Gaussian 09 GINC-KIMIK2070 CBGUSER 000257968 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21268.inp" -scrdir="/scratch/" chk=000257968.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257968 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 4 4 9 10 13 6 7 8 11 12 9 18 10 19 16 17 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.2205 1.2205 1.3635 1.3635 1.479 1.4833 1.3991 1.3991 1.4051 1.4051 1.4103 1.0861 1.4102 1.0861 1.4922 1.4922 1.3938 1.0915 1.3938 1.0915 1.4038 1.4037 1.0959 1.0959 1.1037 1.0991 1.0994 1.0991 1.0994 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 2 6 6 7 5 5 11 5 5 9 5 5 10 3 3 7 3 3 8 6 6 14 6 6 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 10 10 10 27 27 28 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 2 13 13 7 8 8 11 12 12 9 18 18 10 19 19 7 16 16 8 17 17 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.8449 124.7711 117.6145 117.6144 120.1137 120.1137 119.7726 119.8958 119.8961 120.2081 118.6338 120.9899 120.3746 118.6339 120.9893 120.375 122.0569 116.9932 120.9499 122.0568 116.9926 120.9506 120.1054 119.8829 120.011 120.1054 119.8834 120.0104 119.3771 119.3775 121.2454 119.1676 121.0267 119.8057 119.1676 121.0262 119.8062 111.8927 111.4288 111.3685 107.065 107.0524 107.7854 111.4287 111.3686 111.8927 107.7855 107.0651 107.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 11 11 5 5 18 18 5 5 19 19 3 3 3 7 7 7 3 3 3 8 8 8 6 6 20 20 6 6 21 21 4 4 15 15 4 4 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 9 10 10 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 7 16 8 17 14 15 14 15 11 12 11 12 9 18 9 18 10 19 10 19 14 20 14 20 15 21 15 21 3 16 3 16 3 17 3 17 24 25 26 24 25 26 27 28 29 27 28 29 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 -0.1616 179.8752 -0.162 179.875 -0.3502 179.6493 179.6512 -0.3493 60.1348 -119.8649 -119.8654 60.1349 179.8485 0.3392 -0.1513 -179.6606 179.8484 0.3388 -0.1518 -179.6614 179.8942 0.2046 -0.1061 -179.7956 179.8942 0.205 -0.1056 -179.7947 0.318 -179.7202 179.8305 -0.2078 0.3184 -179.72 179.8312 -0.2072 0.0797 119.9123 -119.6953 -179.8839 -60.0513 60.3411 119.9113 -119.6961 0.0787 -60.0521 60.3404 -179.8847 0.2081 -179.8251 179.8972 -0.136 0.2085 -179.8241 179.8973 -0.1354 179.8958 -0.0714 -0.1037 179.9291 179.8953 -0.0724 -0.1051 179.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7002 LenP2D= 23206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.92D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00640 0.00691 0.00856 0.00869 0.01489 0.01615 0.01645 0.01718 0.01736 0.01942 0.02019 0.02029 0.02062 0.02063 0.02066 0.02099 0.02101 0.02110 0.02121 0.02138 0.02253 0.07236 0.07281 0.07428 0.07428 0.09603 0.14572 0.15672 0.15985 0.15992 0.15993 0.15999 0.16000 0.16000 0.16000 0.16014 0.16111 0.16113 0.21478 0.22001 0.23014 0.23464 0.23519 0.24968 0.25000 0.25000 0.25000 0.25000 0.25000 0.25020 0.26532 0.33144 0.33209 0.33263 0.33279 0.33528 0.33753 0.33755 0.33777 0.33885 0.34133 0.34142 0.34640 0.34645 0.35260 0.35264 0.36403 0.40819 0.41483 0.41758 0.43411 0.44421 0.44893 0.45296 0.45473 0.45641 0.47517 0.51482 0.51626 0.74974 0.95160 RFO step: Lambda=-2.37072088D-07. 1 2 0.00059617 0.00000041 0.00000029 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44197 2.44197 2.59121 2.59121 2.79987 2.81476 2.68184 2.68184 2.69101 2.69101 2.67640 2.06943 2.67640 2.06943 2.86334 2.86334 2.65657 2.06856 2.65657 2.06856 2.66858 2.66858 2.06546 2.06546 2.07976 2.08993 2.09004 2.08993 2.09004 2.07976 2.07087 2.16446 2.05936 2.05936 2.11739 2.11738 2.04841 2.10845 2.10844 2.06630 2.09405 2.10714 2.08151 2.09405 2.10714 2.08151 2.12949 2.03651 2.11717 2.12949 2.03651 2.11717 2.11591 2.08687 2.07995 2.11591 2.08687 2.07995 2.07912 2.07912 2.12495 2.07165 2.12722 2.08427 2.07166 2.12722 2.08427 1.91021 1.94369 1.94208 1.89774 1.89721 1.87163 1.94369 1.94207 1.91021 1.87163 1.89774 1.89722 0.00025 3.13785 0.00026 3.13785 -0.00544 3.13616 3.13620 -0.00539 0.57092 -2.57068 -2.57067 0.57092 -3.14134 0.03399 0.00025 -3.10761 -3.14136 0.03397 0.00024 -3.10762 3.14142 0.03238 -0.00016 -3.10920 3.14145 0.03241 -0.00015 -3.10919 -0.00051 -3.13792 3.10784 -0.02957 -0.00051 -3.13792 3.10785 -0.02956 0.00856 2.10740 -2.08858 -3.13699 -1.03816 1.04904 2.10735 -2.08864 0.00851 -1.03822 1.04898 -3.13705 0.00031 -3.13185 3.10947 -0.02269 0.00030 -3.13185 3.10947 -0.02269 3.14145 -0.00935 -0.00015 3.13224 3.14144 -0.00935 -0.00015 3.13224 -0.00016 -0.00016 0.00001 0.00001 0.00010 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00003 0.00006 0.00003 0.00000 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00009 -0.00009 -0.00009 -0.00009 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 -0.00001 0.00006 0.00003 0.00003 -0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00029 0.00003 0.00003 0.00025 -0.00026 -0.00006 -0.00006 -0.00005 -0.00005 0.00015 0.00011 0.00015 0.00011 -0.00003 -0.00003 0.00011 0.00005 0.00011 0.00005 0.00001 0.00001 0.00003 0.00003 0.00008 0.00000 0.00007 0.00000 0.00007 0.00008 0.00001 0.00021 -0.00010 -0.00010 -0.00007 -0.00007 0.00015 -0.00004 -0.00004 0.00009 -0.00008 -0.00009 0.00017 -0.00008 -0.00009 0.00017 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00007 -0.00007 -0.00009 0.00015 -0.00007 -0.00009 0.00015 0.00005 0.00005 -0.00010 0.00008 -0.00023 0.00015 0.00008 -0.00023 0.00015 0.00010 -0.00015 0.00023 0.00004 -0.00014 -0.00009 -0.00015 0.00023 0.00010 -0.00009 0.00004 -0.00014 0.00048 -0.00142 0.00048 -0.00142 -0.00064 -0.00064 -0.00069 -0.00069 -0.00060 -0.00060 -0.00060 -0.00060 0.00046 0.00050 0.00046 0.00050 