452 2.218608 2.214515 3.380477 1.099948 3.317295 2.698742 2.622750 4.215673 2.732534 3.794495 4.306729 0.000000 2.248608 3.746380 2.558366 3.230356 2.212631 2.223752 2.886905 1.106294 3.994841 3.490532 3.291769 4.092641 2.496845 2.767797 3.910051 1.760030 0.000000 5.692432 4.851736 4.693090 2.194664 3.188378 3.500002 2.842972 3.978245 1.101622 2.208996 3.993576 2.501734 4.047852 3.867832 2.693156 4.387852 4.957724 0.000000 5.119836 4.473143 4.148320 2.221538 3.220664 2.735939 3.378989 3.338570 1.099473 2.217332 2.622881 2.732318 4.219728 4.317938 3.765367 3.411551 4.419804 1.764115 0.000000 5.356842 5.615787 4.822347 3.213300 2.217103 3.323108 3.377035 2.698397 2.215518 1.098773 3.663778 4.215721 2.734448 4.310751 3.772695 2.412793 3.686997 2.961927 2.385198 0.000000 5.928301 5.931822 5.313836 3.201100 2.204997 3.988414 2.863774 3.483924 2.208310 1.100348 4.745505 4.070367 2.504687 3.885742 2.722785 3.687243 4.347358 2.360395 2.951593 1.764592 0.000000 3.644788 2.749073 2.686052 2.891671 4.440839 2.183869 4.298257 3.545677 3.394955 4.390025 1.100326 2.898958 5.482690 4.652348 5.119266 3.708333 4.200451 4.166121 2.901854 4.495440 5.396146 0.000000 4.187476 3.972905 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0.07888 -0.05717 -0.03548 -0.02567 -0.18163 0.06093 0.10321 0.00820 0.10795 -0.00133 -0.00840 0.05035 0.08770 0.03282 0.02756 0.02888 -0.02671 0.00188 0.00599 0.02726 0.01537 -0.04854 0.01545 0.02495 0.04687 0.02069 -0.06367 -0.05166 -0.00246 0.02253 0.03548 -0.07484 -0.05250 -0.03699 0.04314 0.02439 -0.00856 -0.02103 -0.00712 0.07257 -0.05701 -0.00395 -0.01287 0.02669 -0.03334 0.04261 -0.02826 0.05516 0.00910 -0.06446 -0.05627 0.02476 -0.06539 -0.02706 -0.02758 0.02581 0.01323 -0.02256 0.00752 0.03138 0.05849 -0.05818 0.14249 0.01695 0.03178 -0.01401 0.00297 -0.02186 -0.04959 -0.05490 0.09004 0.02607 -0.03323 0.00940 -0.04547 0.00484 0.11739 0.04274 0.22372 -0.24409 0.17775 0.04632 0.12095 -0.26991 -0.32371 0.48457 -0.75714 0.71200 0.05497 -0.21051 0.04705 0.04358 0.18772 0.00139 -0.66638 0.24148 0.18830 -0.07595 0.06673 -0.14208 0.05052 0.01850 0.00928 -0.00337 0.00125 0.00490 0.00214 -0.00356 -0.00102 0.00466 -0.00371 0.00422 -0.00028 0.00032 -0.00027 -0.00047 0.00086 0.00059 0.00361 -0.00029 -0.00014 0.00102 0.00046 0.00204 0.01181 -0.00767 0.00431 0.00948 0.01165 0.00948 0.00018 0.01778 0.00666 0.00353 -0.01067 0.01687 0.03079 -0.01016 -0.02925 -0.00617 -0.11354 0.03185 0.07832 -0.00771 0.10494 -0.01065 -0.00343 0.04098 0.08014 0.04147 0.00414 0.03999 -0.02637 0.00880 0.02132 0.01300 0.04756 -0.69123 0.15976 -0.24106 0.21973 0.03424 -0.39705 -0.29116 0.36591 0.08665 0.74037 -1.14251 -0.58181 -0.58227 0.83078 0.12909 -0.63336 -0.15034 0.08938 0.79726 -0.59770 -0.10540 0.11755 0.26033 -0.40363 0.20812 -0.23679 0.55403 0.00815 -0.78550 -0.09229 -0.24747 -0.07201 -0.69652 0.12340 0.59150 0.16357 -0.14300 -0.12570 -0.17768 -0.15573 0.36837 1.30913 0.12333 0.24061 -0.47529 0.11800 0.18433 0.21199 -0.59482 