Gaussian 09 GINC-KIMIK2025 CBGUSER 000224426 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18118.inp" -scrdir="/scratch/" chk=000224426.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 000224426 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 3 7 11 4 9 6 10 6 7 8 19 14 15 12 20 13 21 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.219 1.4065 1.438 1.4854 1.4207 1.4234 1.4424 1.4165 1.358 1.4758 1.4762 1.0942 1.4052 1.4058 1.3819 1.0875 1.3821 1.091 1.112 1.1018 1.1018 1.4129 1.0912 1.0877 1.3964 1.0918 1.397 1.0879 1.3988 1.089 1.3983 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 3 3 7 2 2 4 3 3 6 6 6 7 4 4 5 1 1 2 5 5 14 3 3 12 4 4 13 2 2 2 22 22 23 9 9 13 10 10 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 4 9 9 6 10 10 7 8 8 5 19 19 2 5 5 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 123.0906 119.7162 117.1908 118.6382 121.9347 119.4266 119.6002 119.1706 121.2282 120.8287 121.7832 117.388 121.7035 117.5785 120.718 117.3625 126.554 116.0819 120.6425 119.8213 119.5341 119.8427 120.3422 119.815 120.8087 118.8584 120.3329 109.7383 110.9621 111.0251 107.6079 107.5521 109.8346 120.9676 119.9453 119.0871 119.7826 120.7136 119.5038 120.056 119.7805 120.1495 120.0571 120.175 119.762 120.2751 119.7283 119.9958 120.2417 119.798 119.9598 119.8279 120.0722 120.0986 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 14 14 3 3 20 20 4 4 21 21 9 9 25 25 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 9 4 9 1 5 1 5 22 23 24 22 23 24 6 10 6 10 12 20 12 20 5 19 5 19 13 21 13 21 4 19 4 19 1 2 1 2 14 15 14 15 16 27 16 27 17 28 17 28 13 25 13 25 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 0.3613 -179.3921 179.7831 0.0297 177.3777 -2.1903 -2.0577 178.3743 179.9712 61.1798 -61.2674 -0.5734 -119.3648 118.188 0.9916 -179.3526 -179.2487 0.4071 179.458 -0.5105 -0.2934 179.738 -0.3594 179.6697 179.9921 0.0211 -0.2478 179.769 179.4022 -0.581 -1.6015 178.3685 178.5494 -1.4805 -176.7274 2.795 3.128 -177.3496 136.0486 -43.4207 -43.8054 136.7253 -178.4951 2.8666 0.9757 -177.6627 178.5903 -2.2968 -0.8848 178.228 0.0141 -179.9596 179.9829 0.0091 -0.0305 179.9915 179.9525 -0.0256 0.1502 -179.8715 -179.8758 0.1025 -0.3359 179.9955 178.2974 -1.3712 0.1533 179.9057 -178.9632 0.7892 -0.4007 -179.9948 179.267 -0.3271 0.492 -179.914 -179.26 0.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8135 LenP2D= 27095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00561 0.00955 0.01088 0.01266 0.01570 0.01660 0.01713 0.01730 0.01769 0.01938 0.01985 0.02008 0.02010 0.02062 0.02077 0.02080 0.02103 0.02107 0.02116 0.02117 0.02120 0.02123 0.02134 0.02156 0.02214 0.04098 0.07161 0.07643 0.15101 0.15327 0.15994 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16019 0.16028 0.16117 0.20559 0.21959 0.22003 0.22082 0.22599 0.23478 0.24206 0.24508 0.24574 0.24993 0.25561 0.25783 0.31502 0.32735 0.33475 0.33483 0.33991 0.34132 0.34342 0.34572 0.34677 0.34712 0.34943 0.34998 0.35037 0.35057 0.35122 0.35238 0.35592 0.37362 0.38135 0.38960 0.40379 0.41551 0.41815 0.42480 0.43325 0.45003 0.45528 0.45805 0.46714 0.47097 0.47405 0.48900 0.52543 0.77759 RFO step: Lambda=-9.12245514D-07. 1 2 3 0.00145716 0.00000110 0.00000000 0.00000181 0.00000167 0.00000167 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 R30 R31 R32 R33 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 A52 A53 A54 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 2.40779 2.65330 2.71045 2.79411 2.71347 2.69081 2.71956 2.69147 2.62111 2.80380 2.81504 2.07162 2.69009 2.69282 2.65800 2.06465 2.65112 2.07211 2.07801 2.08695 2.08736 2.68456 2.07028 2.06819 2.66685 2.06316 2.66443 2.07165 2.67180 2.07068 2.67284 2.07082 2.07082 2.16331 2.08697 2.03290 2.07208 2.12820 2.08289 2.07102 2.08170 2.13044 2.08076 2.11050 2.09193 2.14622 2.05546 2.08122 2.08299 2.16760 2.03255 2.13242 2.08798 2.06239 2.09608 2.10497 2.08214 2.11297 2.06837 2.10184 1.87006 1.92987 1.93246 1.91209 1.90984 1.90908 2.11058 2.08102 2.09158 2.08213 2.10337 2.09769 2.10453 2.08110 2.09750 2.11439 2.08672 2.08142 2.10569 2.08426 2.09322 2.09605 2.09027 2.09677 2.08314 2.10055 2.09943 0.00766 -3.12762 -3.13699 0.01092 3.12569 -0.02552 -0.01294 3.11904 3.12921 1.04640 -1.07241 -0.01521 -2.09802 2.06636 0.00375 -3.13205 3.13920 0.00340 3.13463 -0.00554 -0.00061 -3.14078 0.00479 -3.11113 3.14043 0.02450 -0.00405 3.13795 -3.13965 0.00235 -0.02346 3.09210 3.11710 -0.05052 -3.11913 0.03260 0.02349 -3.10798 2.53954 -0.57123 -0.60309 2.56932 -3.09083 0.06245 0.02038 -3.10953 3.09488 -0.08566 -0.01712 3.08552 -0.00165 3.14133 3.13855 -0.00167 0.00183 -3.14075 -3.14018 0.00043 0.00105 -3.13956 3.14125 0.00065 -0.00955 3.13606 3.12025 -0.01733 0.00286 3.12960 -3.09990 0.02684 -0.00514 -3.13453 3.13242 0.00302 0.00845 3.13785 -3.11823 0.01117 -0.00051 0.00013 -0.00005 0.00005 -0.00007 -0.00001 0.00006 0.00008 -0.00006 0.00007 -0.00019 0.00003 0.00003 0.00004 -0.00005 