Gaussian 09 GINC-KIMIK2025 CBGUSER 000284217 EM64L-G09RevD.01 30-Mar-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 202.1445999999999 0 1 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23319.inp" -scrdir="/scratch/" chk=000284217.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284217 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 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 10 16 4 6 10 8 9 6 7 17 18 19 20 8 21 22 11 12 13 14 15 23 14 16 15 24 25 26 27 1.22 1.2083 1.4082 1.4958 1.4296 1.4337 1.4216 1.5287 1.5314 1.1069 1.1095 1.1139 1.1187 1.5028 1.1093 1.1115 1.3836 1.447 1.4195 1.4639 1.4127 1.0909 1.3542 1.5093 1.3789 1.0954 1.0922 1.0889 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 8 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 4 4 7 4 4 12 1 1 3 8 8 15 9 9 14 9 9 15 10 10 12 11 11 13 2 2 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 8 9 9 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 7 11 11 12 13 13 3 14 14 15 23 23 14 16 16 15 24 24 12 25 25 13 26 26 12 27 27 120.2173 122.685 117.0978 120.7404 119.4486 119.8097 110.0703 109.7988 110.2953 110.6267 110.0318 105.9452 111.1163 108.3283 108.3822 111.0852 111.0826 106.6827 111.2477 109.7489 110.2276 110.6223 109.1403 105.7075 120.4179 119.3119 120.2702 118.8181 118.8115 122.3687 118.5813 125.6145 115.796 120.9941 120.22 118.7849 120.985 121.3851 117.6288 120.8886 119.0279 120.0751 122.2195 114.2017 123.5787 120.1784 119.2734 120.5459 123.5808 121.9197 114.4979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 4 4 4 10 10 10 4 4 6 6 3 3 9 9 3 3 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 21 21 22 22 4 4 7 7 4 4 13 13 4 4 12 12 1 1 3 3 8 8 23 23 9 9 16 16 9 9 14 14 9 9 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 4 4 4 4 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 8 9 8 9 5 19 20 5 19 20 1 14 1 14 7 11 7 11 12 13 12 13 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 4 11 4 11 4 11 15 23 15 23 14 16 14 16 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 2 27 2 27 11 26 11 26 2.5001 -177.9243 -177.4567 2.119 -31.1276 91.1617 -153.4497 148.8315 -88.8792 26.5094 178.4329 -2.5519 -1.5251 177.4901 0.3102 -179.7145 -179.2639 0.7114 -0.259 -179.8016 179.3207 -0.222 56.0889 -64.5878 176.8321 178.1042 57.4276 -61.1526 -65.5084 173.815 55.2348 -53.2629 -176.0218 67.9483 -174.7859 62.4551 -53.5747 68.4912 -54.2677 -170.2976 25.7191 -154.2559 147.9742 -32.0008 -96.1261 83.8988 -0.5144 179.8565 179.4609 -0.1682 -1.0335 178.5755 178.492 -1.8989 -0.4799 178.4625 179.9945 -1.0631 -179.8486 0.0501 1.2151 -178.8862 -0.1838 -179.6274 179.4505 0.0069 0.5217 -179.3675 -179.1016 1.0092 35.971 -144.4732 -144.4073 35.1485 0.6901 -179.8735 -178.2412 1.1952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 7021 NPrTT= 36415 LenC2= 6552 LenP2D= 22653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00658 0.00709 0.01067 0.01235 0.01357 0.01426 0.01546 0.01625 0.01821 0.01868 0.01995 0.02060 0.02101 0.02124 0.02188 0.02488 0.03293 0.03391 0.04549 0.05071 0.05619 0.06061 0.06541 0.07694 0.07840 0.09156 0.09382 0.10108 0.11997 0.15411 0.15857 0.15999 0.16002 0.16071 0.18894 0.20257 0.22140 0.22466 0.23456 0.23591 0.24724 0.24855 0.24864 0.26063 0.27815 0.28171 0.29197 0.31005 0.31712 0.32163 0.32214 0.32438 0.32476 0.32653 0.32682 0.32938 0.33235 0.34166 0.34539 0.34701 0.34949 0.35023 0.36412 0.38961 0.39519 0.41087 0.41844 0.43246 0.46638 0.47383 0.49429 0.52390 0.72834 0.98463 RFO step: Lambda=-2.28777098D-06. 1 2 3 0.00163042 0.00000603 0.00000000 0.00000487 0.00000285 0.00000285 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 R29 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 2.40871 2.37795 2.66854 2.81850 2.69181 2.70694 2.72575 2.89766 2.91171 2.08781 2.09043 2.09443 2.08256 2.87494 2.08804 2.09714 2.65749 2.75752 2.69366 2.75691 2.67856 2.07281 2.61827 2.82394 2.64855 2.06369 2.07025 2.06827 2.11506 2.10973 2.15770 2.01551 2.09682 2.09041 2.09596 1.91363 1.89824 1.91589 1.93554 1.92264 1.87744 1.94698 1.89156 1.85880 1.92954 1.96746 1.86538 1.93083 1.93695 1.90283 1.91519 1.91716 1.85951 2.10769 2.07041 2.10506 2.05936 2.08036 2.14345 2.11378 2.15819 2.01117 2.12561 2.06875 2.08883 2.09618 2.18018 2.00682 2.10221 2.06670 2.11427 2.15138 2.01202 2.11975 2.09176 2.09550 2.09590 2.22050 2.09443 1.96825 0.01527 -3.12287 3.13164 -0.00651 -0.52254 1.60570 -2.67599 2.64233 -1.51262 0.48887 -3.11171 0.01901 0.00590 3.13661 0.01537 -3.13452 -3.12968 0.00361 -0.00580 