0.00046 0.00050 0.00046 0.00050 -0.00019 -0.00005 -0.00018 -0.00005 -0.00018 -0.00005 -0.00018 -0.00005 -0.00096 0.00102 -0.00101 0.00098 -0.00096 0.00102 -0.00101 0.00098 0.00215 0.00217 0.00211 0.00026 0.00028 0.00023 0.00215 0.00210 0.00213 0.00027 0.00022 0.00025 0.00036 0.00038 0.00022 0.00024 0.00036 0.00038 0.00022 0.00025 -0.00018 -0.00020 -0.00018 -0.00020 -0.00018 -0.00020 -0.00018 -0.00020 -0.00027 -0.00027 0.00004 0.00004 0.00028 -0.00029 -0.00006 -0.00006 -0.00006 -0.00006 0.00016 0.00012 0.00016 0.00012 -0.00002 -0.00002 0.00013 0.00006 0.00013 0.00006 0.00000 0.00000 0.00003 0.00003 0.00008 0.00000 0.00007 0.00000 0.00007 0.00008 0.00002 0.00023 -0.00011 -0.00011 -0.00009 -0.00009 0.00018 -0.00006 -0.00006 0.00012 -0.00010 -0.00011 0.00020 -0.00010 -0.00011 0.00020 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00007 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 0.00019 0.00003 0.00003 -0.00006 0.00006 -0.00022 0.00016 0.00006 -0.00022 0.00016 0.00008 -0.00015 0.00022 0.00005 -0.00012 -0.00010 -0.00015 0.00022 0.00008 -0.00010 0.00005 -0.00012 0.00047 -0.00140 0.00047 -0.00140 -0.00065 -0.00065 -0.00066 -0.00066 -0.00069 -0.00069 -0.00069 -0.00069 0.00045 0.00045 0.00045 0.00045 0.00045 0.00045 0.00044 0.00045 -0.00019 -0.00009 -0.00019 -0.00009 -0.00018 -0.00009 -0.00019 -0.00009 -0.00093 0.00102 -0.00095 0.00100 -0.00093 0.00102 -0.00095 0.00100 0.00213 0.00215 0.00208 0.00027 0.00030 0.00023 0.00214 0.00207 0.00211 0.00029 0.00022 0.00026 0.00036 0.00039 0.00026 0.00028 0.00036 0.00039 0.00026 0.00028 -0.00018 -0.00021 -0.00018 -0.00021 -0.00018 -0.00021 -0.00018 -0.00021 2.44170 2.44170 2.59125 2.59125 2.80015 2.81446 2.68178 2.68177 2.69096 2.69096 2.67656 2.06955 2.67656 2.06955 2.86332 2.86332 2.65669 2.06862 2.65669 2.06862 2.66859 2.66859 2.06549 2.06549 2.07984 2.08994 2.09012 2.08994 2.09012 2.07984 2.07089 2.16469 2.05925 2.05925 2.11730 2.11729 2.04859 2.10838 2.10838 2.06642 2.09396 2.10703 2.08171 2.09396 2.10703 2.08171 2.12949 2.03657 2.11711 2.12949 2.03658 2.11711 2.11582 2.08677 2.08014 2.11582 2.08677 2.08014 2.07915 2.07915 2.12489 2.07171 2.12700 2.08443 2.07171 2.12700 2.08443 1.91029 1.94355 1.94230 1.89780 1.89709 1.87153 1.94355 1.94230 1.91030 1.87153 1.89779 1.89710 0.00072 3.13645 0.00073 3.13645 -0.00609 3.13550 3.13554 -0.00605 0.57023 -2.57137 -2.57135 0.57023 -3.14089 0.03444 0.00069 -3.10716 -3.14092 0.03442 0.00068 -3.10717 3.14123 0.03230 -0.00035 -3.10928 3.14127 0.03233 -0.00034 -3.10928 -0.00144 -3.13691 3.10690 -0.02857 -0.00144 -3.13690 3.10690 -0.02856 0.01069 2.10955 -2.08650 -3.13672 -1.03786 1.04927 2.10949 -2.08657 0.01063 -1.03793 1.04920 -3.13679 0.00067 -3.13146 3.10973 -0.02240 0.00067 -3.13147 3.10973 -0.02240 3.14127 -0.00955 -0.00032 3.13204 3.14126 -0.00956 -0.00034 3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000028 0.002118 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.502741e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 4 4 9 10 13 6 7 8 11 12 9 18 10 19 16 17 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.2922 1.2922 1.3712 1.3712 1.4816 1.4895 1.4192 1.4192 1.424 1.424 1.4163 1.0951 1.4163 1.0951 1.5152 1.5152 1.4058 1.0946 1.4058 1.0946 1.4122 1.4122 1.093 1.093 1.1006 1.1059 1.106 1.1059 1.106 1.1006 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 1 1 2 6 6 7 5 5 11 5 5 9 5 5 10 3 3 7 3 3 8 6 6 14 6 6 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 10 10 10 27 27 28 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 2 13 13 7 8 8 11 12 12 9 18 18 10 19 19 7 16 16 8 17 17 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.6519 124.0145 117.9928 117.9927 121.3176 121.317 117.3654 120.8051 120.8049 118.3901 119.9803 120.7303 119.2616 119.9804 120.7302 119.2616 122.011 116.6835 121.3051 122.011 116.6835 121.3051 121.2325 119.5691 119.1725 121.2325 119.569 119.1726 119.1248 119.1246 121.7507 118.6971 121.8808 119.4199 118.6971 121.8808 119.4199 109.447 111.3655 111.2727 108.7327 108.7023 107.2365 111.3654 111.2725 109.447 107.2366 108.7326 108.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 11 11 5 5 18 18 5 5 19 19 3 3 3 7 7 7 3 3 3 8 8 8 6 6 20 20 6 6 21 21 4 4 15 15 4 4 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 9 10 10 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 7 16 8 17 14 15 14 15 11 12 11 12 9 18 9 18 10 19 10 19 14 20 14 20 15 21 15 21 3 16 3 16 3 17 3 17 24 25 26 24 25 26 27 28 29 27 28 29 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 0.0144 179.7855 0.0148 179.7855 -0.3116 179.6885 179.6912 -0.3087 32.7113 -147.2893 -147.2883 32.7111 -179.9855 1.9475 0.0141 -178.0529 -179.9867 1.9461 0.0136 -178.0535 179.9901 1.8555 -0.0092 -178.1439 179.992 1.8571 -0.0086 -178.1435 -0.0291 -179.7897 178.0663 -1.6943 -0.0291 -179.7893 178.0664 -1.6938 0.4906 120.7452 -119.667 -179.7365 -59.482 60.1058 120.742 -119.6703 0.4876 -59.4855 60.1022 -179.7399 0.0175 -179.4417 178.1594 -1.2998 0.0174 -179.4421 178.1595 -1.2999 179.9917 -0.5355 -0.0084 179.4644 179.9911 -0.5359 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162945 0.000000 9.180133 9.180140 0.000000 1.220504 1.220504 8.550485 0.000000 6.402830 6.402836 2.805373 5.745111 0.000000 4.947164 4.947167 4.288701 4.261783 1.483328 0.000000 7.106380 7.288846 2.426751 6.559708 1.399144 2.498077 0.000000 7.288847 7.106391 2.426750 6.559710 1.399150 2.498081 2.420612 0.000000 8.498237 8.646121 1.363495 7.944081 2.416099 3.781886 1.410257 2.769813 0.000000 8.646114 8.498241 1.363503 7.944076 2.416099 3.781883 2.769815 1.410249 2.347785 0.000000 4.129424 4.724581 