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00015 0.00000 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00011 0.00002 -0.00001 0.00007 -0.00018 0.00011 -0.00008 0.00002 0.00006 0.00004 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00011 0.00010 0.00013 -0.00009 -0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00019 0.00001 -0.00003 -0.00015 0.00009 0.00006 0.00003 -0.00012 0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00015 -0.00007 -0.00016 -0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00008 -0.00008 -0.00012 -0.00004 -0.00007 -0.00005 -0.00006 0.00010 -0.00009 -0.00002 -0.00017 0.00020 -0.00004 0.00009 -0.00001 -0.00008 -0.00004 0.00003 0.00001 0.00005 -0.00028 0.00023 -0.00006 0.00014 -0.00005 0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00000 0.00002 0.00004 -0.00006 0.00007 -0.00003 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-0.00005 0.00012 -0.00003 0.00008 -0.00005 -0.00006 -0.00005 0.00041 0.00001 0.00005 0.00009 0.00015 0.00008 0.00009 0.00012 0.00007 0.00029 0.00008 0.00002 0.00025 -0.00067 0.00042 -0.00023 -0.00004 0.00027 0.00015 0.00003 -0.00018 0.00014 0.00021 -0.00035 -0.00010 -0.00052 0.00062 0.00064 -0.00042 -0.00022 -0.00012 0.00006 0.00007 -0.00022 -0.00010 0.00032 -0.00020 0.00015 0.00005 0.00007 0.00000 -0.00011 -0.00025 -0.00016 0.00043 0.00006 0.00008 -0.00014 0.00007 0.00000 -0.00007 0.00002 -0.00014 0.00012 -0.00008 0.00020 -0.00011 0.00000 -0.00022 0.00021 0.00007 -0.00004 -0.00003 -0.00008 0.00012 -0.00004 -0.00003 0.00006 -0.00020 -0.00012 0.00034 -0.00051 0.00052 -0.00034 0.00059 0.00084 0.00037 0.00043 0.00068 0.00021 0.00034 0.00020 0.00025 0.00012 -0.00017 -0.00006 -0.00008 0.00003 -0.00007 -0.00039 0.00007 -0.00025 -0.00008 -0.00007 -0.00022 -0.00021 -0.00049 -0.00018 -0.00010 0.00021 -0.00014 0.00075 -0.00052 0.00037 0.00273 0.00245 0.00312 0.00284 -0.00002 -0.00002 0.00025 0.00025 0.00008 0.00033 -0.00018 0.00006 0.00002 0.00008 -0.00009 -0.00003 0.00002 0.00006 0.00000 0.00004 0.00002 -0.00002 -0.00004 -0.00008 -0.00019 0.00016 -0.00019 0.00015 0.00005 0.00011 -0.00020 -0.00015 0.00006 -0.00003 -0.00029 -0.00038 0.00001 0.00010 -0.00004 0.00005 -0.00088 0.00043 -0.00007 0.00015 -0.00026 0.00002 0.00022 0.00022 -0.00026 0.00025 -0.00066 0.00009 0.00001 0.00003 -0.00020 0.00005 -0.00018 0.00003 -0.00001 -0.00008 -0.00008 0.00038 -0.00002 0.00001 0.00005 0.00012 -0.00001 0.00001 -0.00001 0.00002 0.00022 0.00003 -0.00005 0.00035 -0.00076 0.00041 -0.00039 0.00016 0.00023 0.00024 0.00003 -0.00026 0.00010 0.00024 -0.00034 -0.00004 -0.00080 0.00086 0.00057 -0.00030 -0.00028 -0.00008 0.00007 0.00002 -0.00019 -0.00013 0.00033 -0.00018 0.00019 -0.00001 0.00014 -0.00003 -0.00017 -0.00035 -0.00027 0.00067 0.00004 0.00019 -0.00022 0.00008 0.00002 -0.00010 0.00005 -0.00017 0.00012 -0.00009 0.00033 -0.00023 0.00001 -0.00023 0.00021 0.00012 -0.00005 -0.00007 -0.00012 0.00015 -0.00003 -0.00006 0.00002 -0.00029 -0.00021 0.00059 -0.00060 0.00081 -0.00038 0.00069 0.00105 0.00034 0.00048 0.00083 0.00013 0.00041 0.00014 0.00033 0.00006 -0.00014 -0.00004 -0.00006 0.00004 -0.00005 -0.00063 0.00023 -0.00036 -0.00003 -0.00002 -0.00031 -0.00030 -0.00064 -0.00007 -0.00024 0.00033 -0.00032 0.00093 -0.00071 0.00053 0.00202 0.00171 0.00243 0.00211 -0.00009 0.00001 0.00022 0.00032 0.00008 0.00045 -0.00022 0.00015 0.00002 0.00006 -0.00007 -0.00003 -0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00009 -0.00010 0.00024 -0.00021 0.00013 0.00010 0.00027 -0.00028 -0.00011 -0.00002 -0.00021 -0.00036 -0.00055 0.00002 0.00021 -0.00014 0.00004 2.40691 2.65373 2.71037 2.79426 2.71321 2.69083 2.71978 2.69170 2.62084 2.80405 2.81438 2.07172 2.69010 2.69285 2.65780 2.06470 2.65094 2.07215 2.07800 2.08687 2.08728 2.68494 2.07026 2.06820 2.66690 2.06328 2.66442 2.07166 2.67179 2.07071 2.67306 2.07085 2.07077 2.16367 2.08621 2.03331 2.07168 2.12836 2.08312 2.07126 2.08173 2.13018 2.08086 2.11074 2.09159 2.14618 2.05466 2.08208 2.08355 2.16730 2.03227 2.13234 2.08804 2.06241 2.09589 2.10483 2.08246 2.11279 2.06857 2.10183 1.87020 1.92984 1.93229 1.91174 1.90957 1.90975 2.11062 2.08121 2.09136 2.08221 2.10339 2.09759 2.10458 2.08093 2.09762 2.11431 2.08705 2.08120 2.10570 2.08404 2.09344 2.09617 2.09022 2.09670 2.08302 2.10069 2.09941 0.00760 -3.12760 -3.13727 0.01071 3.12628 -0.02612 -0.01213 3.11867 3.12990 1.04744 -1.07206 -0.01473 -2.09719 2.06649 0.00416 -3.13191 3.13953 0.00346 3.13449 -0.00558 -0.00066 -3.14074 0.00474 -3.11177 3.14065 0.02414 -0.00408 3.13794 -3.13996 0.00206 -0.02410 3.09203 3.11686 -0.05019 -3.11944 0.03353 0.02277 -3.10744 2.54157 -0.56953 -0.60066 2.57143 -3.09093 0.06246 0.02059 -3.10921 3.09497 -0.08521 -0.01734 3.08567 -0.00162 3.14139 3.13847 -0.00170 0.00183 -3.14069 -3.14019 0.00047 0.00106 -3.13961 3.14123 0.00056 -0.00965 3.13630 3.12004 -0.01720 0.00296 3.12986 -3.10017 0.02673 -0.00516 -3.13474 3.13206 0.00247 0.00847 3.13806 -3.11838 