3.12857 3.13924 -0.00958 0.97647 -1.12969 3.06688 3.09556 0.98940 -1.09721 -1.13785 3.03917 0.95256 -0.93591 -3.06615 1.17413 -3.03242 1.12053 -0.92237 1.17433 -0.95591 -2.99881 0.45809 -2.67504 2.60104 -0.53209 -1.64342 1.50663 0.00674 -3.13198 3.14005 0.00133 0.00422 -3.13629 -3.12987 0.01280 0.00535 -3.13847 3.13936 -0.00446 3.10979 -0.02307 -0.02061 3.12971 -0.01106 3.13767 3.12762 -0.00683 0.00955 -3.14130 -3.13302 -0.00068 0.00068 3.14122 -3.13988 0.00066 0.00477 3.13922 -3.13454 -0.00008 0.00024 0.00021 -0.00006 -0.00003 0.00009 0.00003 0.00000 0.00007 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00000 -0.00002 0.00000 0.00007 0.00007 0.00004 -0.00004 -0.00007 0.00004 0.00005 0.00017 0.00011 -0.00003 0.00004 0.00002 0.00013 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00013 -0.00009 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00019 0.00014 -0.00022 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00017 0.00022 -0.00018 -0.00013 0.00000 0.00002 -0.00001 0.00001 0.00011 0.00006 0.00010 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00035 0.00023 0.00023 -0.00008 0.00053 0.00011 0.00005 0.00019 0.00000 0.00003 -0.00007 0.00002 -0.00010 -0.00001 0.00004 -0.00002 0.00022 -0.00016 0.00015 -0.00012 -0.00005 -0.00005 0.00038 0.00004 -0.00004 0.00002 -0.00021 0.00001 -0.00022 -0.00044 0.00010 0.00033 0.00035 0.00002 -0.00037 0.00003 -0.00004 0.00012 0.00003 -0.00007 -0.00006 0.00010 -0.00030 -0.00026 0.00008 0.00015 0.00021 -0.00004 -0.00003 -0.00006 -0.00001 0.00014 0.00000 -0.00011 0.00020 -0.00009 -0.00012 0.00019 -0.00007 0.00090 -0.00061 -0.00027 0.00005 0.00012 -0.00017 0.00018 -0.00089 0.00071 0.00010 0.00020 -0.00030 0.00008 -0.00014 0.00006 -0.00017 0.00013 0.00004 -0.00017 -0.00023 0.00040 -0.00055 -0.00044 -0.00099 -0.00087 0.00002 -0.00003 -0.00006 0.00042 0.00038 0.00034 -0.00360 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-0.00004 0.00006 -0.00007 -0.00007 -0.00003 -0.00006 0.00002 -0.00004 0.00001 -0.00006 0.00020 0.00009 0.00008 -0.00020 0.00008 0.00010 0.00003 0.00023 0.00004 0.00040 0.00043 -0.00011 -0.00035 -0.00019 -0.00005 0.00023 0.00004 0.00002 -0.00003 -0.00013 0.00000 0.00010 0.00003 0.00012 0.00022 0.00005 0.00006 -0.00050 -0.00010 0.00025 -0.00001 0.00002 -0.00024 0.00008 -0.00005 -0.00019 0.00025 0.00021 0.00000 -0.00020 -0.00031 0.00031 0.00005 0.00003 -0.00011 0.00008 -0.00020 0.00065 -0.00045 -0.00014 -0.00027 0.00040 -0.00007 0.00009 -0.00004 0.00006 -0.00011 0.00005 0.00017 0.00040 -0.00057 -0.00057 -0.00034 -0.00222 -0.00199 0.00130 0.00147 0.00106 0.00282 0.00299 0.00258 -0.00620 0.00689 -0.00775 0.00534 -0.00081 -0.00050 -0.00103 -0.00072 -0.00206 0.00025 -0.00183 0.00048 -0.00078 -0.00099 -0.00043 -0.00090 -0.00111 -0.00055 -0.00079 -0.00099 -0.00043 -0.00056 -0.00069 -0.00093 -0.00053 -0.00066 -0.00091 -0.00057 -0.00070 -0.00095 0.00130 0.00099 0.00156 0.00125 0.00154 0.00122 0.00046 0.00076 0.00077 0.00107 0.00068 0.00129 -0.00172 -0.00111 0.00004 0.00034 0.00247 0.00277 0.00514 0.00708 -0.00833 -0.00639 0.00006 0.00069 -0.00024 0.00039 0.00475 0.00270 0.00420 0.00215 -0.00369 -0.00345 -0.00311 -0.00286 -0.00031 -0.00095 -0.00062 -0.00125 2.40843 2.37771 2.66843 2.81848 2.69162 2.70689 2.72559 2.89766 2.91171 2.08777 2.09049 2.09436 2.08249 2.87492 2.08799 2.09716 2.65745 2.75753 2.69360 2.75712 2.67865 2.07288 2.61807 2.82402 2.64865 2.06371 2.07048 2.06831 2.11547 2.11016 2.15759 2.01515 2.09663 2.09036 2.09619 1.91367 1.89826 1.91586 1.93541 1.92264 1.87753 1.94701 1.89168 1.85902 1.92959 1.96753 1.86487 1.93073 1.93720 1.90282 1.91522 1.91691 1.85960 2.10764 2.07021 2.10531 2.05956 2.08036 2.14325 2.11347 2.15850 2.01122 2.12564 2.06863 2.08891 2.09598 2.18083 2.00638 2.10208 2.06644 2.11467 2.15131 2.01211 2.11971 2.09182 2.09539 2.09595 2.22067 2.09483 1.96768 0.01470 -3.12322 3.12942 -0.00850 -0.52123 1.60717 -2.67493 2.64515 -1.50964 0.49145 -3.11790 0.02590 -0.00185 -3.14123 0.01456 -3.13502 -3.13072 0.00289 -0.00786 3.12882 3.13741 -0.00909 0.97569 -1.13068 3.06645 3.09466 0.98830 -1.09776 -1.13864 3.03818 0.95213 -0.93648 -3.06684 1.17320 -3.03295 1.11987 -0.92328 1.17375 -0.95662 -2.99976 0.45939 -2.67405 2.60260 -0.53084 -1.64189 1.50786 0.00720 -3.13122 3.14081 0.00239 0.00490 -3.13500 -3.13159 0.01169 0.00539 -3.13813 -3.14136 -0.00169 3.11493 -0.01600 -0.02894 3.12332 -0.01100 3.13836 3.12738 -0.00644 0.01430 -3.13860 -3.12882 0.00147 -0.00301 3.13777 3.14019 -0.00221 0.00445 3.13828 -3.13515 