5.135609 3.763997 2.500462 1.405120 3.131673 3.569879 4.460428 4.767582 0.000000 4.724582 4.129433 5.135608 3.764001 2.500460 1.405113 3.569870 3.131677 4.767581 4.460426 2.436281 0.000000 2.313111 2.313110 7.071488 1.478997 4.266114 2.782786 5.113390 5.113392 6.485004 6.485000 2.412555 2.412553 0.000000 2.737027 3.575308 6.499020 2.488952 3.780841 2.425250 4.450303 4.769152 5.815778 6.054788 1.393826 2.811236 1.403752 0.000000 3.575306 2.737030 6.499025 2.488952 3.780844 2.425251 4.769148 4.450312 6.054793 5.815781 2.811237 1.393832 1.403745 2.446477 0.000000 9.461958 9.735161 2.435725 8.992571 3.794853 5.023940 2.525872 4.261517 1.492205 3.694976 5.517167 6.025147 7.579326 6.826141 7.243288 0.000000 9.735164 9.461975 2.435724 8.992576 3.794859 5.023945 4.261518 2.525874 3.694969 1.492205 6.025156 5.517176 7.579331 7.243293 6.826156 4.866781 0.000000 6.752736 7.090066 3.402705 6.304275 2.168450 2.725428 1.086129 3.412114 2.171988 3.855595 3.019579 3.786601 4.940985 4.201374 4.783011 2.748335 5.346921 0.000000 7.090060 6.752737 3.402708 6.304266 2.168448 2.725422 3.412109 1.086128 3.855591 2.171985 3.786605 3.019572 4.940975 4.783009 4.201373 5.346919 2.748348 4.322403 0.000000 4.799571 5.690791 4.937792 4.644317 2.709609 2.166523 2.999344 3.767244 4.192193 4.752852 1.091453 3.423754 3.405498 2.157736 3.902659 5.106259 6.037229 2.829253 4.152309 0.000000 5.690788 4.799574 4.937804 4.644317 2.709619 2.166524 3.767244 2.999361 4.752860 4.192206 3.423759 1.091454 3.405492 3.902658 2.157735 6.037230 5.106285 4.152308 2.829259 4.322511 0.000000 2.426946 3.905482 7.273764 2.695266 4.670671 3.425889 5.194753 5.672899 6.528843 6.902251 2.172175 3.906975 2.168129 1.095884 3.433835 7.425194 8.093709 4.833738 5.709845 2.504602 4.998423 0.000000 3.905493 2.426964 7.273762 2.695278 4.670668 3.425884 5.672886 5.194759 6.902246 6.528842 3.906975 2.172174 2.168128 3.433839 1.095883 8.093694 7.425207 5.709835 4.833735 4.998422 2.504589 4.328787 0.000000 10.487988 10.714723 2.529813 9.994459 4.577788 5.917282 3.449697 4.764855 2.161699 3.892488 6.479020 6.881281 8.559174 7.820472 8.157168 1.103676 4.789491 3.820537 5.821342 6.050483 6.790987 8.432277 8.978447 0.000000 9.351609 9.866380 3.174292 9.019761 4.164800 5.248885 2.851933 4.785002 2.152492 4.352045 5.462038 6.397718 7.652969 6.736826 7.517218 1.099141 5.554753 2.814395 5.853440 4.866003 6.583059 7.187557 8.445862 1.771494 0.000000 9.526357 9.694185 3.172537 9.017921 4.162592 5.246768 2.853015 4.780890 2.151914 4.349360 5.794294 6.094486 7.651048 7.010054 7.259290 1.099361 5.552755 2.814947 5.850106 5.508128 6.052265 7.637326 8.037824 1.771527 1.776202 0.000000 9.866401 9.351642 3.174286 9.019782 4.164813 5.248901 4.785005 2.851942 4.352036 2.152491 6.397738 5.462060 7.652987 7.517237 6.736855 5.554748 1.099141 5.853443 2.814418 6.583068 4.866039 8.445890 7.187586 5.506738 6.344967 6.089406 0.000000 9.694186 9.526368 3.172542 9.017920 4.162598 5.246772 4.780895 2.853016 4.349358 2.151913 6.094496 5.794300 7.651048 7.259294 7.010065 5.552761 1.099360 5.850114 2.814960 6.052270 5.508149 8.037842 7.637337 5.505281 6.089419 6.341377 1.776202 0.000000 10.714720 10.488003 2.529806 9.994461 4.577788 5.917282 4.764850 3.449696 3.892473 2.161699 6.881281 6.479028 8.559175 8.157164 7.820486 4.789483 1.103677 5.821335 3.820549 6.790974 6.050510 8.978452 8.432291 4.463132 5.506736 5.505269 1.771496 1.771526 0.000000 1.2693441 0.1933616 0.1778890 -9.95241 -9.95240 -9.94786 -9.94127 -9.94125 -9.94056 -9.93622 -9.93621 -9.91850 -9.91848 -9.89287 -9.89286 -1.17597 -1.00547 -0.87768 -0.83152 -0.77734 -0.73666 -0.73178 -0.71608 -0.66684 -0.65007 -0.63551 -0.58585 -0.56716 -0.55143 -0.53763 -0.50606 -0.50360 -0.47364 -0.46738 -0.45542 -0.43441 -0.43329 -0.42275 -0.41038 -0.40067 -0.39913 -0.38304 -0.37989 -0.36548 -0.36013 -0.34191 -0.33741 -0.33041 -0.32915 -0.32556 -0.28045 -0.27635 -0.26381 -0.26327 -0.25103 -0.24526 -0.23431 -0.20754 -0.12721 -0.07022 -0.06799 -0.05496 -0.03701 0.06215 0.06842 0.07752 0.08163 0.09566 0.10477 0.11409 0.11889 0.12802 0.13377 0.13654 0.14998 0.15185 0.15477 0.15984 0.16170 0.18388 0.18470 0.18908 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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 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 N 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 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|28 H 1S|2S|29 H 1S|2S 1.13260 0.85893 0.98212 0.90702 1.28470 1.03168 1.03353 0.37730 0.28403 0.29320 1.13260 0.85893 0.98212 0.90702 1.28465 1.03186 1.03340 0.37727 0.28413 0.29312 1.15977 0.83028 0.89101 0.74394 1.16423 0.92072 0.84356 0.30533 -0.07570 0.25200 1.15949 0.83052 0.90142 0.55788 1.03444 0.97424 0.97539 0.18982 0.15995 0.17763 1.17434 0.81383 0.75906 0.38753 0.91570 0.92757 0.77337 -0.14268 -0.15503 0.18904 1.17436 0.81377 0.75823 0.45842 0.92346 0.84906 0.83339 -0.11582 -0.00619 -0.00820 1.17431 0.81393 0.74747 0.56251 0.92345 0.92176 0.80097 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0.25851 0.50599 0.23623 -3.5978 0.0011 -0.0008 3.5978 -136.3430 -88.7445 -97.1814 0.0154 -0.0093 -0.2776 -28.9200 18.6784 10.2416 0.0154 -0.0093 -0.2776 -120.2656 0.0596 0.0069 -15.8209 0.0485 -0.0309 10.0591 0.0157 -0.0065 4.5469 -7680.2432 -949.0035 -330.7441 1.3680 -1.0803 0.7677 31.1646 -0.7110 28.7596 -1148.7264 -1124.4118 -200.1681 -65.2699 -0.1766 0.2448 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282104 0.000000 9.323162 9.323156 0.000000 1.292234 1.292234 8.646547 0.000000 6.500913 6.500908 2.853082 5.793465 0.000000 5.041316 5.041312 