0.01122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000507 0.000057 0.006209 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.489979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 3 7 11 4 9 6 10 6 7 8 19 14 15 12 20 13 21 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.2741 1.4041 1.4343 1.4786 1.4359 1.4239 1.4391 1.4243 1.387 1.4837 1.4897 1.0963 1.4235 1.425 1.4066 1.0926 1.4029 1.0965 1.0996 1.1044 1.1046 1.4206 1.0955 1.0944 1.4112 1.0918 1.41 1.0963 1.4139 1.0958 1.4144 1.0958 1.0958 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 A52 A53 A54 3 3 7 2 2 4 3 3 6 6 6 7 4 4 5 1 1 2 5 5 14 3 3 12 4 4 13 2 2 2 22 22 23 9 9 13 10 10 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 4 9 9 6 10 10 7 8 8 5 19 19 2 5 5 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 123.9488 119.5745 116.4765 118.7213 121.9368 119.341 118.6609 119.2729 122.0654 119.2187 120.9226 119.8587 122.9694 117.7693 119.2452 119.3463 124.1945 116.4567 122.1789 119.6323 118.1661 120.0965 120.6057 119.2977 121.0644 118.5091 120.4265 107.1466 110.5734 110.7217 109.5545 109.4259 109.3823 120.9276 119.2337 119.8387 119.2973 120.514 120.1887 120.5806 119.2382 120.1778 121.1458 119.5602 119.2569 120.6472 119.4196 119.9329 120.0947 119.7635 120.1363 119.3552 120.3524 120.2888 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 2 2 9 9 2 2 4 4 3 3 10 10 3 3 6 6 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 14 14 3 3 20 20 4 4 21 21 9 9 25 25 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 9 4 9 1 5 1 5 22 23 24 22 23 24 6 10 6 10 12 20 12 20 5 19 5 19 13 21 13 21 4 19 4 19 1 2 1 2 14 15 14 15 16 27 16 27 17 28 17 28 13 25 13 25 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 0.4387 -179.1995 -179.7361 0.6256 179.0888 -1.4619 -0.7413 178.708 179.2907 59.9541 -61.4444 -0.8714 -120.2079 118.3935 0.2151 -179.4532 179.8629 0.1946 179.6013 -0.3174 -0.0347 -179.9534 0.2745 -178.2548 179.9331 1.4038 -0.2319 179.7914 -179.8884 0.1348 -1.3444 177.1642 178.5966 -2.8948 -178.7127 1.8677 1.3456 -178.074 145.5051 -32.7293 -34.5543 147.2113 -177.0917 3.578 1.1674 -178.1628 177.3238 -4.9079 -0.981 176.7872 -0.0943 179.9848 179.8255 -0.0954 0.1049 -179.9517 -179.9188 0.0246 0.0602 -179.8834 179.9806 0.037 -0.547 179.6833 178.7769 -0.9928 0.1639 179.3127 -177.6111 1.5378 -0.2943 -179.5955 179.4742 0.173 0.484 179.7857 -178.6617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272734 0.000000 3.572268 1.406458 0.000000 4.088128 2.431444 1.420716 0.000000 2.409791 2.472277 2.858951 2.446096 0.000000 3.604964 2.807433 2.474571 1.442428 1.357955 0.000000 1.219021 1.438022 2.500895 2.872803 1.475837 2.465006 0.000000 2.900625 3.812729 4.334482 3.812108 1.476240 2.476908 2.522268 0.000000 4.746487 2.474281 1.423401 2.455931 4.281858 3.773948 3.806729 5.757493 0.000000 5.503822 3.723464 2.446756 1.416484 3.735677 2.491102 4.289199 4.967623 2.810471 0.000000 2.688034 1.485420 2.501165 3.795995 3.827930 4.292520 2.495306 5.016530 2.896862 4.947885 0.000000 5.973806 3.724788 2.427653 2.809364 5.091109 4.251697 4.928470 6.538978 1.381935 2.417883 4.278736 0.000000 6.300225 4.223387 2.817335 2.433501 4.879221 3.756052 5.132529 6.213478 2.432123 1.382080 5.144642 1.412860 0.000000 2.902423 4.418746 5.190553 4.875426 2.503672 3.641160 3.022696 1.405183 6.589692 6.088935 5.380825 7.490353 7.282480 0.000000 4.125136 4.868813 5.181938 4.415306 2.493933 3.021653 3.698487 1.405815 6.566516 5.340955 6.129998 7.180560 6.658606 2.428660 0.000000 4.125326 5.792411 6.554569 6.144649 3.782256 4.818485 4.376468 2.426938 7.963513 7.282805 6.711125 8.828141 8.535646 1.396409 2.797667 0.000000 5.057740 6.141855 6.548456 5.788617 3.776573 4.371957 4.866500 2.428039 7.945088 6.673467 7.323600 8.568646 8.012940 2.798304 1.397034 2.420220 0.000000 5.062816 6.534120 7.139853 6.531682 4.281428 5.116098 5.144147 2.805409 8.562766 7.537028 7.578416 9.308478 8.859416 2.424054 2.423752 1.398781 1.398277 0.000000 4.530062 3.900930 3.448092 2.176992 2.135264 1.094208 3.467036 2.712839 4.630562 2.694213 5.386240 4.862115 4.071961 3.925256 2.823151 4.888198 4.061323 4.945769 0.000000 4.890661 2.728671 2.184628 3.444955 4.938289 4.655284 4.164139 6.389526 1.087483 3.897866 2.546899 2.141677 3.415342 7.093406 7.291663 8.479840 8.646307 9.175412 5.589967 0.000000 6.125037 4.593700 3.430523 2.165272 4.059107 2.705206 4.912619 5.059388 3.901449 1.090986 5.912662 3.412046 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85926 0.96632 0.84499 1.24822 1.12966 1.04461 0.37180 0.26575 0.37054 1.15924 0.83095 0.82368 0.74484 0.97372 0.96232 1.13022 0.08370 0.10407 0.42106 1.17434 0.81384 0.76170 0.35551 0.91325 0.86980 0.80401 -0.06276 -0.01928 0.18637 1.17426 0.81388 0.75305 0.39601 0.92369 0.91112 0.80906 -0.14206 -0.22584 0.20516 1.17429 0.81378 0.75043 0.46153 0.93041 0.90261 0.79866 -0.10956 -0.12508 0.24732 1.17435 0.81381 0.75086 0.58196 0.92415 0.95102 0.75327 