0.24183 0.04659 0.02279 0.01598 0.01452 -0.35454 0.36984 -0.06049 -1.35734 0.71527 -0.09744 -0.18761 -0.10828 1.04658 0.36620 -0.78237 1.48555 -1.71736 0.46086 0.43642 -0.30330 0.00048 -0.14426 0.51787 1.01213 0.04616 0.02333 -0.06824 -0.16670 0.00874 -0.42558 -0.07117 -0.05648 0.01277 -0.00923 -0.12510 0.05446 0.05740 0.02790 0.01820 -0.00354 -0.04300 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13260 0.85892 0.98284 0.90266 1.22464 0.97940 1.14524 0.36231 0.24063 0.35329 1.13260 0.85892 0.98196 0.90777 1.25522 1.11803 0.97569 0.38135 0.33224 0.24500 1.15958 0.83048 0.90519 0.57214 1.03107 0.95995 0.96501 0.19987 0.14572 0.17079 1.17437 0.81406 0.72455 0.61305 0.86315 0.87366 0.86889 0.07653 0.08701 0.15127 1.17437 0.81413 0.72670 0.56552 0.85852 0.90569 0.83815 0.02595 0.19469 0.02013 1.17449 0.81381 0.74352 0.49690 0.74904 0.89428 0.88164 -0.03365 -0.05042 -0.06144 1.17430 0.81416 0.72294 0.64400 0.91384 0.86256 0.88397 0.26645 0.11903 0.11975 1.17427 0.81416 0.72033 0.67112 0.88800 0.88764 0.89803 0.15455 0.18201 0.17454 1.17428 0.81421 0.72139 0.63926 0.86140 0.89502 0.90635 0.12073 0.14512 0.20558 1.17430 0.81423 0.72426 0.62061 0.89876 0.84728 0.91298 0.17573 0.08901 0.21026 1.17417 0.81427 0.72410 0.72662 0.93877 0.88716 0.91452 0.23162 0.16707 0.21628 0.51542 0.19185 0.52097 0.23623 0.51790 0.23613 0.51700 0.24999 0.51633 0.26989 0.50661 0.21845 0.51626 0.24652 0.51916 0.26563 0.51856 0.27270 0.51818 0.24622 0.50974 0.24320 0.51110 0.25705 0.51095 0.24724 -3.8000 -0.9212 -1.2101 4.0930 -74.8434 -65.5512 -65.4001 -2.3039 -3.3926 2.5442 -6.2452 3.0470 3.1982 -2.3039 -3.3926 2.5442 -13.2725 4.5249 2.3262 1.5783 -3.8189 -3.1157 0.2431 1.6961 1.0810 4.8377 -1182.7302 -448.5950 -378.1464 -12.6757 -29.4844 0.2113 -9.7539 -8.8640 -7.1325 -272.0877 -254.4566 -138.3790 8.3072 1.3328 6.9985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269196 0.000000 1.284710 1.287313 0.000000 3.474618 2.950143 2.516378 0.000000 3.799869 4.539243 3.521582 2.283347 0.000000 2.494000 2.437387 1.584308 1.569794 2.455980 0.000000 3.477402 3.763765 3.034095 1.558018 1.557238 2.418066 0.000000 2.811432 3.757941 2.588423 2.449653 1.560871 1.561820 2.413197 0.000000 4.838858 4.350876 3.905399 1.559694 2.446589 2.544948 2.406686 2.972730 0.000000 5.009887 5.213739 4.414010 2.462709 1.558732 2.995630 2.415579 2.533251 1.574106 0.000000 3.463444 2.876700 2.475421 2.647043 3.689498 1.539499 3.852096 2.623131 3.087592 3.757206 0.000000 3.758614 2.586185 2.661010 1.100422 3.340560 2.236168 2.286061 3.431986 2.247397 3.456797 3.029509 0.000000 4.311559 5.415773 4.315338 3.335712 1.101624 3.437892 2.270506 2.238833 3.441930 2.247952 4.674400 4.349342 0.000000 2.841140 3.473607 2.715716 2.246587 2.239031 2.699655 1.103898 2.696656 3.427920 3.432068 4.226705 2.711108 2.680624 0.000000 4.493799 4.596563 4.037133 2.227414 2.235358 3.429166 1.103962 3.426584 2.660672 2.673708 4.766106 2.703297 2.698231 1.796532 0.000000 3.613807 4.491752 