4.342586 4.303961 1.489504 0.000000 7.168136 7.486908 2.438229 6.642709 1.419168 2.535774 0.000000 7.486889 7.168104 2.438228 6.642680 1.419168 2.535766 2.424796 0.000000 8.578092 8.839041 1.371208 8.034065 2.455336 3.829201 1.416290 2.779435 0.000000 8.839027 8.578064 1.371208 8.034042 2.455336 3.829195 2.779435 1.416290 2.358706 0.000000 4.182029 4.803313 5.217252 3.778155 2.533567 1.424022 3.034957 3.768522 4.424519 4.942865 0.000000 4.803314 4.182024 5.217248 3.778154 2.533564 1.424022 3.768531 3.034938 4.942870 4.424504 2.446230 0.000000 2.379574 2.379573 7.164920 1.481627 4.311838 2.822334 5.193012 5.192988 6.572085 6.572067 2.424240 2.424240 0.000000 2.777014 3.652690 6.594029 2.495212 3.828705 2.465786 4.416310 4.953464 5.818127 6.224726 1.405795 2.830481 1.412154 0.000000 3.652689 2.777009 6.594025 2.495210 3.828702 2.465786 4.953480 4.416284 6.224737 5.818106 2.830480 1.405794 1.412154 2.467211 0.000000 9.508853 9.993397 2.458067 9.101746 3.854109 5.091463 2.555746 4.294036 1.515215 3.725352 5.422989 6.285229 7.685439 6.779286 7.492635 0.000000 9.993366 9.508807 2.458068 9.101703 3.854109 5.091455 4.294038 2.555747 3.725353 1.515216 6.285218 5.422968 7.685406 7.492613 6.779253 4.910489 0.000000 6.766192 7.355343 3.414513 6.400854 2.191250 2.773072 1.095095 3.430554 2.172864 3.873329 2.788291 4.081887 5.033127 4.075420 5.056837 2.759997 5.387253 0.000000 7.355302 6.766135 3.414513 6.400798 2.191250 2.773056 3.430553 1.095095 3.873329 2.172864 4.081869 2.788255 5.033081 5.056805 4.075372 5.387251 2.759997 4.359377 0.000000 4.833797 5.769667 5.025975 4.654600 2.746799 2.182772 2.763838 4.053452 4.065041 5.007797 1.094633 3.440399 3.415493 2.162095 3.924798 4.845449 6.423482 2.296880 4.574525 0.000000 5.769667 4.833791 5.025967 4.654599 2.746794 2.182771 4.053451 2.763820 5.007794 4.065026 3.440398 1.094633 3.415493 3.924799 2.162096 6.423482 4.845431 4.574528 2.296848 4.349220 0.000000 2.431736 3.974778 7.373255 2.692032 4.721045 3.465599 5.107263 5.907440 6.488237 7.118434 2.189507 3.923112 2.169135 1.092994 3.447085 7.290617 8.425014 4.596663 6.068149 2.516876 5.017407 0.000000 3.974774 2.431727 7.373249 2.692027 4.721042 3.465598 5.907455 5.107235 7.118444 6.488213 3.923111 2.189506 2.169135 3.447085 1.092994 8.425037 7.290578 6.068181 4.596608 5.017406 2.516877 4.331956 0.000000 10.533487 10.929338 2.504426 10.079745 4.604165 5.954760 3.450267 4.753215 2.148838 3.874905 6.404458 7.077696 8.640043 7.783560 8.350895 1.100561 4.780904 3.817765 5.812882 5.857934 7.092580 8.329830 9.242058 0.000000 9.393211 10.112075 3.205085 9.122094 4.220319 5.311785 2.881522 4.820773 2.177152 4.389830 5.377702 6.627690 7.752301 6.694838 7.743091 1.105945 5.608555 2.829886 5.894607 4.614718 6.918066 7.062676 8.741956 1.793360 0.000000 9.514319 10.006844 3.197734 9.126350 4.219605 5.313238 2.884179 4.815727 2.176036 4.381944 5.597039 6.447562 7.755927 6.875269 7.589439 1.106004 5.599842 2.818254 5.898604 5.063489 6.599444 7.360721 8.498945 1.793067 1.780802 0.000000 10.112085 9.393210 3.205067 9.122096 4.220336 5.311804 4.820773 2.881544 4.389815 2.177152 6.627707 5.377718 7.752309 7.743104 6.694847 5.608530 1.105945 5.894606 2.829925 6.918086 4.614735 8.741967 7.062682 5.511303 6.406686 6.146799 0.000000 10.006749 9.514197 3.197751 9.126234 4.219584 5.313192 4.815725 2.884152 4.381956 2.176033 6.447517 5.596962 7.755831 7.589367 6.875169 5.599863 1.106003 5.898603 2.818211 6.599423 5.063414 8.498874 7.360606 5.499804 6.146852 6.392466 1.780802 0.000000 10.929311 10.533452 2.504428 10.079710 4.604166 5.954754 4.753217 3.450267 3.874907 2.148839 7.077684 6.404447 8.640018 8.350874 7.783539 4.780905 1.100561 5.812884 3.817765 7.092572 5.857931 9.242034 8.329806 4.408091 5.511326 5.499784 1.793359 1.793069 0.000000 1.2415792 0.1917379 0.1695706 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6966 LenP2D= 23072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.079046959042 -761.108649957623 -0.029602998581 -754.262482466959 6.846167490664 -761.059686875765 -6.797204408806 -759.203098854391 1.856588021374 -761.435859463430 -2.232760609039 -761.457857397908 -0.021997934478 -761.467072682990 -0.009215285081 -761.467625752345 -0.000553069356 -761.467665719295 -0.000039966950 -761.467678201427 -0.000012482132 -761.467575860689 0.000102340737 -761.467568229196 0.000007631494 -761.467578085865 -0.000009856669 -761.467578315433 -0.000000229569 -761.467578393967 -0.000000078533 -761.467578437018 -0.000000043052 -761.467578443057 -0.000000006039 -761.467578443453 -0.000000000396 -761.467578443496 -0.000000000043 -761.467578443507 -0.000000000011 -761.467578444 21 7.587812039989e+02 -3.934847346667e+03 1.334394568068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41548260e+00 4.35607709e-04 -3.23725196e-04 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 8 8 7 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 1 0.042479517 -0.063115450 -0.058935767 0.042491219 0.063090164 0.058955156 -0.005103839 0.000004612 -0.000002607 -0.069109561 0.000019881 -0.000014249 0.015076716 -0.000003012 0.000003457 -0.012403525 0.000001877 -0.000005008 -0.007247885 -0.003459765 -0.001333180 -0.007240446 0.003461949 0.001330307 -0.000540931 0.001867454 -0.000991443 -0.000548707 -0.001871090 0.000992779 -0.001796207 -0.005771045 -0.002140831 -0.001788204 0.005774841 0.002142691 -0.010300653 0.000000368 -0.000005308 0.011550434 -0.007826399 -0.006935571 0.011545967 0.007821672 0.006943214 -0.012311802 -0.008285043 0.002896801 -0.012305332 0.008292699 -0.002902505 0.002818864 -0.004729595 0.001804731 