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000063 0.009833 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.366069e-06 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 R29 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 10 16 4 6 10 8 9 6 7 17 18 19 20 8 21 22 11 12 13 14 15 23 14 16 15 24 25 26 27 1.2746 1.2584 1.4121 1.4915 1.4244 1.4325 1.4424 1.5334 1.5408 1.1048 1.1062 1.1083 1.102 1.5214 1.1049 1.1098 1.4063 1.4592 1.4254 1.4589 1.4174 1.0969 1.3855 1.4944 1.4016 1.0921 1.0955 1.0945 1.1192 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 6 3 3 8 6 6 6 7 7 17 3 3 3 5 5 19 5 5 5 8 8 21 4 4 7 4 4 12 1 1 3 8 8 15 9 9 14 9 9 15 10 10 12 11 11 13 2 2 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 8 9 9 7 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 7 11 11 12 13 13 3 14 14 15 23 23 14 16 16 15 24 24 12 25 25 13 26 26 12 27 27 120.8784 123.6272 115.48 120.1388 119.7714 120.0895 109.6431 108.7609 109.7722 110.898 110.1591 107.5692 111.5535 108.3782 106.5012 110.5547 112.7274 106.8781 110.6286 110.9789 109.0241 109.7324 109.8451 106.5422 120.7618 118.6256 120.6108 117.9924 119.1958 122.8105 121.1105 123.6549 115.2315 121.7884 118.5304 119.681 120.102 124.9154 114.9826 120.4479 118.4134 121.1385 123.2648 115.2803 121.453 119.8488 120.0634 120.0865 127.2253 120.0019 112.7727 -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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 6 6 10 10 4 4 4 10 10 10 4 4 6 6 3 3 9 9 3 3 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 21 21 22 22 4 4 7 7 4 4 13 13 4 4 12 12 1 1 3 3 8 8 23 23 9 9 16 16 9 9 14 14 9 9 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 4 4 4 4 6 6 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 8 9 8 9 5 19 20 5 19 20 1 14 1 14 7 11 7 11 12 13 12 13 3 19 20 3 19 20 3 19 20 8 21 22 8 21 22 8 21 22 4 11 4 11 4 11 15 23 15 23 14 16 14 16 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 2 27 2 27 11 26 11 0.875 -178.9273 179.4295 -0.3728 -29.9391 91.9999 -153.3231 151.3942 -86.6668 28.0102 -178.2878 1.0889 0.3379 -180.2854 0.8806 -179.5949 -179.3176 0.2068 -0.3323 179.2538 179.8652 -0.5487 55.9473 -64.7265 175.7193 177.3626 56.6887 -62.8655 -65.1943 174.1319 54.5777 -53.6239 -175.6776 67.2727 -173.7446 64.2016 -52.848 67.284 -54.7698 -171.8194 26.2465 -153.2685 149.0285 -30.4865 -94.1613 86.3237 0.3862 -179.4491 179.9115 0.0761 0.2418 -179.6964 -179.3283 0.7335 0.3068 -179.8209 -180.1281 -0.2557 178.1778 -1.3219 -1.1811 179.3192 -0.6339 179.775 179.1996 -0.3915 0.5473 -179.983 -179.5086 -0.0389 0.0389 179.9787 180.0979 0.0377 0.2731 179.8641 -179.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.867673 0.000000 2.280560 5.110053 0.000000 3.575504 4.409747 1.408160 0.000000 4.098326 7.140147 2.494367 2.852160 0.000000 2.707362 6.594257 1.495826 2.518053 1.528662 0.000000 5.000955 6.820786 2.915604 2.548625 1.531441 2.507766 0.000000 4.750061 5.388113 2.470290 1.433706 2.504328 2.894969 1.502763 0.000000 4.098065 3.019673 2.443775 1.421551 4.248617 3.818379 3.848981 2.470359 0.000000 1.219982 4.807749 1.429621 2.490179 3.746588 2.495896 4.342518 3.796635 2.879640 0.000000 5.978265 5.292970 3.722101 2.431447 3.758808 4.278247 2.503723 1.383553 2.817896 4.921328 0.000000 3.599623 2.399041 2.811676 2.469351 5.093273 4.306688 5.017573 3.785218 1.447004 2.467913 4.264542 0.000000 5.516469 2.912090 3.732239 2.445573 5.084899 4.963302 4.321054 2.818389 1.419518 4.298734 2.419894 2.511610 0.000000 2.389808 3.505514 2.451144 2.830743 4.898185 3.816890 5.198237 4.264225 2.438294 1.463859 5.078248 1.354202 3.741949 0.000000 6.303953 4.213560 4.221325 2.813222 4.897222 5.147093 3.810905 2.433734 2.434401 5.129016 1.412733 3.769458 1.378947 4.872597 0.000000 4.840768 1.208334 4.320237 3.864716 6.571923 5.814442 6.392647 5.048220 2.578069 3.829919 5.231008 1.509271 2.994595 2.451001 4.373438 0.000000 4.730907 8.239553 3.449952 3.923273 1.106869 2.169840 2.182834 3.464915 5.333555 4.598712 4.634231 6.150488 6.149184 5.859492 5.869327 7.641862 0.000000 4.259644 7.010830 2.800037 3.082043 1.109473 2.178139 2.177214 2.830196 4.331293 3.896736 3.951738 5.123487 5.129010 4.949332 4.982891 6.547499 1.769412 0.000000 3.091781 7.082889 2.127503 3.029527 2.191537 1.113926 2.809450 3.301327 4.279857 2.986945 4.622153 4.756487 5.378269 4.262018 5.517119 6.226121 2.511822 3.109539 0.000000 2.291699 7.081323 2.131766 3.385073 2.195137 1.118708 3.491712 3.916269 4.550569 2.564716 5.293033 4.771466 5.796249 4.008182 6.100685 6.244963 