3.380285 3.214926 2.231146 2.212247 3.383169 1.104252 3.322565 2.716050 2.649918 4.205815 2.749012 3.785413 4.309698 0.000000 2.234168 3.827654 2.544196 3.199474 2.214587 2.199240 2.859911 1.103009 3.988265 3.503439 3.294463 4.054811 2.506680 2.715059 3.896127 1.787965 0.000000 5.639620 4.950197 4.681894 2.183157 3.184323 3.498731 2.818186 3.978219 1.104803 2.225618 4.052927 2.491102 4.055405 3.849329 2.637296 4.394654 4.935472 0.000000 5.237264 4.526350 4.196590 2.236388 3.247726 2.765064 3.391765 3.370767 1.102745 2.249825 2.705604 2.731398 4.254671 4.333871 3.750908 3.438038 4.439645 1.773297 0.000000 5.440647 5.735379 4.878585 3.240426 2.219874 3.355639 3.385442 2.715313 2.245145 1.105132 3.759866 4.244266 2.734403 4.317386 3.762857 2.429761 3.709976 2.999876 2.435182 0.000000 5.883179 6.095820 5.338534 3.217095 2.210800 4.012786 2.861666 3.503607 2.226715 1.104856 4.831222 4.091351 2.518337 3.888641 2.693056 3.716813 4.364356 2.373215 2.978853 1.781863 0.000000 3.893139 2.602347 2.728070 2.887332 4.466792 2.194860 4.302999 3.571175 3.403839 4.429838 1.102436 2.860099 5.512867 4.647494 5.112506 3.728600 4.201131 4.169741 2.927161 4.553588 5.432313 0.000000 4.387496 3.917414 3.458817 2.954854 3.692338 2.174893 4.138465 2.837164 2.803865 3.356152 1.102459 3.491886 4.653481 4.736410 4.940865 2.537233 3.717699 3.785068 2.151769 3.112483 4.402748 1.795701 0.000000 3.376463 3.170017 2.684222 3.587073 4.280248 2.188915 4.594225 2.921829 4.110778 4.548442 1.104901 3.984053 5.135245 4.796982 5.597567 2.761146 3.311531 5.118847 3.735499 4.409878 5.650197 1.792195 1.779711 0.000000 1.9563725 0.9354864 0.8599904 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4173 LenP2D= 15143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.41D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.736770749554 -516.869256333483 -0.132485583928 -517.075622752097 -0.206366418614 -517.076509349202 -0.000886597105 -517.066731405418 0.009777943783 -517.092774195035 -0.026042789616 -517.093806950597 -0.001032755563 -517.093824658136 -0.000017707539 -517.093825258113 -0.000000599977 -517.093971553895 -0.000146295782 -517.093971855288 -0.000000301393 -517.093971850353 0.000000004936 -517.093971857909 -0.000000007556 -517.093971861203 -0.000000003295 -517.093971861810 -0.000000000606 -517.093971861860 -0.000000000050 -517.093971861846 0.000000000014 -517.093971862 17 5.152427290889e+02 -2.575097955775e+03 8.584416713012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49501906e+00 -3.62426400e-01 -4.76108010e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042469580 0.071528318 -0.040932741 0.032544959 -0.052728149 0.067989455 -0.059290099 -0.013274278 -0.021486235 0.001751595 0.001361461 0.002394062 -0.001512099 0.000153748 0.001140442 -0.013386112 -0.000659906 0.001027016 -0.001384077 -0.001256742 -0.002815476 -0.001067604 0.007624135 -0.001495485 0.001633746 -0.005077143 0.002228867 -0.005125466 0.005322045 -0.001575666 