0.002822166 0.004728530 -0.001804090 -0.001396745 -0.000876855 -0.001321126 -0.001397256 0.000877227 0.001319833 0.000363949 0.001589418 0.001217337 0.000364498 -0.001588858 -0.001217815 0.002257526 0.003503795 -0.001103487 0.002378495 -0.004277604 -0.001638825 0.002351282 -0.002583303 0.003623738 0.002379971 0.004276278 0.001639825 0.002354926 0.002582287 -0.003622950 0.002255563 -0.003505033 0.001104893 0.069109561 0.017020936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.485453002633 -761.485516633056 -0.000063630423 -761.485514098745 0.000002534311 -761.485517626264 -0.000003527519 -761.485517687722 -0.000000061458 -761.485517713266 -0.000000025544 -761.485517749783 -0.000000036517 -761.485517750079 -0.000000000296 -761.485517750169 -0.000000000090 -761.485517750188 -0.000000000019 -761.485517750 10 7.578738490447e+02 -3.906793953332e+03 1.320945404629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.803618 -18.803609 -14.214485 -14.003095 -9.983135 -9.958025 -9.958017 -9.957730 -9.950218 -9.946700 -9.946681 -9.942603 -9.942588 -9.925363 -9.925348 -9.897964 -9.897960 -1.112457 -0.957115 -0.875928 -0.828199 -0.775289 -0.734675 -0.729582 -0.716053 -0.665500 -0.651248 -0.636104 -0.587709 -0.572499 -0.550622 -0.539215 -0.503210 -0.472324 -0.472061 -0.470406 -0.449023 -0.441868 -0.424885 -0.418114 -0.412490 -0.399816 -0.399418 -0.381766 -0.378410 -0.367014 -0.366751 -0.345712 -0.339598 -0.337263 -0.332336 -0.323354 -0.288719 -0.273554 -0.263511 -0.260279 -0.245171 -0.241560 -0.237005 -0.212049 -0.144251 -0.084891 -0.074347 -0.060044 -0.032319 0.049153 0.054965 0.077315 0.080625 0.089663 0.093158 0.103912 0.105216 0.126850 0.134163 0.134622 0.139072 0.146295 0.155380 0.157329 0.167827 0.169644 0.177106 0.183654 0.187256 0.204766 0.205327 0.220267 0.227285 0.238188 0.241679 0.247335 0.251884 0.255650 0.262186 0.278310 0.280872 0.294438 0.296627 0.307313 0.308584 0.312468 0.322742 0.324251 0.332671 0.338982 0.339826 0.352531 0.363712 0.365890 0.375634 0.375847 0.390673 0.401173 0.402404 0.407196 0.417641 0.428172 0.437704 0.446911 0.454468 0.466997 0.471383 0.487460 0.487656 0.531098 0.535019 0.553091 0.556163 0.559865 0.578021 0.584469 0.605503 0.619264 0.635910 0.651914 0.652103 0.665425 0.671758 0.681060 0.697412 0.716633 0.731817 0.796425 0.823633 0.835545 0.851069 0.873632 0.882147 0.884899 0.892411 0.921506 0.937663 0.941956 1.003482 1.013208 1.018652 1.024707 1.029946 1.049689 1.058834 1.069681 1.104952 1.160023 1.176154 1.177358 1.223275 1.238690 1.281348 1.286194 1.327897 1.335205 1.368099 1.431556 1.434901 1.538952 1.737437 22.259878 22.422002 22.509370 22.515778 22.541062 22.575900 22.623038 22.623483 22.664385 22.684277 22.685618 22.730275 22.757958 31.338301 31.530046 41.445114 41.549942 29.115976 29.117733 22.046864 22.045659 15.954517 15.955692 15.956537 15.954054 15.954028 15.952992 15.954943 15.953467 15.954782 15.952201 15.953697 15.955173 15.955554 2.495626 2.818496 1.795572 1.566370 1.718367 1.563403 1.831481 1.630417 1.557935 1.817570 1.485354 1.502457 1.872748 1.604218 1.421232 2.041949 1.516942 1.699439 1.503240 1.972691 1.387197 1.873621 1.406557 1.193313 0.985003 1.383485 1.260614 0.942437 1.325061 1.049082 1.273416 1.267576 1.393715 1.131793 1.490200 1.329660 2.161864 1.458226 2.380665 1.457636 2.527148 1.215454 1.893824 2.371122 1.806618 1.396268 1.443077 1.822862 2.379769 1.791407 1.256789 1.643276 1.884877 1.057720 1.339984 1.408551 1.460622 1.281010 1.137369 1.429810 1.783308 1.068591 1.438337 1.829243 1.735029 1.071122 1.428955 1.139324 2.070662 1.580435 1.167241 1.415250 1.640023 1.276084 1.494365 1.331247 1.204127 2.300400 1.361989 1.200942 1.489022 1.581029 1.815717 1.461778 1.383401 1.462498 1.556033 1.790887 1.886516 2.070000 1.857754 2.062522 1.678834 2.596280 1.684978 2.095550 1.562429 2.373904 2.170808 1.672287 2.283895 1.980228 1.822433 1.841067 2.266989 2.185878 1.695000 1.876817 2.398346 2.216948 2.735949 2.134086 2.297154 2.994333 2.985821 3.479587 2.202702 2.500298 2.201666 2.143974 1.865595 2.546625 2.377642 2.087438 2.407570 2.309631 2.199628 2.218139 2.745210 2.319685 2.491319 2.870294 2.620918 2.970993 2.851476 2.920271 2.928094 2.912997 3.049749 2.934943 2.875732 2.751172 2.966777 2.666650 2.549805 2.640514 3.152596 2.565415 2.742379 2.616902 2.548275 2.681545 2.539947 2.716492 3.061154 3.983294 3.734271 3.121652 4.845328 5.362582 57.410384 57.408176 57.416341 57.413962 57.407163 57.403050 57.392147 57.391343 57.396328 57.396486 57.398883 57.388267 57.378875 80.066764 80.069359 105.851832 105.838723 7.578738490447D+02 PT1709S 2018-02-22T14:35:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 H -0.185098 -0.185098 -0.035137 0.039228 0.357276 0.319525 -0.461707 -0.461706 0.142913 0.142920 -0.371939 -0.371944 0.339625 -0.360700 -0.360700 -0.801844 -0.801844 0.261417 0.261418 0.262186 0.262186 0.284711 0.284711 0.257780 0.230047 0.231972 0.230047 0.231972 0.257780 0.00000 -9.95802 -9.95802 -9.95773 -9.95022 -9.94670 -9.94668 -9.94260 -9.94259 -9.92536 -9.92535 -9.89796 -9.89796 -1.11246 -0.95711 -0.87593 -0.82820 -0.77529 -0.73468 -0.72958 -0.71605 -0.66550 -0.65125 -0.63610 -0.58771 -0.57250 -0.55062 -0.53922 -0.50321 -0.47232 -0.47206 -0.47041 -0.44902 -0.44187 -0.42488 -0.41811 -0.41249 -0.39982 -0.39942 -0.38177 -0.37841 -0.36701 -0.36675 -0.34571 -0.33960 -0.33726 -0.33234 -0.32335 -0.28872 -0.27355 -0.26351 -0.26028 -0.24517 -0.24156 -0.23700 -0.21205 -0.14425 -0.08489 -0.07435 -0.06004 -0.03232 0.04915 0.05496 0.07731 0.08062 0.08966 0.09316 0.10391 0.10522 0.12685 0.13416 0.13462 0.13907 0.14629 0.15538 0.15733 0.16783 