2.538263 2.509403 1.791036 0.000000 5.979182 7.435887 3.911116 3.412297 2.173423 3.471515 1.109254 2.159388 4.585809 5.323352 2.667243 5.843699 4.816296 6.125576 4.053183 7.150186 2.536780 2.476402 3.831899 4.338883 0.000000 5.346806 7.359308 3.377185 3.103622 2.181247 2.824919 1.111508 2.142217 4.360893 4.759247 2.973390 5.496363 4.806796 5.645641 4.259675 6.854191 2.488765 3.096458 2.671775 3.851949 1.770163 0.000000 6.894478 6.281978 4.615504 3.427651 4.131715 4.920911 2.713479 2.150235 3.908506 5.897873 1.090867 5.355284 3.396695 6.148021 2.161009 6.290928 4.826249 4.340775 5.199814 5.946085 2.473879 3.053859 0.000000 6.149124 2.183400 4.612842 3.435545 6.142219 5.937993 5.416038 3.913496 2.173436 4.937030 3.415171 2.738570 1.095363 4.085787 2.148299 2.619160 7.218389 6.133303 6.348189 6.706923 5.885945 5.885635 4.300174 0.000000 2.622025 3.791461 3.410689 3.920679 5.828486 4.647361 6.243916 5.354172 3.454193 2.155580 6.157377 2.159327 4.665242 1.092158 5.874422 2.692357 6.733670 5.845298 5.044220 4.644344 7.180808 6.667905 7.232059 4.837994 0.000000 7.379741 4.635457 5.310139 3.902001 5.854754 6.204491 4.667828 3.409510 3.424836 6.195107 2.164686 4.656514 2.147877 5.845043 1.088882 5.013109 6.778889 5.909961 6.547205 7.169085 4.733901 5.058506 2.470457 2.481370 6.803085 0.000000 4.961719 2.022414 4.860448 4.626858 7.255778 6.316520 7.163098 5.886929 3.458041 4.122401 6.161153 2.208886 3.979061 2.685582 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.96796 0.84152 1.28151 1.09786 1.03820 0.40481 0.23570 0.37760 1.13248 0.85918 0.97748 0.85399 1.30874 1.08074 1.00314 0.38423 0.24999 0.31235 1.15925 0.83093 0.82550 0.74554 0.96730 0.97150 1.12784 0.13776 0.06379 0.42046 1.17431 0.81369 0.75451 0.41535 0.94589 0.83816 0.80759 -0.04982 0.03818 0.19919 1.17424 0.81426 0.72080 0.63496 0.91198 0.85848 0.90609 0.19304 0.04347 0.16887 1.17431 0.81426 0.73161 0.63360 0.74076 0.94767 0.94439 0.04886 0.14134 0.20153 1.17422 0.81419 0.72055 0.65397 0.87710 0.89859 0.91719 0.12159 0.16146 0.21294 1.17430 0.81392 0.75244 0.35106 0.90281 0.92347 0.79371 -0.13892 -0.20178 0.21549 1.17424 0.81379 0.74791 0.43897 0.90066 0.92991 0.81725 -0.19177 -0.11849 0.22721 1.17443 0.81398 0.79060 0.20586 0.91064 0.85114 0.77581 0.10638 0.08159 0.16272 1.17436 0.81399 0.75173 0.57741 0.93595 0.93698 0.75618 0.15086 0.10286 0.23821 1.17436 0.81378 0.75951 0.40993 0.91192 0.94420 0.75754 -0.11965 -0.15095 0.22459 1.17434 0.81396 0.75184 0.57292 0.97050 0.91362 0.74831 0.16734 0.04891 0.22503 1.17433 0.81392 0.74901 0.60619 0.91011 0.95931 0.76694 0.19148 0.06411 0.23724 1.17434 0.81409 0.75046 0.52793 0.91874 0.94830 0.76799 -0.02056 0.14778 0.24769 1.17457 0.81382 0.79715 0.48800 0.93204 0.83811 0.74308 0.14488 0.10838 0.13058 0.51175 0.26747 0.51041 0.26254 0.50973 0.25600 0.50066 0.23086 0.51186 0.25428 0.50950 0.26299 0.51852 0.23770 0.51037 0.21126 0.50984 0.23284 0.51854 0.24578 0.51754 0.29734 -2.8656 -2.2151 1.0839 3.7806 -85.8653 -100.1687 -93.7757 9.0244 4.4822 -0.4386 7.4046 -6.8988 -0.5058 9.0244 4.4822 -0.4386 -46.7582 -82.1260 0.6682 17.0554 28.8242 17.9608 1.9110 8.2950 1.0369 -2.3360 -2515.4178 -1880.7660 -139.9016 109.2669 65.2865 66.4425 5.1019 -10.1995 8.9504 -645.1508 -427.4116 -333.5829 -3.8992 2.5305 3.4246 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 0 202.1445999999999 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036100 0.000000 2.351592 5.230228 0.000000 3.653389 4.522739 1.412129 0.000000 4.160950 7.326925 2.501225 2.869314 0.000000 2.736592 6.714957 1.491483 2.525960 1.533378 0.000000 5.060235 6.969187 2.920939 2.568210 1.540810 2.512726 0.000000 4.816224 5.509485 2.465222 1.432453 2.518000 2.897172 1.521354 0.000000 4.192142 3.096931 2.469294 1.442406 4.285332 3.845135 3.890539 2.490828 0.000000 1.274634 4.944451 1.424444 2.500206 3.744805 2.466070 4.341478 3.795713 2.917936 0.000000 6.065172 5.391508 3.735687 2.441254 3.793646 4.303304 2.543813 1.406282 2.829371 4.941160 0.000000 3.671792 2.468143 2.829179 2.487090 5.120686 4.319731 5.054579 3.806180 1.459214 2.503100 4.287760 0.000000 5.616519 2.965930 3.763030 2.473502 5.134436 4.999268 4.377159 2.855913 1.425422 4.342755 2.439463 2.532840 0.000000 2.411259 3.628772 2.434979 2.832111 4.890005 3.785939 5.202135 4.264515 2.465159 1.458896 5.097114 1.385527 3.782630 0.000000 6.409941 4.297387 4.251789 2.839727 4.942070 5.183374 3.859030 2.467151 2.453765 5.173088 1.417433 3.806738 1.401551 4.918527 0.000000 4.838449 1.258355 4.318785 