0.002637572 -0.011974734 -0.005020416 0.001564609 -0.001150823 -0.001015402 -0.001400359 0.003329536 -0.001308097 0.005801386 0.002520192 -0.001069792 -0.004864643 -0.001956088 0.001857318 -0.001447285 -0.002935431 -0.002246976 0.000922081 -0.003067102 0.003149484 0.000210614 0.000150229 0.002555764 -0.000155220 -0.002562158 0.000249205 -0.000037201 0.000496875 -0.004558612 -0.002451686 0.001071510 0.001856884 0.001506424 -0.001345678 0.003014300 -0.001613237 0.001397780 -0.001250480 0.002692521 0.003032402 -0.002687420 0.071528318 0.017464241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.106401716290 -517.107002940762 -0.000601224471 -517.106995810433 0.000007130328 -517.106994219055 0.000001591378 -517.107009954584 -0.000015735529 -517.107059046912 -0.000049092328 -517.107059378378 -0.000000331466 -517.107059331849 0.000000046529 -517.107059389371 -0.000000057522 -517.107059389274 0.000000000097 -517.107059391212 -0.000000001939 -517.107059391306 -0.000000000094 -517.107059391302 0.000000000005 -517.107059391 13 5.146367416458e+02 -2.558041150120e+03 8.503872253193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.802041 -18.798893 -14.197649 -9.971611 -9.919623 -9.912023 -9.905180 -9.904899 -9.902925 -9.900937 -9.900487 -1.106283 -0.952614 -0.817016 -0.732601 -0.672955 -0.653817 -0.622951 -0.605667 -0.533910 -0.507707 -0.487735 -0.475323 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3.028260 3.021570 3.094962 3.065309 2.940882 2.716750 2.707821 2.691448 2.742460 2.734644 2.717678 2.827164 2.774929 2.762355 2.773607 3.773629 2.967685 3.064166 2.876161 4.934021 5.328837 57.423289 57.416939 57.416270 57.413797 57.394262 57.374786 57.377465 57.374379 80.069192 105.849140 105.839514 5.146367416458D+02 PT1158.400S 2018-02-19T10:15:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C H H H H H H H H H H H H H -0.182532 -0.188779 0.060182 -0.246537 -0.123858 0.391830 -0.520998 -0.564660 -0.483347 -0.467440 -0.794585 0.292731 0.242793 0.245977 0.233012 0.213778 0.274945 0.237221 0.215213 0.208736 0.235598 0.247065 0.231848 0.241806 0.00000 -9.91202 -9.90518 -9.90490 -9.90292 -9.90094 -9.90049 -1.10628 -0.95261 -0.81702 -0.73260 -0.67295 -0.65382 -0.62295 -0.60567 -0.53391 -0.50771 -0.48774 -0.47532 -0.46500 -0.44167 -0.43357 -0.42224 -0.40102 -0.38013 -0.36791 -0.35407 -0.33304 -0.32757 -0.31761 -0.30832 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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 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 -18.80204 -18.79889 -14.19765 -9.97161 -9.91962 -9.91202 -9.90518 -9.90490 -9.90292 -9.90094 -9.90049 -1.10628 -0.95261 -0.81702 -0.73260 -0.67295 -0.65382 -0.62295 -0.60567 -0.53391 -0.50771 -0.48774 -0.47532 -0.46500 -0.44167 -0.43357 -0.42224 -0.40102 -0.38013 -0.36791 -0.35407 -0.33304 -0.32757 -0.31761 -0.30832 -0.30455 -0.29532 -0.28375 -0.27562 -0.26770 -0.24542 -0.23408 -0.12170 0.03331 0.06761 0.07632 0.09304 0.09670 0.10540 0.11295 0.11804 