0.16964 0.17711 0.18365 0.18726 0.20477 0.20533 0.22027 0.22729 0.23819 0.24168 0.24734 0.25188 0.25565 0.26219 0.27831 0.28087 0.29444 0.29663 0.30731 0.30858 0.31247 0.32274 0.32425 0.33267 0.33898 0.33983 0.35253 0.36371 0.36589 0.37563 0.37585 0.39067 0.40117 0.40240 0.40720 0.41764 0.42817 0.43770 0.44691 0.45447 0.46700 0.47138 0.48746 0.48766 0.53110 0.53502 0.55309 0.55616 0.55986 0.57802 0.58447 0.60550 0.61926 0.63591 0.65191 0.65210 0.66543 0.67176 0.68106 0.69741 0.71663 0.73182 0.79643 0.82363 0.83554 0.85107 0.87363 0.88215 0.88490 0.89241 0.92151 0.93766 0.94196 1.00348 1.01321 1.01865 1.02471 1.02995 1.04969 1.05883 1.06968 1.10495 1.16002 1.17615 1.17736 1.22327 1.23869 1.28135 1.28619 1.32790 1.33520 1.36810 1.43156 1.43490 1.53895 1.73744 22.25988 22.42200 22.50937 22.51578 22.54106 22.57590 22.62304 22.62348 22.66439 22.68428 22.68562 22.73027 22.75796 31.33830 31.53005 41.44511 41.54994 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 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 -18.80362 -18.80361 -14.21449 -14.00310 -9.98313 -9.95802 -9.95802 -9.95773 -9.95022 -9.94670 -9.94668 -9.94260 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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 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 N 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 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|28 H 1S|2S|29 H 1S|2S 1.13276 0.85882 0.99149 0.93059 1.26974 0.98542 1.02994 0.39748 0.25926 0.35213 1.13276 0.85882 0.99149 0.93059 1.26959 0.98566 1.02986 0.39740 0.25939 0.35209 1.15979 0.83026 0.89163 0.75441 1.16077 0.92247 0.83382 0.30491 -0.08935 0.27610 1.15967 0.83047 0.89507 0.64499 1.00595 0.94399 0.95772 0.17705 0.08507 0.27400 1.17438 0.81386 0.75836 0.41017 0.90711 0.92872 0.76040 -0.13988 -0.19743 0.20888 1.17440 0.81379 0.75783 0.47874 0.91467 0.89782 0.77389 -0.11437 -0.18530 0.12611 1.17433 0.81394 0.74600 0.58340 0.92052 0.92350 0.78646 0.07001 0.17883 0.24375 1.17433 0.81394 0.74600 0.58340 0.92054 0.92348 0.78646 0.07014 0.17872 0.24373 1.17447 0.81401 0.76985 0.37216 0.91268 0.88228 0.74351 0.06540 -0.05838 0.20216 1.17447 0.81401 0.76985 0.37216 0.91264 0.88232 0.74351 0.06545 -0.05843 0.20215 1.17437 0.81399 0.75074 0.57515 0.92248 0.90481 0.78791 0.06524 0.15395 0.21612 1.17437 0.81399 0.75074 0.57515 0.92246 0.90483 0.78791 0.06518 0.15403 0.21609 1.17440 0.81398 0.76849 0.36787 0.77065 0.94188 0.85960 -0.07130 -0.15828 0.15207 1.17438 0.81401 0.75403 0.57140 0.93459 0.90980 0.76987 0.11116 0.13518 0.20023 1.17438 0.81401 0.75403 0.57140 0.93461 0.90976 0.76988 0.11121 0.13512 0.20025 1.17419 0.81430 0.72506 0.72307 0.92455 0.89030 0.92129 0.23185 0.17535 0.20692 1.17419 0.81430 0.72506 0.72307 0.92460 0.89025 0.92129 0.23191 0.17530 0.20691 0.51478 0.24009 0.51478 0.24009 0.51467 0.23128 0.51467 0.23128 0.50644 0.20638 0.50644 0.20638 0.50677 0.23623 0.50703 0.26441 0.50695 0.26202 0.50703 0.26441 0.50695 0.26202 0.50677 0.23623 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 O O N 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 H -0.207640 -0.207640 -0.044813 0.026006 0.375437 0.362412 -0.440746 -0.440744 0.121864 0.121862 -0.364749 -0.364750 0.380627 -0.374649 -0.374650 -0.786884 -0.786883 0.245138 0.245138 0.254054 0.254054 0.287182 0.287181 0.257001 0.228559 0.231035 0.228560 0.231034 0.257001 0.00000 -1.63984909e+00 4.91567240e-04 -3.73644584e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1681 0.0012 -0.0009 4.1681 -139.1738 -86.6650 -99.9245 0.0167 -0.0092 0.2544 -30.5860 21.9228 8.6632 0.0167 -0.0092 0.2544 -147.5537 0.0634 0.0089 -21.3963 0.0531 -0.0378 12.8803 0.0148 -0.0071 3.4532 -8020.7804 -1090.3275 -193.7766 1.3739 -1.1241 0.7983 17.7211 -0.7350 -0.9994 -1232.9225 -1119.0939 -212.4896 -45.9792 -0.2050 0.2524 0 -761.4855178 5.383E-9 5.267E-5 -22.7399602,16.2990582,6.440902,0.0124358,-0.0068242,0.1891631 C01 [X(C13H12N2O2)] -1.6398491 0.0004916 -0.0003736 @ -0.000092770 0.000121979 0.000053085 -0.000092782 -0.000120228 -0.000057258 -0.000000077 0.000000048 0.000000111 0.000282675 -0.000002637 0.000006092 0.000022873 -0.000000033 -0.000000079 -0.000032340 0.000000027 0.000000048 0.000043178 -0.000000403 -0.000005691 0.000043184 0.000000408 0.000005678 -0.000057914 -0.000010426 -0.000142337 -0.000057930 0.000010476 0.000142213 -0.000048737 -0.000028841 0.000012107 -0.000048739 0.000028709 -0.000011923 -0.000118079 0.000000711 -0.000001611 0.000086441 0.000045150 0.000021764 0.000086393 -0.000045091 -0.000022026 0.000016345 0.000028387 0.000031032 0.000016411 -0.000028405 -0.000031205 0.000036288 -0.000014581 0.000018651 0.000036358 0.000014561 -0.000018651 -0.000025158 -0.000000420 0.000004532 -0.000025150 0.000000451 -0.000004543 -0.000018711 -0.000009492 -0.000017825 -0.000018684 0.000009487 0.000017860 -0.000024373 0.000000367 0.000001930 0.000024280 0.000001515 0.000010674 -0.000016494 -0.000019130 0.000020268 0.000024225 -0.000001524 -0.000010617 -0.000016359 0.000019244 -0.000020250 -0.000024355 -0.000000311 -0.000002030 216.15129999999988 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000257968 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21834.inp" -scrdir="/scratch/" chk=000257968-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 000257968 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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| 0.000283 0.000053 0.124429 0.032183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.4891717084 194 456 194 60 60 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 