0.04089 0.19978 0.23235 1.17444 0.81379 0.78544 0.25160 0.83402 0.91750 0.77619 0.13628 0.10902 0.15946 1.17431 0.81383 0.75365 0.44062 0.90436 0.84153 0.87738 -0.12683 0.07732 -0.10431 1.17430 0.81405 0.74897 0.51788 0.90347 0.94786 0.79804 0.05043 0.12415 0.26172 1.17435 0.81400 0.75375 0.54319 0.93686 0.92992 0.76212 0.08621 0.16814 0.24250 1.17422 0.81437 0.73057 0.72085 0.95152 0.79593 0.94725 0.21722 0.12432 0.19712 1.17439 0.81408 0.75529 0.53956 0.94771 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0.000000 2.726315 1.478580 2.491356 3.801589 3.823438 4.279287 2.476775 5.049175 2.888125 4.959219 0.000000 6.066920 3.748175 2.452464 2.833061 5.144126 4.271908 4.957979 6.597510 1.406553 2.436553 4.294664 0.000000 6.404600 4.254434 2.850745 2.461456 4.944785 3.787281 5.175431 6.275241 2.459763 1.402913 5.166850 1.420606 0.000000 2.899751 4.481861 5.279710 4.984582 2.550332 3.741053 3.077764 1.423533 6.679597 6.217018 5.417961 7.616476 7.427772 0.000000 4.265365 4.946817 5.218714 4.396302 2.519666 2.986780 3.804138 1.424979 6.604077 5.295526 6.228447 7.205057 6.650972 2.443776 0.000000 4.180624 5.882234 6.651360 6.243316 3.839114 4.907192 4.467776 2.462140 8.061702 7.391092 6.790754 8.951311 8.666019 1.411236 2.814548 0.000000 5.221934 6.244757 6.604662 5.787403 3.822412 4.363740 4.997467 2.469185 8.000399 6.637947 7.453404 8.605573 8.012709 2.826673 1.409953 2.441349 0.000000 5.195067 6.646340 7.228229 6.589970 4.344810 5.167626 5.273127 2.856209 8.651200 7.581146 7.703302 9.397916 8.931928 2.454539 2.447133 1.413855 1.414406 0.000000 4.572683 3.896707 3.454529 2.177834 2.147405 1.096256 3.474464 2.707828 4.642220 2.716497 5.375097 4.893517 4.114269 4.007191 2.702584 4.947615 3.971291 4.942604 0.000000 4.953205 2.734465 2.192114 3.465232 4.965986 4.661338 4.167208 6.437011 1.092567 3.922429 2.544763 2.162430 3.442542 7.176663 7.359428 8.580994 8.734951 9.284156 5.605943 0.000000 6.211353 4.613457 3.454306 2.172948 4.107915 2.723706 4.946384 5.091127 3.926503 1.096515 5.926253 3.436869 2.174539 6.360586 5.115189 7.395606 6.360447 7.404531 2.473770 5.018918 0.000000 2.153848 2.086645 3.374924 4.530031 3.932561 4.705483 2.453395 4.909798 3.964127 5.806483 1.099637 5.367967 6.161395 5.022950 6.166562 6.323230 7.264569 7.339450 5.782123 3.636744 6.699808 0.000000 3.492708 2.133879 2.801364 4.149576 4.462676 4.785364 3.214616 5.712152 2.860566 5.163466 1.104366 4.198368 5.195038 6.207142 6.761867 7.555777 8.017353 8.373229 5.862977 2.331910 6.169996 1.800487 0.000000 3.467006 2.135899 2.813946 4.161421 4.468723 4.793577 3.204934 5.725008 2.874343 5.174937 1.104584 4.211628 5.207460 6.017135 6.956160 7.399629 8.181556 8.381455 5.862451 2.343788 6.180286 1.799237 1.802610 0.000000 6.971577 4.632668 3.440856 3.928604 6.213410 5.367402 5.927300 7.676902 2.164191 3.429217 4.926366 1.095546 2.183366 8.667575 8.295529 10.016456 9.697619 10.487064 5.973451 2.476236 4.344084 6.024838 4.697180 4.709774 0.000000 7.484304 5.348866 3.945154 3.454439 5.916667 4.675948 6.244826 7.179052 3.448239 2.173742 6.233601 2.186215 1.094437 8.368954 7.427643 9.558139 8.748464 9.735571 4.819040 4.339848 2.513925 7.243230 6.214778 6.226639 2.516046 0.000000 2.313580 4.129310 5.108411 5.083053 2.768194 4.046032 2.783033 2.176392 6.437190 6.397535 4.844837 7.493866 7.487133 1.091778 3.433952 2.175453 3.918282 3.442728 4.529462 6.798182 6.696792 4.336379 5.726079 5.348514 8.495288 8.481239 0.000000 4.767328 4.987029 5.002042 4.014633 2.725467 2.725381 4.079899 2.184887 6.303037 4.711433 6.344271 6.740156 6.062567 3.439721 1.096273 3.910148 2.168092 3.435098 2.248442 7.140869 4.425978 6.443807 6.748575 7.091963 7.814784 6.757685 4.343731 0.000000 4.628721 6.539352 7.421975 7.132682 4.717979 5.851681 5.131361 3.449782 8.804762 8.320460 7.291209 9.763531 9.557896 2.170584 3.910286 1.095758 3.436045 2.178479 5.953249 9.241678 8.370768 6.703825 8.105618 7.837525 10.807577 10.473247 2.498371 5.005799 0.000000 6.228967 7.109243 7.345076 6.410983 4.691957 5.026967 5.934255 3.457417 8.702282 7.101105 8.360168 9.192099 8.482512 3.922357 2.173207 3.437315 1.095832 2.181221 4.467174 9.491866 6.689038 8.223780 8.854388 9.113618 10.275315 9.127499 5.013852 2.489861 4.345982 0.000000 6.190203 7.730028 8.323785 7.665022 5.440566 6.235713 6.344871 3.952038 9.746579 8.616945 8.754641 10.480774 9.981325 3.447359 3.441348 2.183038 2.182854 1.095832 5.944148 10.377653 8.382721 8.342543 9.423760 9.430996 11.571627 10.757556 4.347851 4.339973 2.514369 2.517293 0.000000 0.9382667 0.2512420 0.2023309 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= 201 202 202 202 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8118 LenP2D= 26987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.67D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.199624533893 -746.109366475962 0.090258057931 -746.396281114854 -0.286914638892 -746.440940714139 -0.044659599286 -746.497007530884 -0.056066816745 -746.505400218009 -0.008392687124 -746.506269957041 -0.000869739032 -746.506365325738 -0.000095368697 -746.506376463701 -0.000011137963 -746.506482729555 -0.000106265855 -746.506482448318 0.000000281238 -746.506483030346 -0.000000582029 -746.506483075021 -0.000000044675 -746.506483098026 -0.000000023004 -746.506483100777 -0.000000002752 -746.506483100879 -0.000000000102 -746.506483100881 -0.000000000002 -746.506483100866 0.000000000015 -746.506483101 18 7.434083874502e+02 -4.116523581173e+03 1.436636278259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04828706e+00 6.16469658e-01 1.39167631e-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 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048716331 -0.055530581 -0.012655367 0.008478828 0.002025900 0.001456113 0.000015075 -0.011831145 -0.001925240 -0.006365096 0.007759464 0.001698533 -0.014069787 -0.013232786 -0.002991802 0.018129896 0.012106661 0.004640029 0.046613261 0.041021112 0.007679253 0.010257686 -0.001724807 0.000339007 -0.010728265 -0.013282949 -0.002697072 -0.010025306 0.003583935 0.000301582 -0.007032697 -0.004166191 -0.000794879 0.012891532 0.009417117 0.001992588 0.013483621 0.004067338 0.000975458 0.001373880 -0.007652663 -0.007373831 0.001023314 0.004514397 0.002639410 -0.004727051 -0.004350462 -0.007303968 -0.003650850 0.006693099 0.007533660 -0.010397451 0.001287268 0.000026967 -0.001771198 0.000830576 -0.000565124 0.001264050 -0.003187069 -0.000564605 -0.002137203 0.003039566 0.000502222 0.002292757 0.009547029 0.001653195 0.002280325 0.001437341 0.001376385 0.002273328 0.001570015 -0.000796489 0.002909064 -0.001137718 -0.000088831 0.002546489 0.003999485 0.000739385 0.000345092 0.000280009 -0.000457978 0.003733037 0.001594632 0.003863995 -0.002596404 -0.001880922 -0.003283932 -0.002239719 0.002645207 0.003770223 -0.005453876 0.000557141 0.000311112 0.055530581 0.011608920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.515256213164 -746.515511994983 -0.000255781820 -746.515468043913 0.000043951070 -746.515515859490 -0.000047815577 -746.515630274563 -0.000114415073 -746.515630199751 0.000000074812 -746.515630514970 -0.000000315219 -746.515630623553 -0.000000108583 -746.515630640704 -0.000000017151 -746.515630641993 -0.000000001289 -746.515630642040 -0.000000000046 -746.515630642073 -0.000000000033 -746.515630642062 0.000000000010 -746.515630642 13 7.426916458135e+02 -4.094455767303e+03 1.425986300441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732757 -14.060758 -10.004983 -9.967374 -9.930994 -9.930678 -9.930606 -9.925324 -9.922472 -9.920800 -9.919830 -9.917653 -9.915567 -9.904680 -9.904150 -9.903809 -9.900878 -9.897146 -0.951141 -0.881090 -0.790804 -0.778533 -0.749629 -0.699299 -0.692081 -0.670724 -0.663402 -0.649253 -0.590299 -0.577865 -0.554984 -0.539270 -0.533810 -0.498618 -0.481997 -0.451448 -0.447881 -0.426691 -0.425206 -0.418694 -0.404519 -0.400062 -0.389799 -0.383749 -0.371721 -0.368532 -0.360977 -0.353376 -0.344664 -0.339169 -0.330214 -0.320103 -0.315458 -0.302084 -0.296811 -0.282728 -0.274123 -0.240219 -0.223026 -0.210541 -0.205813 -0.192324 -0.093601 -0.050450 -0.033152 -0.029315 -0.027096 0.042665 0.070745 0.088018 0.097188 0.098621 0.102218 0.110624 0.118588 0.120166 0.132594 0.134375 0.138927 0.144769 0.153113 0.166865 0.170256 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22.559867 22.567423 22.594973 22.620484 22.657271 22.669964 22.684704 22.707732 22.752855 22.774437 22.788169 31.519966 41.582697 29.117243 22.045462 15.956060 15.954472 15.952830 15.953222 15.956669 15.952562 15.955741 15.954462 15.954320 15.954445 15.955604 15.954447 15.955611 15.956259 15.955687 15.954308 2.337997 2.124355 1.564551 1.520611 1.534791 1.629592 1.685383 1.604436 1.624911 1.613686 1.567604 1.719026 1.418521 1.434628 1.531644 1.396278 1.226700 1.174123 1.501952 1.226448 1.213379 1.381713 1.319424 1.352698 1.325139 1.519297 1.462659 1.203352 1.122139 1.252112 1.746077 1.229388 1.529679 1.188767 1.439724 1.519698 1.356527 1.195110 1.384059 1.202569 1.200226 1.445947 2.276084 1.603414 1.524255 1.623394 1.413217 1.614196 1.491927 1.828504 1.505174 1.284289 1.381522 1.403195 1.329533 1.306147 1.589924 1.378553 1.331062 1.163665 1.196602 1.188215 1.771059 1.097992 1.321263 1.546179 1.900783 1.518645 1.124919 1.268011 1.353328 1.245157 1.169778 1.213268 1.294004 1.278929 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57.380374 80.071022 105.842799 7.426916458135D+02 PT1506.800S Sat Dec 2 10:53:25 2017 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 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.233539 -0.233814 0.203209 0.381674 0.155615 -0.422435 0.042265 0.348144 -0.340874 -0.411040 -0.673362 -0.235528 -0.267194 -0.364803 -0.423348 -0.243575 -0.236452 -0.242830 0.264666 0.257513 0.238041 0.291285 0.237533 0.237871 0.232085 0.235328 0.264971 0.247668 0.230442 0.228455 0.232029 0.00000 -9.93068 -9.93061 -9.92532 -9.92247 -9.92080 -9.91983 -9.91765 -9.91557 -9.90468 -9.90415 -9.90381 -9.90088 -9.89715 -0.95114 -0.88109 -0.79080 -0.77853 -0.74963 -0.69930 -0.69208 -0.67072 -0.66340 -0.64925 -0.59030 -0.57786 -0.55498 -0.53927 -0.53381 -0.49862 -0.48200 -0.45145 -0.44788 -0.42669 -0.42521 -0.41869 -0.40452 -0.40006 -0.38980 -0.38375 -0.37172 -0.36853 -0.36098 -0.35338 -0.34466 -0.33917 -0.33021 -0.32010 -0.31546 -0.30208 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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|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73276 -14.06076 -10.00498 -9.96737 -9.93099 -9.93068 -9.93061 -9.92532 -9.92247 -9.92080 -9.91983 -9.91765 -9.91557 -9.90468 -9.90415 -9.90381 -9.90088 -9.89715 -0.95114 -0.88109 -0.79080 -0.77853 -0.74963 -0.69930 -0.69208 -0.67072 -0.66340 -0.64925 -0.59030 -0.57786 -0.55498 -0.53927 -0.53381 -0.49862 -0.48200 -0.45145 -0.44788 -0.42669 -0.42521 -0.41869 -0.40452 -0.40006 -0.38980 -0.38375 -0.37172 -0.36853 -0.36098 -0.35338 -0.34466 -0.33917 -0.33021 -0.32010 -0.31546 -0.30208 -0.29681 -0.28273 -0.27412 -0.24022 -0.22303 -0.21054 -0.20581 -0.19232 -0.09360 -0.05045 -0.03315 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0.81407 0.74813 0.53380 0.89911 0.93792 0.79712 0.04748 0.12432 0.26255 1.17438 0.81402 0.75308 0.55989 0.92823 0.92187 0.76135 0.08591 0.16255 0.24330 1.17421 0.81435 0.73221 0.72193 0.95697 0.79825 0.94415 0.21005 0.12016 0.19471 1.17442 0.81410 0.75546 0.55057 0.94256 0.90497 0.75110 0.13387 -0.02002 0.22758 1.17438 0.81415 0.75127 0.53819 0.92182 0.91892 0.77471 0.04167 0.08672 0.24205 1.17440 0.81398 0.75562 0.56763 0.91698 0.84581 0.84230 0.03620 0.19166 0.21390 1.17439 0.81400 0.75155 0.55824 0.92591 0.83112 0.85413 0.09488 0.20906 0.19086 1.17441 0.81413 0.75481 0.52706 0.92266 0.83698 0.84585 0.04879 0.15330 0.16177 1.17441 0.81413 0.75374 0.52729 0.91472 0.84152 0.85060 0.00772 0.19215 0.16581 1.17443 0.81416 0.75616 0.53240 0.93566 0.82971 0.83411 0.14654 0.12048 0.09602 0.51501 0.22785 0.51672 0.22866 0.51546 0.24891 0.50041 0.20587 0.51023 0.25331 0.51016 0.25332 0.51549 0.25437 0.51545 0.25119 0.51137 0.21041 0.51757 0.24739 0.51606 0.25781 0.51638 0.25926 0.51604 0.25580 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 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.281409 -0.220744 0.205797 0.383123 0.169824 -0.413364 0.039557 0.340741 -0.338822 -0.404590 -0.666999 -0.234616 -0.263880 -0.358487 -0.404124 -0.239763 -0.242100 -0.239660 0.257148 0.254619 0.235634 0.293723 0.236463 0.236520 0.230144 0.233358 0.278216 0.235040 0.226129 0.224366 0.228157 0.00000 1.16146878e+00 7.46395192e-01 1.67342182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9522 1.8971 0.4253 3.5349 -86.4392 -100.7108 -106.4995 -7.4526 -0.3646 5.4988 11.4440 -2.8276 -8.6163 -7.4526 -0.3646 5.4988 3.2591 23.3813 -0.7869 33.0072 3.3006 -3.2489 -13.7146 -2.1326 12.0344 -5.5946 -4749.7192 -1313.1091 -320.1032 -8.8588 -9.9581 -7.7885 -163.6300 -65.4433 -180.6834 -1062.5511 -1002.9124 -271.8034 30.0178 -28.0141 -7.4827 0 -746.5156306 3.586E-9 1.137E-4 8.5083072,-2.1022848,-6.4060224,-5.5408446,-0.2710396,4.0882115 C01 [X(C16H13N1O1)] 1.1614688 0.7463952 0.1673422 @ 0.000194770 0.000457411 0.000139457 -0.000334853 0.000038726 0.000012107 0.000231894 0.000139061 0.000043610 0.000013813 -0.000178085 -0.000040036 -0.000156427 0.000131610 0.000083447 -0.000204271 -0.000103670 -0.000022761 -0.000117418 -0.000557680 -0.000249840 0.000225102 -0.000055582 -0.000043155 0.000048625 0.000034209 0.000016800 0.000054738 0.000088433 0.000026448 0.000193234 -0.000018024 -0.000004739 0.000006295 -0.000170971 -0.000033104 -0.000113671 0.000114933 0.000026908 -0.000029664 -0.000022524 0.000000588 0.000021203 0.000002979 0.000009576 -0.000030953 0.000045302 0.000008355 0.000078776 0.000024136 0.000052711 -0.000106156 -0.000057542 -0.000053903 0.000079645 0.000064288 0.000025120 -0.000013556 -0.000030785 -0.000011030 0.000000890 0.000019565 0.000010395 0.000028094 -0.000002427 -0.000008642 -0.000054530 -0.000000978 0.000005242 -0.000047662 0.000022703 -0.000017027 0.000000259 0.000024409 0.000007117 0.000007509 0.000007499 0.000013881 0.000034091 -0.000019306 -0.000014675 -0.000024337 0.000020789 0.000020808 0.000016452 -0.000031007 -0.000016344 -0.000009091 0.000003912 0.000012044 0.000007199 0.000008616 0.000000645 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224426 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24004.inp" -scrdir="/scratch/" chk=000224426-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 000224426 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000551 0.000119 0.037124 0.010103 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.323566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.2621163604 206 484 206 62 62 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 31 31 31 