0.12492 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13276 0.85882 0.99134 0.92750 1.23747 0.92673 1.12446 0.39816 0.22249 0.38456 1.13276 0.85882 0.99029 0.93253 1.20025 1.10007 0.98778 0.38001 0.32176 0.30589 1.15979 0.83039 0.90486 0.64846 0.99738 0.93081 0.94143 0.20026 0.08281 0.23934 1.17438 0.81406 0.72549 0.61066 0.86104 0.87413 0.86475 0.07934 0.08965 0.15221 1.17439 0.81414 0.72678 0.56841 0.85465 0.90341 0.83759 0.02562 0.19052 0.02393 1.17457 0.81380 0.74441 0.51118 0.73273 0.88886 0.87241 -0.03956 -0.04855 -0.05461 1.17432 0.81416 0.72244 0.64808 0.91228 0.85918 0.88129 0.27149 0.11810 0.11922 1.17428 0.81416 0.72046 0.67298 0.88693 0.88854 0.89413 0.15621 0.17754 0.17581 1.17431 0.81422 0.72130 0.64579 0.85307 0.89177 0.90450 0.11430 0.15081 0.20419 1.17433 0.81424 0.72370 0.63097 0.89426 0.84220 0.90890 0.16753 0.09205 0.20986 1.17420 0.81428 0.72429 0.73202 0.93387 0.88104 0.91076 0.22331 0.17051 0.21363 0.51542 0.19661 0.51827 0.24149 0.51439 0.23330 0.51441 0.25539 0.51422 0.27279 0.50667 0.21697 0.51478 0.25242 0.51703 0.26282 0.51576 0.27785 0.51603 0.25311 0.50747 0.24044 0.50996 0.26489 0.50854 0.25679 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.204278 -0.210151 0.064452 -0.245714 -0.119438 0.404781 -0.520563 -0.561032 -0.474275 -0.458049 -0.777915 0.287967 0.240235 0.252309 0.230201 0.212985 0.276368 0.232799 0.220150 0.206391 0.230862 0.252096 0.225150 0.234669 0.00000 -1.57620972e+00 -3.69214110e-01 -5.23576529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0063 -0.9384 -1.3308 4.3246 -75.1465 -66.8867 -64.5405 -1.9291 -4.0671 1.8523 -6.2886 1.9712 4.3174 -1.9291 -4.0671 1.8523 -14.8278 3.0509 2.7640 -1.2909 -1.5014 -5.6838 2.0120 1.3273 0.1454 3.5255 -1210.5892 -480.2273 -366.2932 -1.3212 -44.4702 3.4366 -13.8941 -12.9195 -11.2414 -286.9164 -251.2157 -142.0192 4.4340 -2.8710 9.2289 0 -517.1070594 7.004E-9 6.208E-5 -4.6754156,1.4655361,3.2098795,-1.4342045,-3.0237692,1.377145 C01 [X(C8H13N1O2)] -1.5762097 -0.3692141 -0.5235765 @ 0.000071640 0.000184973 -0.000023872 0.000041297 0.000029159 0.000013660 -0.000149413 -0.000321137 0.000021465 -0.000149375 0.000000035 0.000047041 0.000069960 -0.000048940 0.000007641 0.000138239 0.000056316 -0.000038021 0.000045321 -0.000022533 0.000056122 -0.000117051 0.000052254 -0.000073496 0.000023830 0.000013823 0.000008840 -0.000023404 0.000009274 -0.000015143 0.000034604 0.000102587 -0.000026650 0.000017061 -0.000001412 -0.000006087 -0.000003133 -0.000001388 -0.000002074 0.000004845 -0.000031707 -0.000007563 -0.000009744 -0.000037707 0.000000944 0.000024939 -0.000004121 -0.000010497 -0.000010290 -0.000009289 0.000032285 -0.000017979 -0.000000738 0.000002973 -0.000027376 0.000025232 0.000031087 0.000012031 0.000003554 -0.000017969 0.000020542 0.000003522 -0.000005944 0.000010804 -0.000009987 -0.000004824 0.000008214 -0.000026210 0.000022249 -0.000015562 0.000034439 -0.000012167 142.09109999999998 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000260714 