3.898003 6.594802 5.807009 6.454005 5.106175 2.618899 3.816044 5.313873 1.494364 3.087080 2.429345 4.488119 0.000000 4.754284 8.412176 3.443127 3.934963 1.104820 2.159072 2.192983 3.481309 5.365634 4.573007 4.677963 6.167829 6.198895 5.832421 5.918982 7.652633 0.000000 4.349328 7.254323 2.797468 3.080295 1.106209 2.173144 2.184628 2.829413 4.346596 3.904930 3.968083 5.133086 5.158998 4.936312 5.009168 6.545956 1.783862 0.000000 3.065378 7.134952 2.120207 3.040839 2.184723 1.108325 2.802280 3.302511 4.313668 2.936537 4.650316 4.776553 5.419840 4.228668 5.557775 6.233550 2.483439 3.095941 0.000000 2.281109 7.183995 2.091111 3.357235 2.207142 1.102041 3.495275 3.898440 4.533008 2.492825 5.295798 4.732179 5.791807 3.923982 6.106335 6.164768 2.552343 2.516912 1.775423 0.000000 6.054833 7.607472 3.916412 3.419613 2.194101 3.483242 1.104945 2.161142 4.611334 5.330469 2.681743 5.871983 4.853759 6.130956 4.076277 7.208435 2.575674 2.505624 3.827761 4.360831 0.000000 5.344875 7.434338 3.358385 3.116424 2.172652 2.803984 1.109760 2.166194 4.400883 4.717162 3.037499 5.523277 4.870293 5.623447 4.326117 6.913741 2.476421 3.090554 2.638181 3.828538 1.775032 0.000000 6.969058 6.395981 4.617954 3.432014 4.143600 4.929433 2.726858 2.157378 3.926210 5.907960 1.096882 5.384545 3.430496 6.165379 2.179910 6.389301 4.851000 4.337978 5.210982 5.939719 2.459172 3.105459 0.000000 6.235944 2.191891 4.634555 3.455758 6.187412 5.963775 5.469158 3.947874 2.169287 4.974654 3.438241 2.748646 1.092055 4.124575 2.177125 2.724846 7.262900 6.163810 6.376921 6.689837 5.926285 5.942420 4.344131 0.000000 2.634175 3.879329 3.408115 3.926651 5.830781 4.629037 6.254786 5.358799 3.472406 2.166480 6.176359 2.168857 4.694960 1.095531 5.915293 2.622160 6.715548 5.844838 5.020966 4.575145 7.194311 6.649287 7.251023 4.862553 0.000000 7.490874 4.702448 5.346228 3.934153 5.908397 6.247912 4.725454 3.451945 3.446295 6.245109 2.182046 4.696922 2.167996 5.898470 1.094479 5.143367 6.840353 5.946170 6.595132 7.182838 4.768072 5.139585 2.508880 2.514962 6.850167 0.000000 4.773559 2.060256 4.802482 4.670882 7.194626 6.243621 7.235564 5.983623 3.549578 3.980156 6.333203 2.186469 4.186321 2.522719 5.583527 1.119244 8.210509 7.135913 6.649662 6.435008 8.050699 7.674507 7.421199 3.836701 2.220171 6.261532 0.000000 0.7517088 0.5327051 0.3158133 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= 178 178 178 178 178 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 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= 7021 NPrTT= 36415 LenC2= 6540 LenP2D= 22580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.59D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.982003172720 -706.055866596860 -0.073863424140 -706.159402869006 -0.103536272146 -705.543419703627 0.615983165379 -706.227157714658 -0.683738011030 -706.260999612189 -0.033841897531 -706.277838157754 -0.016838545565 -706.278834872560 -0.000996714806 -706.278950696503 -0.000115823943 -706.278958762347 -0.000008065844 -706.278870336189 0.000088426158 -706.278869507267 0.000000828922 -706.278870648141 -0.000001140874 -706.278870671592 -0.000000023452 -706.278870696245 -0.000000024653 -706.278870702548 -0.000000006303 -706.278870702662 -0.000000000113 -706.278870702666 -0.000000000005 -706.278870702667 -0.000000000001 -706.278870703 19 7.035129844076e+02 -3.744903389195e+03 1.285627613177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12740745e+00 -8.71493024e-01 4.26440750e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019046688 0.072738345 -0.001465789 0.038750994 -0.054003745 -0.029937282 -0.000893940 -0.009152434 -0.001270854 -0.009946090 0.001617634 -0.000783392 -0.005052794 0.000450033 -0.003369889 -0.000076873 0.011562146 -0.002021202 -0.011671319 -0.004155051 0.000970562 -0.002646587 0.012857068 0.000140352 0.004608394 -0.004844116 -0.003901421 0.012049619 -0.056674554 0.001063999 0.007108337 -0.011577316 -0.000181527 0.014663560 -0.016486193 0.005904046 0.016704067 0.004400715 0.001456332 -0.010822890 0.021763388 0.001362324 -0.007004307 -0.013906877 0.001107911 -0.039802711 0.044826466 0.021120310 0.001280256 0.001205823 0.001995151 0.001921616 0.000484980 0.002009385 0.000575350 -0.000860245 -0.003346800 0.005613265 -0.008428622 0.004992425 0.002525266 0.000292301 0.001371876 -0.001020729 0.002216048 -0.000930178 -0.004156272 -0.001350983 -0.000450811 -0.003223424 0.000326263 -0.000349283 0.002928947 0.000490107 0.001011202 0.002082532 -0.003500055 -0.000079350 0.004552421 0.009708876 