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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339227 0.000000 3.641260 1.404065 0.000000 4.168626 2.443545 1.435908 0.000000 2.439209 2.480895 2.884249 2.483441 0.000000 3.661059 2.801053 2.472887 1.439128 1.387031 0.000000 1.274150 1.434306 2.505577 2.895928 1.483707 2.476771 0.000000 2.951168 3.852077 4.373724 3.846302 1.489653 2.503292 2.573171 0.000000 4.811336 2.472669 1.423917 2.468425 4.307945 3.774196 3.808212 5.797352 0.000000 5.592251 3.741477 2.467867 1.424266 3.784553 2.505183 4.320034 5.007230 2.830063 0.000000 2.726316 1.478579 2.491356 3.801588 3.823438 4.279287 2.476775 5.049174 2.888125 4.959220 0.000000 6.066920 3.748175 2.452465 2.833061 5.144126 4.271908 4.957979 6.597510 1.406553 2.436552 4.294664 0.000000 6.404601 4.254435 2.850745 2.461457 4.944785 3.787281 5.175431 6.275241 2.459764 1.402913 5.166850 1.420606 0.000000 2.899751 4.481862 5.279710 4.984583 2.550332 3.741053 3.077765 1.423533 6.679597 6.217019 5.417961 7.616477 7.427773 0.000000 4.265366 4.946817 5.218714 4.396302 2.519666 2.986780 3.804138 1.424979 6.604077 5.295526 6.228447 7.205057 6.650972 2.443776 0.000000 4.180625 5.882234 6.651360 6.243316 3.839115 4.907192 4.467776 2.462140 8.061703 7.391093 6.790755 8.951312 8.666020 1.411236 2.814548 0.000000 5.221934 6.244758 6.604662 5.787404 3.822413 4.363740 4.997468 2.469186 8.000400 6.637948 7.453405 8.605574 8.012710 2.826673 1.409954 2.441349 0.000000 5.195068 6.646341 7.228229 6.589970 4.344810 5.167626 5.273128 2.856210 8.651200 7.581147 7.703303 9.397916 8.931929 2.454539 2.447134 1.413855 1.414406 0.000000 4.572684 3.896708 3.454529 2.177834 2.147405 1.096255 3.474464 2.707828 4.642220 2.716497 5.375097 4.893517 4.114269 4.007191 2.702584 4.947616 3.971292 4.942605 0.000000 4.953205 2.734465 2.192115 3.465232 4.965986 4.661338 4.167208 6.437011 1.092567 3.922429 2.544763 2.162431 3.442542 7.176663 7.359428 8.580994 8.734952 9.284157 5.605943 0.000000 6.211354 4.613458 3.454306 2.172948 4.107916 2.723706 4.946385 5.091128 3.926503 1.096515 5.926253 3.436868 2.174539 6.360587 5.115189 7.395607 6.360448 7.404532 2.473771 5.018918 0.000000 2.153848 2.086646 3.374925 4.530032 3.932561 4.705483 2.453395 4.909798 3.964127 5.806484 1.099638 5.367968 6.161396 5.022949 6.166562 6.323230 7.264569 7.339451 5.782124 3.636744 6.699809 0.000000 3.492709 2.133879 2.801364 4.149575 4.462676 4.785364 3.214615 5.712151 2.860565 5.163466 1.104366 4.198368 5.195038 6.207142 6.761867 7.555778 8.017353 8.373229 5.862977 2.331909 6.169996 1.800488 0.000000 3.467005 2.135899 2.813947 4.161421 4.468723 4.793578 3.204934 5.725008 2.874343 5.174937 1.104584 4.211629 5.207461 6.017135 6.956160 7.399629 8.181556 8.381455 5.862451 2.343788 6.180287 1.799238 1.802609 0.000000 6.971577 4.632668 3.440856 3.928604 6.213410 5.367402 5.927300 7.676902 2.164191 3.429217 4.926365 1.095546 2.183366 8.667575 8.295529 10.016456 9.697620 10.487064 5.973450 2.476235 4.344083 6.024839 4.697179 4.709774 0.000000 7.484305 5.348867 3.945154 3.454439 5.916667 4.675949 6.244826 7.179052 3.448240 2.173742 6.233601 2.186215 1.094437 8.368955 7.427643 9.558139 8.748465 9.735572 4.819040 4.339849 2.513925 7.243231 6.214778 6.226640 2.516046 0.000000 2.313580 4.129311 5.108411 5.083053 2.768194 4.046032 2.783034 2.176391 6.437190 6.397535 4.844838 7.493866 7.487133 1.091778 3.433951 2.175453 3.918282 3.442728 4.529462 6.798182 6.696792 4.336379 5.726079 5.348515 8.495288 8.481240 0.000000 4.767328 4.987028 5.002041 4.014633 2.725467 2.725381 4.079899 2.184887 6.303036 4.711433 6.344271 6.740155 6.062568 3.439721 1.096272 3.910148 2.168092 3.435098 2.248442 7.140869 4.425978 6.443807 6.748574 7.091963 7.814784 6.757685 4.343731 0.000000 4.628721 6.539352 7.421975 7.132682 4.717979 5.851681 5.131362 3.449782 8.804762 8.320460 7.291210 9.763532 9.557896 2.170584 3.910286 1.095758 3.436045 2.178479 5.953249 9.241679 8.370769 6.703825 8.105619 7.837526 10.807577 10.473248 2.498371 5.005799 0.000000 6.228967 7.109243 7.345075 6.410983 4.691957 5.026966 5.934255 3.457418 8.702282 7.101105 8.360168 9.192099 8.482512 3.922357 2.173207 3.437315 1.095832 2.181221 4.467174 9.491866 6.689038 8.223780 8.854388 9.113618 10.275314 9.127499 5.013852 2.489861 4.345982 0.000000 6.190204 7.730029 8.323785 7.665022 5.440566 6.235714 6.344871 3.952038 9.746579 8.616946 8.754641 10.480775 9.981326 3.447360 3.441349 2.183038 2.182854 1.095832 5.944149 10.377654 8.382722 8.342543 9.423760 9.430997 11.571628 10.757557 4.347851 4.339973 2.514368 2.517293 0.000000 C16H13NO 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 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,13,12,14,15,10,9,6,8,4,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s4s5;s1s2s5;s5;s3;s4;s2;s9;s10s12;s8;s8;s14;s15;s16s17;s6;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9382666 0.2512420 0.2023308 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= 