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32746.inp" -scrdir="/scratch/" chk=000260714-Freq.chk nprocshared=4 mem=3GB #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 000260714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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 (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| 0.000437 0.000120 0.055133 0.015182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.9101206102 136 316 136 42 42 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269195 0.000000 1.284710 1.287312 0.000000 3.474619 2.950143 2.516379 0.000000 3.799869 4.539243 3.521582 2.283347 0.000000 2.494000 2.437387 1.584308 1.569793 2.455979 0.000000 3.477402 3.763766 3.034096 1.558019 1.557238 2.418066 0.000000 2.811433 3.757941 2.588424 2.449653 1.560870 1.561820 2.413197 0.000000 4.838858 4.350876 3.905400 1.559694 2.446589 2.544948 2.406687 2.972731 0.000000 5.009887 5.213739 4.414010 2.462708 1.558731 2.995629 2.415579 2.533251 1.574106 0.000000 3.463444 2.876700 2.475421 2.647044 3.689498 1.539499 3.852097 2.623132 3.087592 3.757206 0.000000 3.758614 2.586185 2.661010 1.100421 3.340559 2.236167 2.286061 3.431986 2.247397 3.456797 3.029509 0.000000 4.311559 5.415773 4.315339 3.335712 1.101625 3.437892 2.270506 2.238833 3.441930 2.247951 4.674400 4.349342 0.000000 2.841140 3.473606 2.715716 2.246587 2.239031 2.699655 1.103898 2.696657 3.427920 3.432068 4.226705 2.711107 2.680625 0.000000 4.493799 4.596563 4.037133 2.227414 2.235358 3.429165 1.103961 3.426584 2.660672 2.673707 4.766105 2.703296 2.698231 1.796531 0.000000 3.613807 4.491752 3.380285 3.214926 2.231146 2.212247 3.383169 1.104252 3.322565 2.716049 2.649918 4.205815 2.749012 3.785413 4.309697 0.000000 2.234169 3.827654 2.544196 3.199474 2.214586 2.199240 2.859911 1.103009 3.988266 3.503439 3.294463 4.054811 2.506681 2.715060 3.896127 1.787965 0.000000 5.639620 4.950197 4.681894 2.183156 3.184323 3.498730 2.818186 3.978219 1.104803 2.225619 4.052927 2.491101 4.055405 3.849328 2.637296 4.394653 4.935472 0.000000 5.237264 4.526350 4.196590 2.236387 3.247726 2.765064 3.391765 3.370768 1.102745 2.249825 2.705605 2.731397 4.254671 4.333871 3.750907 3.438038 4.439645 1.773296 0.000000 5.440648 5.735379 4.878585 3.240426 2.219874 3.355639 3.385442 2.715313 2.245145 1.105132 3.759866 4.244266 2.734403 4.317386 3.762856 2.429761 3.709976 2.999876 2.435183 0.000000 5.883179 6.095820 5.338534 3.217094 2.210800 4.012786 2.861666 3.503606 2.226715 1.104856 4.831222 4.091351 2.518337 3.888641 2.693056 3.716812 4.364356 2.373216 2.978853 1.781862 0.000000 3.893138 2.602346 2.728069 2.887332 4.466791 2.194860 4.302999 3.571175 3.403839 4.429838 1.102436 2.860098 5.512867 4.647493 5.112505 3.728599 4.201131 4.169740 2.927161 4.553588 5.432312 0.000000 4.387496 3.917415 3.458817 2.954854 3.692338 2.174893 4.138466 2.837165 2.803865 3.356152 1.102460 3.491886 4.653481 4.736411 4.940865 2.537233 3.717699 