0.003581905 0.072738345 0.016221936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.294671995871 -706.294803466999 -0.000131471128 -706.294797374824 0.000006092175 -706.294805508926 -0.000008134101 -706.294821065183 -0.000015556257 -706.294820434508 0.000000630675 -706.294821306717 -0.000000872209 -706.294821339487 -0.000000032770 -706.294821387216 -0.000000047729 -706.294821390786 -0.000000003569 -706.294821391193 -0.000000000407 -706.294821391238 -0.000000000046 -706.294821391233 0.000000000005 -706.294821391 13 7.028693106464e+02 -3.725171762049e+03 1.276065318495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97230 0.86769 1.28610 1.05049 1.03570 0.42615 0.24938 0.39217 1.13256 0.85911 0.97977 0.86891 1.27438 1.15198 0.93030 0.38333 0.27005 0.35151 1.15925 0.83095 0.82607 0.74195 0.97438 0.97038 1.12039 0.13502 0.06041 0.41795 1.17434 0.81371 0.75333 0.43573 0.94270 0.83046 0.80732 -0.06278 0.03628 0.20288 1.17425 0.81427 0.72077 0.63841 0.91177 0.85511 0.90683 0.19249 0.04346 0.16937 1.17430 0.81423 0.73371 0.62820 0.74145 0.95140 0.94888 0.04510 0.13848 0.20360 1.17423 0.81420 0.72078 0.65891 0.86901 0.89720 0.91788 0.12105 0.16154 0.20886 1.17433 0.81394 0.75079 0.38249 0.89618 0.91624 0.78879 -0.13380 -0.19795 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-0.236742 0.066025 -0.426729 -0.379350 -0.543667 0.390905 0.252694 0.132932 -0.425590 0.310542 -0.399534 -0.456554 -0.263441 -0.176578 0.222307 0.227678 0.239108 0.275391 0.235954 0.227981 0.238322 0.301145 0.250636 0.235151 0.174975 0.00000 -1.41777766e+00 -8.93125723e-01 -4.76566191e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6036 -2.2701 -0.1211 4.2608 -89.1803 -100.7112 -93.8252 10.2489 0.1333 -0.6352 5.3919 -6.1390 0.7470 10.2489 0.1333 -0.6352 -69.7931 -85.4579 -8.1092 17.0105 34.9151 -2.3047 2.3925 8.4508 -6.1831 0.4316 -2659.7755 -1934.0513 -132.5413 136.1532 -36.1832 72.1993 -16.0632 -37.0514 -0.4550 -659.3932 -432.1655 -342.1271 2.2679 -5.8907 0.9635 0 -706.2948214 7.338E-9 1.577E-4 4.0087763,-4.5641723,0.555396,7.619831,0.0990745,-0.4722396 C01 [X(C13H11N1O2)] -1.4177777 -0.8931257 -0.0476566 @ -0.000036477 0.000246551 -0.000392380 0.000188134 -0.000144046 -0.000006974 -0.000041304 -0.000192604 -0.000330027 0.000036878 0.000059074 -0.000074654 -0.000039739 -0.000012046 -0.000061342 0.000066572 0.000095650 0.000011727 -0.000112155 -0.000005631 -0.000012610 -0.000100564 0.000065571 0.000002327 -0.000093779 0.000033975 0.000023432 0.000115111 -0.000179349 0.001078785 0.000148586 -0.000041319 0.000003773 -0.000124800 -0.000135667 0.000018048 0.000075518 0.000037255 0.000008132 -0.000041269 0.000081389 -0.000402290 -0.000129986 -0.000068393 0.000046817 -0.000096778 0.000076558 0.000052696 0.000021540 -0.000015061 0.000030351 0.000017880 -0.000004901 -0.000002707 0.000021754 0.000046901 -0.000022085 0.000014054 -0.000031875 0.000056014 0.000032968 -0.000000836 0.000022387 0.000034945 0.000037114 0.000011692 -0.000046785 -0.000014555 -0.000007777 -0.000033428 -0.000001548 -0.000011388 0.000059158 0.000006867 -0.000015205 -0.000029994 -0.000027267 -0.000021028 0.000093961 0.000088194 -0.000005714 202.1445999999999 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000284217 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23842.inp" -scrdir="/scratch/" chk=000284217-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 000284217 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 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001055 0.000168 0.012033 0.002412 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.506995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.9423319558 182 428 182 56 56 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 0 202.1445999999999 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036099 0.000000 2.351592 5.230227 0.000000 3.653389 4.522738 1.412128 0.000000 4.160950 7.326925 2.501225 2.869314 0.000000 2.736591 6.714956 1.491483 2.525959 1.533377 0.000000 5.060235 6.969187 2.920940 2.568211 1.540809 2.512726 0.000000 4.816224 5.509485 2.465222 1.432454 2.517999 2.897171 1.521354 0.000000 4.192142 3.096930 2.469294 1.442406 4.285332 3.845135 3.890539 2.490828 0.000000 1.274634 4.944451 1.424444 2.500206 3.744805 2.466070 4.341478 3.795713 2.917936 0.000000 6.065172 5.391508 3.735687 2.441254 3.793646 4.303303 2.543813 1.406282 2.829371 4.941160 0.000000 3.671792 2.468144 2.829179 2.487089 5.120686 4.319730 5.054579 3.806180 1.459215 2.503100 4.287760 0.000000 5.616519 