9045 NPrTT= 46777 LenC2= 8118 LenP2D= 26987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.67D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.217943092963 -746.055799717364 0.162143375599 -746.397856182841 -0.342056465477 -746.442043744047 -0.044187561206 -746.501904560143 -0.059860816095 -746.514276546864 -0.012371986722 -746.515369952882 -0.001093406018 -746.515499673238 -0.000129720356 -746.515518944154 -0.000019270916 -746.515653060034 -0.000134115880 -746.515652633830 0.000000426204 -746.515653499315 -0.000000865486 -746.515653588356 -0.000000089041 -746.515653619568 -0.000000031212 -746.515653621027 -0.000000001459 -746.515653621170 -0.000000000143 -746.515653621184 -0.000000000014 -746.515653621216 -0.000000000033 -746.515653621 18 7.426915063584e+02 -4.094455472906e+03 1.425986196566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 1.09D+03 2.62D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 2.23D+02 2.43D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 7.99D-01 7.80D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 3.69D-04 1.27D-03. 72 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 7.34D-08 2.68D-05. 11 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 9.37D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.59D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.907 19.113 188.718 -0.565 -7.776 84.235 653.214 92.593 429.518 -0.581 -22.670 139.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1961.800S Sat Dec 2 11:09:27 2017 -18.73276 -14.06076 -10.00498 -9.96737 -9.93099 -9.93067 -9.93061 -9.92532 -9.92247 -9.92080 -9.91983 -9.91766 -9.91556 -9.90469 -9.90416 -9.90382 -9.90088 -9.89715 -0.95114 -0.88109 -0.79080 -0.77854 -0.74963 -0.69930 -0.69208 -0.67072 -0.66340 -0.64925 -0.59030 -0.57786 -0.55498 -0.53927 -0.53381 -0.49862 -0.48200 -0.45145 -0.44788 -0.42669 -0.42521 -0.41869 -0.40452 -0.40006 -0.38980 -0.38375 -0.37172 -0.36853 -0.36097 -0.35338 -0.34466 -0.33917 -0.33021 -0.32011 -0.31546 -0.30209 -0.29681 -0.28273 -0.27412 -0.24022 -0.22302 -0.21054 -0.20581 -0.19232 -0.09360 -0.05045 -0.03315 -0.02931 -0.02710 0.04266 0.07075 0.08802 0.09718 0.09862 0.10222 0.11062 0.11858 0.12016 0.13259 0.13437 0.13893 0.14477 0.15311 0.16686 0.17026 0.17379 0.17842 0.19556 0.20225 0.20966 0.21514 0.21712 0.22371 0.22984 0.24318 0.24982 0.25334 0.25959 0.26865 0.27450 0.28010 0.28748 0.29905 0.30225 0.30949 0.31887 0.32302 0.32855 0.34080 0.34220 0.34262 0.35136 0.35681 0.36143 0.37081 0.37305 0.37439 0.38049 0.38873 0.39423 0.39852 0.40399 0.40984 0.41164 0.41692 0.42252 0.43299 0.44316 0.45470 0.45762 0.45931 0.47405 0.48878 0.49527 0.50177 0.51376 0.53055 0.54187 0.54899 0.55826 0.57755 0.59367 0.61334 0.62117 0.62750 0.63844 0.64963 0.66217 0.67040 0.68125 0.69021 0.72126 0.74045 0.76390 0.78746 0.83454 0.85489 0.87927 0.89499 0.90618 0.92293 0.93744 0.93986 0.95180 0.96932 0.98418 0.98652 1.01036 1.02721 1.03855 1.05214 1.05841 1.07443 1.10584 1.12647 1.13452 1.16282 1.17074 1.18079 1.18766 1.24024 1.25398 1.27898 1.30591 1.33111 1.38439 1.45894 1.49394 1.51551 1.72912 22.25580 22.40331 22.48584 22.54164 22.55624 22.55986 22.56742 22.59497 22.62048 22.65727 22.66996 22.68470 22.70773 22.75286 22.77444 22.78817 31.51997 41.58270 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 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.281378 -0.220673 0.205734 0.383077 0.169762 -0.413230 0.039469 0.340669 -0.338771 -0.404586 -0.666994 -0.234622 -0.263896 -0.358459 -0.404080 -0.239789 -0.242095 -0.239674 0.257126 0.254628 0.235633 0.293727 0.236463 0.236527 0.230147 0.233362 0.278199 0.235052 0.226139 0.224366 0.228168 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 17 18 O N C C C C C C C C C C C C C C C C -0.281378 -0.220673 0.205734 0.383077 0.169762 -0.156105 0.039469 0.340669 -0.084143 -0.168953 0.099723 -0.004475 -0.030535 -0.080261 -0.169029 -0.013650 -0.017729 -0.011506 0.00000 -1.15821812e+00 -7.63818116e-01 -9.47323710e-02 3.28906668e+02 1.91132985e+01 1.88718452e+02 -5.65260101e-01 -7.77642023e+00 8.42352163e+01 -7.1971 -5.0192 0.0001 0.0003 0.0007 9.5321 49.7245 52.1510 90.8971 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 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|A|A|A|A|A|A|A|A|A|A|A|A 49.7139 52.1477 90.8944 100.5235 129.9565 187.6080 220.4289 251.7858 270.9991 293.4586 313.5355 348.3513 401.5711 410.1323 431.9152 443.5861 484.7926 490.4698 528.0077 559.0148 574.5133 615.4535 630.0848 655.9889 696.9773 710.1638 733.2503 757.9746 763.4840 784.9361 818.9906 846.1134 858.0248 881.4194 910.7045 918.0824 931.0003 951.9587 972.6253 982.7943 988.3262 994.2603 1027.9065 1037.1754 1054.2255 1087.9965 1103.2709 1121.8744 1136.7575 1173.5267 1177.5270 1197.6658 1223.9971 1236.6068 1278.0382 1304.6984 1316.8119 1330.6727 1353.0160 1379.7001 1409.6524 1417.7852 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