3.785068 2.151770 3.112483 4.402748 1.795702 0.000000 3.376463 3.170017 2.684222 3.587073 4.280248 2.188916 4.594226 2.921829 4.110778 4.548442 1.104901 3.984053 5.135245 4.796982 5.597567 2.761146 3.311531 5.118847 3.735500 4.409879 5.650197 1.792195 1.779712 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,7,8,5,4,6,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s4s5;s5s6;s4;s5s9;s6;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9563724 0.9354863 0.8599903 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= 4278 NPrTT= 21591 LenC2= 4173 LenP2D= 15143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.41D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.732631361917 -516.866292089899 -0.133660727982 -517.046046779267 -0.179754689368 -516.046421765023 0.999625014245 -516.972014666810 -0.925592901788 -517.102770349176 -0.130755682365 -517.105970248519 -0.003199899343 -517.107065257573 -0.001095009054 -517.107106729960 -0.000041472387 -517.107110465119 -0.000003735159 -517.107080437093 0.000030028026 -517.107080580918 -0.000000143825 -517.107079989046 0.000000591871 -517.107080713851 -0.000000724804 -517.107080732360 -0.000000018510 -517.107080732938 -0.000000000578 -517.107080732990 -0.000000000052 -517.107080733000 -0.000000000010 -517.107080733 18 5.146366486444e+02 -2.558041066846e+03 8.503872168582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691235. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.58D+02 8.19D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 2.37D+02 4.32D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 3.41D-01 9.09D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 1.19D-04 1.35D-03. 39 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 1.01D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 6.29D-13 7.75D-08. 1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 2.29D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.323 -0.447 92.661 -1.608 -4.640 85.253 158.094 -1.103 192.290 -10.230 -39.431 164.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.600S 2018-02-19T10:19:01.000+01:00 -18.80204 -18.79890 -14.19764 -9.97161 -9.91962 -9.91203 -9.90518 -9.90490 -9.90292 -9.90095 -9.90049 -1.10628 -0.95261 -0.81702 -0.73260 -0.67295 -0.65382 -0.62295 -0.60567 -0.53391 -0.50771 -0.48774 -0.47532 -0.46500 -0.44167 -0.43357 -0.42224 -0.40103 -0.38013 -0.36791 -0.35407 -0.33304 -0.32757 -0.31760 -0.30832 -0.30455 -0.29532 -0.28375 -0.27562 -0.26770 -0.24542 -0.23408 -0.12171 0.03333 0.06760 0.07632 0.09305 0.09670 0.10541 0.11296 0.11804 0.12492 0.12765 0.14341 0.15214 0.15630 0.16149 0.17340 0.17748 0.18880 0.19492 0.19537 0.21100 0.22426 0.23482 0.24223 0.25111 0.25559 0.27521 0.28152 0.29247 0.30011 0.31405 0.34350 0.35182 0.36875 0.38154 0.40213 0.40672 0.40884 0.43348 0.44031 0.45139 0.46050 0.47230 0.49358 0.49630 0.51238 0.53350 0.53429 0.54924 0.58948 0.62879 0.64094 0.65163 0.69557 0.75315 0.76870 0.78809 0.80764 0.81908 0.87258 