2.965929 3.763029 2.473503 5.134436 4.999268 4.377159 2.855913 1.425422 4.342755 2.439463 2.532840 0.000000 2.411259 3.628772 2.434979 2.832111 4.890006 3.785939 5.202136 4.264516 2.465159 1.458896 5.097115 1.385527 3.782631 0.000000 6.409941 4.297386 4.251788 2.839727 4.942070 5.183373 3.859030 2.467151 2.453765 5.173087 1.417434 3.806738 1.401550 4.918527 0.000000 4.838448 1.258355 4.318785 3.898002 6.594802 5.807009 6.454006 5.106175 2.618899 3.816043 5.313874 1.494364 3.087080 2.429344 4.488119 0.000000 4.754283 8.412175 3.443127 3.934963 1.104820 2.159071 2.192983 3.481308 5.365633 4.573007 4.677962 6.167829 6.198895 5.832421 5.918982 7.652633 0.000000 4.349328 7.254323 2.797468 3.080295 1.106210 2.173144 2.184628 2.829412 4.346596 3.904930 3.968082 5.133086 5.158999 4.936312 5.009167 6.545956 1.783862 0.000000 3.065379 7.134951 2.120208 3.040839 2.184723 1.108326 2.802280 3.302511 4.313668 2.936538 4.650316 4.776553 5.419840 4.228668 5.557775 6.233550 2.483439 3.095941 0.000000 2.281109 7.183995 2.091111 3.357235 2.207143 1.102042 3.495275 3.898439 4.533008 2.492825 5.295798 4.732178 5.791807 3.923982 6.106335 6.164768 2.552343 2.516913 1.775424 0.000000 6.054832 7.607471 3.916412 3.419613 2.194100 3.483241 1.104944 2.161141 4.611334 5.330468 2.681742 5.871983 4.853759 6.130956 4.076277 7.208435 2.575674 2.505624 3.827761 4.360831 0.000000 5.344875 7.434338 3.358385 3.116424 2.172652 2.803983 1.109760 2.166194 4.400883 4.717162 3.037499 5.523277 4.870293 5.623446 4.326117 6.913741 2.476421 3.090554 2.638180 3.828538 1.775032 0.000000 6.969058 6.395981 4.617954 3.432014 4.143600 4.929433 2.726859 2.157378 3.926210 5.907960 1.096882 5.384545 3.430496 6.165379 2.179910 6.389301 4.851000 4.337978 5.210982 5.939720 2.459172 3.105460 0.000000 6.235943 2.191891 4.634555 3.455758 6.187413 5.963775 5.469159 3.947874 2.169287 4.974654 3.438241 2.748646 1.092055 4.124576 2.177125 2.724846 7.262899 6.163810 6.376921 6.689837 5.926285 5.942420 4.344131 0.000000 2.634175 3.879329 3.408114 3.926651 5.830781 4.629037 6.254787 5.358799 3.472406 2.166480 6.176359 2.168857 4.694960 1.095531 5.915293 2.622160 6.715547 5.844838 5.020966 4.575145 7.194310 6.649287 7.251024 4.862552 0.000000 7.490873 4.702447 5.346227 3.934153 5.908396 6.247911 4.725453 3.451945 3.446294 6.245109 2.182046 4.696922 2.167995 5.898470 1.094479 5.143367 6.840353 5.946170 6.595131 7.182837 4.768071 5.139584 2.508880 2.514962 6.850167 0.000000 4.773559 2.060256 4.802482 4.670882 7.194626 6.243621 7.235565 5.983623 3.549579 3.980156 6.333203 2.186469 4.186322 2.522719 5.583527 1.119244 8.210509 7.135913 6.649663 6.435008 8.050699 7.674506 7.421200 3.836701 2.220171 6.261532 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:15,5,11,7,13,6,14,16,8,12,9,10,4,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:27O1O1NC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s5;s4s7;s4;s1s3;s8;s9;s9;s10s12;s11s13;s2s12;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7517088 0.5327051 0.3158133 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= 7021 NPrTT= 36415 LenC2= 6540 LenP2D= 22580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.59D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.998879573009 -706.055400505748 -0.056520932740 -706.162911956913 -0.107511451164 -703.818239495658 2.344672461254 -706.030030506902 -2.211791011244 -706.232112731331 -0.202082224429 -706.234171997264 -0.002059265933 -706.277206089355 -0.043034092092 -706.294304459009 -0.017098369654 -706.294549444342 -0.000244985333 -706.294601787173 -0.000052342830 -706.294612665784 -0.000010878612 -706.294802275744 -0.000189609959 -706.294801068370 0.000001207374 -706.294802711614 -0.000001643245 -706.294802680466 0.000000031149 -706.294802778433 -0.000000097968 -706.294802781928 -0.000000003495 -706.294802782367 -0.000000000439 -706.294802782489 -0.000000000122 -706.294802782497 -0.000000000008 -706.294802782 21 7.028695426731e+02 -3.725172285209e+03 1.276065607798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741766. 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= 16653 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= 8.40D-15 1.19D-09 XBig12= 8.89D+02 1.79D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 2.66D+02 2.82D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.56D+00 1.22D-01. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 7.32D-04 2.05D-03. 