29 29 29 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282104 0.000000 9.323162 9.323156 0.000000 1.292235 1.292234 8.646547 0.000000 6.500913 6.500909 2.853081 5.793465 0.000000 5.041316 5.041313 4.342585 4.303961 1.489504 0.000000 7.168135 7.486908 2.438229 6.642708 1.419168 2.535774 0.000000 7.486888 7.168105 2.438228 6.642680 1.419168 2.535765 2.424796 0.000000 8.578091 8.839041 1.371207 8.034065 2.455335 3.829200 1.416290 2.779434 0.000000 8.839027 8.578065 1.371207 8.034042 2.455336 3.829195 2.779436 1.416290 2.358705 0.000000 4.182029 4.803313 5.217252 3.778155 2.533567 1.424023 3.034957 3.768523 4.424519 4.942866 0.000000 4.803314 4.182025 5.217248 3.778154 2.533564 1.424022 3.768530 3.034938 4.942869 4.424504 2.446230 0.000000 2.379573 2.379573 7.164920 1.481627 4.311838 2.822334 5.193012 5.192988 6.572085 6.572067 2.424240 2.424241 0.000000 2.777014 3.652691 6.594028 2.495213 3.828705 2.465787 4.416309 4.953464 5.818126 6.224727 1.405794 2.830482 1.412154 0.000000 3.652689 2.777010 6.594024 2.495210 3.828703 2.465786 4.953479 4.416284 6.224737 5.818106 2.830481 1.405794 1.412155 2.467211 0.000000 9.508853 9.993398 2.458066 9.101747 3.854108 5.091463 2.555747 4.294036 1.515215 3.725352 5.422990 6.285229 7.685440 6.779286 7.492635 0.000000 9.993366 9.508807 2.458068 9.101703 3.854109 5.091455 4.294038 2.555747 3.725353 1.515215 6.285219 5.422968 7.685406 7.492613 6.779252 4.910489 0.000000 6.766192 7.355344 3.414513 6.400855 2.191250 2.773072 1.095095 3.430553 2.172863 3.873329 2.788291 4.081887 5.033128 4.075421 5.056837 2.759997 5.387252 0.000000 7.355301 6.766135 3.414513 6.400797 2.191250 2.773056 3.430553 1.095096 3.873329 2.172864 4.081870 2.788254 5.033081 5.056805 4.075371 5.387251 2.759997 4.359377 0.000000 4.833797 5.769668 5.025974 4.654601 2.746799 2.182772 2.763837 4.053451 4.065040 5.007797 1.094633 3.440399 3.415493 2.162095 3.924798 4.845449 6.423481 2.296880 4.574524 0.000000 5.769666 4.833790 5.025968 4.654598 2.746795 2.182770 4.053451 2.763821 5.007794 4.065027 3.440398 1.094632 3.415493 3.924799 2.162095 6.423482 4.845432 4.574529 2.296848 4.349219 0.000000 2.431735 3.974779 7.373254 2.692032 4.721045 3.465599 5.107263 5.907440 6.488237 7.118434 2.189506 3.923112 2.169135 1.092994 3.447085 7.290618 8.425014 4.596663 6.068149 2.516876 5.017407 0.000000 3.974774 2.431728 7.373249 2.692027 4.721042 3.465598 5.907455 5.107234 7.118444 6.488213 3.923111 2.189506 2.169135 3.447085 1.092994 8.425037 7.290578 6.068181 4.596607 5.017406 2.516876 4.331956 0.000000 10.533486 10.929338 2.504426 10.079744 4.604164 5.954759 3.450267 4.753214 2.148838 3.874904 6.404458 7.077695 8.640043 7.783559 8.350895 1.100560 4.780904 3.817764 5.812882 5.857933 7.092580 8.329829 9.242058 0.000000 9.393211 10.112076 3.205085 9.122095 4.220319 5.311785 2.881523 4.820773 2.177152 4.389830 5.377703 6.627690 7.752302 6.694838 7.743091 1.105945 5.608555 2.829887 5.894608 4.614718 6.918067 7.062677 8.741956 1.793359 0.000000 9.514319 10.006845 3.197733 9.126351 4.219604 5.313238 2.884179 4.815727 2.176035 4.381943 5.597040 6.447562 7.755928 6.875269 7.589439 1.106004 5.599841 2.818253 5.898604 5.063489 6.599444 7.360721 8.498945 1.793066 1.780802 0.000000 10.112085 9.393210 3.205067 9.122095 4.220336 5.311803 4.820773 2.881544 4.389815 2.177152 6.627708 5.377717 7.752310 7.743104 6.694846 5.608530 1.105946 5.894606 2.829925 6.918086 4.614736 8.741967 7.062682 5.511303 6.406686 6.146799 0.000000 10.006749 9.514197 3.197752 9.126234 4.219584 5.313192 4.815725 2.884152 4.381957 2.176034 6.447518 5.596962 7.755831 7.589368 6.875169 5.599863 1.106003 5.898603 2.818211 6.599423 5.063414 8.498875 7.360606 5.499804 6.146852 6.392466 1.780802 0.000000 10.929310 10.533452 2.504428 10.079710 4.604166 5.954754 4.753218 3.450267 3.874907 2.148839 7.077684 6.404447 8.640018 8.350874 7.783538 4.780905 1.100560 5.812884 3.817765 7.092572 5.857931 9.242034 8.329806 4.408091 5.511326 5.499784 1.793358 1.793069 0.000000 C13H12N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,11,12,14,15,7,8,9,10,6,5,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:29O1O1N2NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s5;s3s7;s3s8;s6;s6;s4;s11s13;s12s13;s9;s10;s7;s8;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2415791 0.1917379 0.1695706 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= 8001 NPrTT= 41434 LenC2= 6966 LenP2D= 23072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.086554194459 -761.124046047284 -0.037491852825 -754.446987687482 6.677058359802 -761.041380042417 -6.594392354935 -759.203514508823 1.837865533595 -761.457199402733 -2.253684893911 -761.474678829532 -0.017479426798 -761.484844627234 -0.010165797702 -761.485425120063 -0.000580492829 -761.485459997295 -0.000034877232 -761.485477570879 -0.000017573585 -761.485480254844 -0.000002683964 -761.485515993164 -0.000035738320 -761.485505592854 0.000010400310 -761.485516364872 -0.000010772018 -761.485517747845 -0.000001382972 -761.485517827508 -0.000000079663 -761.485517838024 -0.000000010517 -761.485517841877 -0.000000003853 -761.485517842291 -0.000000000414 -761.485517842341 -0.000000000050 -761.485517842329 0.000000000013 -761.485517842 22 7.578738516673e+02 -3.906793929501e+03 1.320945388283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 8.23D+02 2.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 5.83D+02 6.98D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 9.48D-01 1.18D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 9.12D-04 4.06D-03. 68 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.69D-07 4.91D-05. 