0.90934 0.92881 0.94580 0.99188 1.02143 1.02755 1.05475 1.09012 1.09110 1.12415 1.14169 1.17195 1.18229 1.19657 1.23974 1.24526 1.26893 1.36157 1.37548 1.42183 1.45770 1.62941 1.72062 22.44339 22.55349 22.59482 22.62281 22.64115 22.65467 22.66857 22.67164 31.31371 41.46698 41.54545 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.204295 -0.210152 0.064396 -0.245782 -0.119583 0.405220 -0.520681 -0.561168 -0.474563 -0.457924 -0.777904 0.287948 0.240271 0.252324 0.230277 0.213030 0.276360 0.232891 0.220233 0.206391 0.230857 0.252079 0.225127 0.234646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.204295 -0.210152 0.064396 0.042166 0.120688 0.405220 -0.038079 -0.071778 -0.021439 -0.020675 -0.066052 0.00000 -1.58318718e+00 4.83687690e-01 3.93127748e-01 1.00323478e+02 -4.47360751e-01 9.26609534e+01 -1.60752600e+00 -4.63973673e+00 8.52525536e+01 -19.0115 -15.3944 -0.0011 -0.0007 -0.0007 11.4853 31.8140 98.6900 178.6899 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 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 31.7891 98.5437 178.6762 220.7623 237.5904 312.7757 326.0399 346.8915 402.5064 438.3801 462.3287 509.3378 573.4292 665.6319 703.4512 758.2181 768.7082 789.9833 805.8657 841.6811 888.4596 910.1335 926.5729 938.8253 954.9609 966.3310 985.7326 1004.1226 1051.4230 1081.1939 1106.3130 1109.6348 1132.7162 1172.0819 1184.8139 1207.4800 1220.2054 1224.1588 1243.3155 1258.1605 1270.7521 1290.3221 1295.7257 1314.6516 1319.7767 1386.1833 1397.1543 1460.0759 1463.8802 1472.5199 1475.3571 1486.3561 1502.7606 2998.8962 3000.7608 3015.9905 3018.3717 3020.7880 3055.0088 3072.3035 3078.9144 3084.2718 3088.6838 3090.4015 3092.0560 3113.7247 9.6109 3.0712 3.3723 1.3241 2.7332 3.0702 2.3648 2.6797 2.0088 2.5391 2.7732 3.4616 4.1247 6.6464 3.5209 6.9051 3.7481 3.6666 1.4027 2.4163 2.5716 1.7423 2.6572 1.8630 2.0438 1.7453 1.7589 1.4433 1.4904 1.5112 1.2653 1.2826 1.5835 1.4820 2.1515 3.8358 4.4780 1.3853 1.4727 1.5079 1.4049 1.6887 1.4888 1.5950 1.5795 1.4375 4.0864 1.0906 1.0749 1.0652 1.0791 1.0825 1.0879 1.0371 1.0587 1.0609 1.0612 1.0626 1.1032 1.0906 1.1033 1.1015 1.1061 1.0912 1.0982 1.1000 0.0057 0.0176 0.0634 0.0380 0.0909 0.1770 0.1481 0.1900 0.1918 0.2875 0.3492 0.5291 0.7991 1.7350 1.0265 2.3389 1.3049 1.3482 0.5367 1.0086 1.1960 0.8503 1.3441 0.9674 1.0981 0.9602 1.0069 0.8574 0.9707 1.0409 0.9124 0.9305 1.1971 1.1995 1.7795 3.2951 3.9283 1.2231 1.3413 1.4064 1.3366 1.6566 1.4727 1.6241 1.6209 1.6275 4.6999 1.3698 1.3572 1.3608 1.3839 1.4090 1.4475 5.4955 5.6170 5.6859 5.6962 5.7129 6.0666 6.0652 6.1624 6.1735 6.2172 6.1400 6.1861 6.2838 0.0103 1.6684 2.7251 0.5644 1.7364 1.2960 1.7207 0.6555 1.6376 0.3541 0.9602 1.8600 2.3433 0.4029 0.7775 19.7257 13.4081 2.9024 1.9739 6.0739 4.1241 2.3330 2.2016 0.9465 0.7573 1.4636 4.1820 0.3302 0.5416 4.7794 11.1206 4.4315 4.3443 3.3811 8.3347 42.1919 23.4106 9.9538 2.1227 3.9275 2.8391 6.4060 3.0454 9.4076 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