62 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 1.28D-07 3.42D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 2.14D-11 4.29D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 3.05D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.078 3.531 204.877 3.046 -0.041 71.106 370.697 47.087 533.183 11.202 1.773 114.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.200S 2018-03-30T04:25:17.000+02:00 -18.78105 -18.74084 -14.06869 -10.01108 -10.00345 -9.97505 -9.95218 -9.94729 -9.93999 -9.93986 -9.93281 -9.92193 -9.92048 -9.91902 -9.91573 -9.91406 -0.97121 -0.95840 -0.89099 -0.79689 -0.77911 -0.73647 -0.70427 -0.69296 -0.64612 -0.61437 -0.59959 -0.58161 -0.54847 -0.51501 -0.49801 -0.47680 -0.46413 -0.45242 -0.43395 -0.42363 -0.41334 -0.39577 -0.39395 -0.38966 -0.38327 -0.38021 -0.36643 -0.35729 -0.35370 -0.34059 -0.33508 -0.32417 -0.31088 -0.30709 -0.28342 -0.27924 -0.22782 -0.22457 -0.21191 -0.20357 -0.12933 -0.06835 -0.04982 -0.01658 0.03299 0.07057 0.07496 0.09492 0.09862 0.10302 0.10374 0.10988 0.12466 0.13130 0.14331 0.14594 0.14984 0.15771 0.16158 0.16437 0.17360 0.18369 0.19202 0.20828 0.21167 0.22790 0.23110 0.23380 0.23819 0.24969 0.25381 0.26599 0.27103 0.27359 0.28237 0.28738 0.30076 0.31237 0.31513 0.32197 0.33454 0.33890 0.34979 0.35741 0.35841 0.36511 0.36951 0.37874 0.38700 0.39653 0.40932 0.41499 0.41980 0.42070 0.43433 0.44354 0.47200 0.47637 0.48598 0.50332 0.51476 0.53250 0.53517 0.54281 0.55058 0.55743 0.57230 0.61021 0.62190 0.62790 0.67089 0.69904 0.71286 0.71604 0.72917 0.74618 0.75896 0.79234 0.80673 0.81951 0.85025 0.86638 0.87785 0.89610 0.91281 0.93901 0.95415 0.96770 0.97923 0.98640 1.01081 1.02484 1.06673 1.07952 1.10007 1.12837 1.15515 1.16214 1.17100 1.18673 1.20755 1.24341 1.28877 1.32270 1.34351 1.38498 1.43170 1.49422 1.69167 1.71869 22.26565 22.46807 22.49326 22.51484 22.55013 22.57393 22.60726 22.62278 22.65401 22.68751 22.70422 22.73147 22.78165 31.50544 41.51905 41.57036 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 C C H H H H H H H H H H H -0.271656 -0.201897 -0.236815 0.066076 -0.426847 -0.379227 -0.543500 0.391065 0.252597 0.132980 -0.425664 0.310454 -0.399627 -0.456555 -0.263400 -0.176525 0.222297 0.227692 0.239064 0.275387 0.235934 0.227915 0.238335 0.301176 0.250644 0.235146 0.174950 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 15 16 O O N C C C C C C C C C C C C C -0.271656 -0.201897 -0.236815 0.066076 0.023142 0.135224 -0.079651 0.391065 0.252597 0.132980 -0.187329 0.310454 -0.098451 -0.205911 -0.028254 -0.001575 0.00000 -1.34111639e+00 1.00568542e+00 1.88745218e-03 1.91078190e+02 3.53104747e+00 2.04877120e+02 3.04586558e+00 -4.09173134e-02 7.11061933e+01 -11.5453 -7.1646 -0.0006 0.0003 0.0004 3.7493 56.8412 74.4335 108.2922 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 56.8291 74.3972 108.2920 164.8134 184.9514 206.9569 255.5243 299.1593 325.4473 330.1392 351.1199 402.5940 432.8851 448.5175 464.1165 511.1643 524.2102 545.2701 576.7178 623.8269 649.6271 690.3519 738.7125 764.0606 767.4238 806.1113 848.4649 870.1014 891.2689 900.9934 933.1949 940.3775 979.3809 1000.1134 1008.4012 1033.0069 1077.6213 1091.7308 1112.5816 1155.9093 1176.0055 1186.4017 1193.8878 1206.0536 1247.2361 1254.5002 1291.2546 1298.7015 1330.7884 1350.8969 1369.8852 1378.8184 1395.0569 1411.5178 1434.9923 1461.9225 1469.8796 1477.5382 1488.8064 1539.3237 1579.9675 1607.0852 1614.1045 1627.3509 2880.7044 2967.6018 2986.5057 3006.1535 3044.9791 3069.7579 3082.0149 3124.0659 3153.6094 3156.2850 3184.2551 6.3490 2.5761 6.8185 3.3357 3.2040 8.7078 3.1398 2.9120 3.7705 3.6845 7.9585 4.1943 3.9052 5.9127 4.7597 4.2940 5.5250 3.8591 3.1685 3.8182 5.8998 3.8157 5.1070 3.9348 3.2342 1.6352 2.2300 1.5987 1.4738 3.3573 3.0198 1.3641 1.8417 1.3312 4.2230 2.6031 1.9268 2.2434 2.2495 1.8991 1.9011 1.4306 1.7436 1.6568 1.4105 1.6453 1.6551 2.4811 1.5321 1.4438 2.0569 2.4640 2.7403 1.6941 2.5194 1.2067 1.0946 2.4359 1.2596 8.2578 7.0616 6.4825 7.9550 7.4737 1.0851 1.0663 1.0686 1.0616 1.0941 1.1010 1.0968 1.0891 1.0915 1.0930 1.0965 0.0121 0.0084 0.0471 0.0534 0.0646 0.2197 0.1208 0.1535 0.2353 0.2366 0.5781 0.4005 0.4312 0.7008 0.6041 0.6610 0.8945 0.6760 0.6209 0.8755 1.4669 1.0714 1.6420 1.3534 1.1222 0.6261 0.9458 0.7131 0.6898 1.6058 1.5494 0.7107 1.0408 0.7845 2.5301 1.6366 1.3183 1.5754 1.6406 1.4950 1.5491 1.1864 1.4643 1.4198 1.2927 1.5256 1.6259 2.4656 1.5986 1.5524 2.2742 2.7600 3.1422 1.9887 3.0567 1.5195 1.3933 3.1332 1.6449 11.5285 10.3860 9.8644 12.2111 11.6613 5.3055 5.5325 5.6153 5.6524 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