17 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 3.62D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 7.11D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.160 0.000 171.013 0.000 9.257 82.311 523.049 0.001 404.090 0.000 51.437 145.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.100S 2018-02-22T14:42:17.000+01:00 -18.80362 -18.80361 -14.21448 -14.00310 -9.98313 -9.95802 -9.95802 -9.95773 -9.95022 -9.94670 -9.94668 -9.94260 -9.94259 -9.92536 -9.92535 -9.89796 -9.89796 -1.11246 -0.95711 -0.87593 -0.82820 -0.77529 -0.73468 -0.72958 -0.71605 -0.66550 -0.65125 -0.63610 -0.58771 -0.57250 -0.55062 -0.53922 -0.50321 -0.47232 -0.47206 -0.47041 -0.44902 -0.44187 -0.42488 -0.41811 -0.41249 -0.39982 -0.39942 -0.38177 -0.37841 -0.36701 -0.36675 -0.34571 -0.33960 -0.33726 -0.33234 -0.32335 -0.28872 -0.27355 -0.26351 -0.26028 -0.24517 -0.24156 -0.23700 -0.21205 -0.14425 -0.08489 -0.07435 -0.06004 -0.03232 0.04915 0.05496 0.07731 0.08062 0.08966 0.09316 0.10391 0.10522 0.12685 0.13416 0.13462 0.13907 0.14630 0.15538 0.15733 0.16783 0.16964 0.17711 0.18365 0.18726 0.20477 0.20533 0.22027 0.22728 0.23819 0.24168 0.24734 0.25188 0.25565 0.26219 0.27831 0.28087 0.29444 0.29663 0.30731 0.30858 0.31247 0.32274 0.32425 0.33267 0.33898 0.33983 0.35253 0.36371 0.36589 0.37563 0.37585 0.39067 0.40117 0.40240 0.40720 0.41764 0.42817 0.43770 0.44691 0.45447 0.46700 0.47138 0.48746 0.48766 0.53110 0.53502 0.55309 0.55616 0.55986 0.57802 0.58447 0.60550 0.61926 0.63591 0.65191 0.65210 0.66543 0.67176 0.68106 0.69741 0.71663 0.73182 0.79643 0.82363 0.83554 0.85107 0.87363 0.88215 0.88490 0.89241 0.92151 0.93766 0.94196 1.00348 1.01321 1.01865 1.02471 1.02995 1.04969 1.05883 1.06968 1.10495 1.16002 1.17615 1.17736 1.22327 1.23869 1.28135 1.28619 1.32790 1.33520 1.36810 1.43156 1.43490 1.53895 1.73744 22.25988 22.42200 22.50937 22.51578 22.54106 22.57590 22.62304 22.62348 22.66439 22.68428 22.68562 22.73027 22.75796 31.33830 31.53005 41.44511 41.54994 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 O O N 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 H -0.207640 -0.207640 -0.044813 0.026006 0.375437 0.362411 -0.440746 -0.440744 0.121863 0.121862 -0.364749 -0.364750 0.380626 -0.374647 -0.374650 -0.786884 -0.786883 0.245139 0.245138 0.254055 0.254055 0.287181 0.287181 0.257001 0.228559 0.231035 0.228560 0.231034 0.257001 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 O O N N C C C C C C C C C C C C C -0.207640 -0.207640 -0.044813 0.026006 0.375437 0.362411 -0.195607 -0.195606 0.121863 0.121862 -0.110695 -0.110695 0.380626 -0.087466 -0.087468 -0.070288 -0.070287 0.00000 -1.63985056e+00 -4.62288826e-06 7.87823316e-06 2.85160262e+02 2.55131856e-04 1.71013383e+02 -1.79950262e-04 9.25714138e+00 8.23113476e+01 -42.1858 -38.0077 -6.1554 -4.9580 -1.7991 -0.0006 0.0005 0.0006 40.3553 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 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 -41.8838 -37.9414 40.2189 45.7260 74.3921 78.5206 144.7213 185.9725 204.6928 214.6883 219.3843 285.9326 295.4727 333.0922 411.4943 447.6471 450.7067 496.4740 524.2642 538.6272 542.7962 557.7870 599.7933 630.3207 670.4182 671.2997 735.8036 747.0536 779.8790 836.5730 850.2887 858.0412 892.6887 895.5402 955.9928 957.1174 977.6086 989.9698 994.9026 1004.7447 1022.1984 1042.0982 1054.1704 1080.6023 1095.5718 1115.3421 1186.0460 1210.9803 1223.1182 1227.4622 1295.9874 1305.5399 1349.7049 1352.5010 1379.4343 1388.9990 1392.1913 1394.8408 1411.5435 1425.2965 1460.2900 1468.8682 1469.4725 1470.4973 1489.2679 1550.6709 1591.3625 1593.0670 1609.4487 2984.5892 2984.9420 3062.7737 3062.9692 3119.1019 3119.3063 3140.8775 3143.4008 3152.6336 3154.6581 3183.3178 3185.9371 1.0223 1.0159 5.8734 6.6237 5.2192 5.2417 5.5017 3.0516 4.6376 5.1154 5.3126 3.0984 5.8851 4.2547 2.9169 3.4963 8.1804 5.8348 3.8128 5.0585 2.7340 4.8434 4.7511 6.7933 8.3970 4.3877 3.1344 3.4848 9.2597 5.2712 1.2537 1.5031 1.6467 1.3331 4.0294 2.8620 1.9920 1.3618 1.3972 2.9822 1.8972 1.5848 1.6014 1.9369 2.9778 1.3149 1.4881 2.2398 3.7089 1.5304 2.1811 2.0063 3.4316 5.1621 5.6144 1.3198 1.6351 2.0611 5.2754 3.6523 1.1212 1.1807 1.0501 1.0470 2.5572 6.6752 7.9539 5.5396 6.1888 1.0383 1.0382 1.0974 1.0973 1.0981 1.0982 1.0917 1.0926 1.0894 1.0898 1.0948 1.0961 0.0011 0.0009 0.0056 0.0082 0.0170 0.0190 0.0679 0.0622 0.1145 0.1389 0.1507 0.1493 0.3027 0.2781 0.2910 0.4128 0.9791 0.8474 0.6174 0.8647 0.4746 0.8879 1.0070 1.5902 2.2236 1.1650 0.9998 1.1459 3.3182 2.1735 0.5341 0.6520 0.7732 0.6299 2.1697 1.5447 1.1217 0.7863 0.8148 1.7738 1.1680 1.0140 1.0485 1.3326 2.1059 0.9637 1.2333 1.9353 3.2691 1.3585 2.1584 2.0147 3.6832 5.5636 6.2945 1.5002 1.8673 2.3627 6.1930 4.3715 1.4086 1.5009 1.3360 1.3339 3.3417 9.4570 11.8678 8.2832 9.4452 5.4492 5.4503 6.0651 6.0653 6.2944 6.2956 6.3456 6.3609 6.3794 6.3901 6.5364 6.5549 0.0084 0.8769 0.0107 1.7960 0.0163 1.5905 3.0880 0.1341 5.6152 0.2625 2.6516 1.7815 2.0411 0.6915 0.0067 2.3536 7.5065 3.8017 10.7271 1.1445 0.3729 4.0663 0.3898 0.0463 2.5802 24.7949 0.5177 5.4652 40.9821 0.8067 0.0115 80.4375 6.3203 2.4307 0.0175 2.0825 0.1537 3.0684 0.9398 2.8213 10.2230 16.0579 0.3289 1.4653 22.7613 15.3726 112.6383 35.2190 341.0440 1.9073 3.7043 2.0468 4.9210 33.7582 77.3983 55.9832 15.4147 0.7323 23.1458 6.9756 29.9353 38.8113 1.1419 33.1499 8.1401 95.4610 0.7802 100.7720 66.7690 31.1889 6.6688 0.0020 35.4741 0.3718 17.8766 7.8252 2.7106 10.0544 2.7131 0.0200 3.9398 8 8 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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