Gaussian 09 GINC-KIMIK2067 CBGUSER 000297729 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26080.inp" -scrdir="/scratch/" chk=000297729.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 000297729 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 5 3 5 6 14 4 15 16 8 17 18 7 19 20 21 9 10 22 23 24 11 25 12 26 13 27 13 28 29 1.2112 1.5398 1.533 1.53 1.1172 1.5346 1.1066 1.1103 1.5267 1.1076 1.1084 1.5001 1.096 1.0955 1.0997 1.401 1.4024 1.0958 1.0967 1.0959 1.3977 1.0896 1.3975 1.092 1.3992 1.0886 1.3986 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 8 8 17 1 1 2 2 2 2 19 19 20 5 5 9 4 4 4 22 22 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 4 15 16 15 16 16 8 17 18 17 18 18 2 7 7 19 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 109.1836 111.4489 108.6477 108.2366 110.2565 109.0657 112.0111 109.5184 109.5013 109.872 110.0203 105.7227 111.4715 110.083 109.9331 109.7303 109.5806 105.8887 122.1996 120.9746 116.8184 111.2644 111.8882 111.2283 107.5562 107.3654 107.3098 121.5347 118.5021 119.9521 111.7454 111.5368 111.1732 107.377 107.4462 107.3292 119.8978 120.3319 119.7676 120.0057 119.5484 120.4436 120.0931 119.9291 119.9778 119.969 119.9347 120.0949 120.0737 119.9479 119.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 14 14 14 3 3 6 6 14 14 3 3 3 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 5 5 10 10 5 5 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 15 16 4 15 16 4 15 16 1 7 1 7 1 7 19 20 21 19 20 21 19 20 21 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 71.5229 -166.3162 -50.8145 -168.9598 -46.799 68.7028 -48.7619 73.3989 -171.0993 53.0306 -125.991 -68.4548 112.5235 172.3228 -6.6988 59.2445 179.5875 -60.4088 179.3218 -60.3352 59.6685 -60.7068 59.6362 179.6398 179.9756 57.9659 -58.3078 58.0169 -63.9929 179.7334 -57.9831 -179.9929 63.7334 -60.1538 60.0506 179.8037 62.0595 -177.7361 -57.983 177.9256 -61.87 57.8831 139.0947 -39.6935 -41.8709 139.3409 -179.3574 0.0487 -0.5865 178.8197 179.8854 0.44 1.0774 -178.368 -0.2147 179.7318 -179.6242 0.3223 -0.7655 179.659 178.6749 -0.9006 0.5277 -179.7141 -179.4188 0.3394 -0.0362 -179.7943 179.5386 -0.2195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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= 6105 NPrTT= 30702 LenC2= 5746 LenP2D= 19489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.47D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00255 0.00311 0.00359 0.00411 0.00685 0.01799 0.02066 0.02087 0.02102 0.02108 0.02109 0.02114 0.02128 0.02158 0.03303 0.03471 0.03560 0.04176 0.04514 0.04805 0.04851 0.05433 0.05495 0.05571 0.05702 0.06004 0.08298 0.08435 0.12047 0.12282 0.14657 0.15530 0.15940 0.15982 0.16000 0.16000 0.16003 0.16005 0.16008 0.16077 0.16190 0.16413 0.17508 0.21585 0.21998 0.22016 0.22183 0.23465 0.23663 0.25694 0.27140 0.28179 0.29212 0.29544 0.30065 0.31320 0.31894 0.32662 0.32836 0.32881 0.32974 0.33740 0.34069 0.34126 0.34161 0.34221 0.34357 0.34453 0.34649 0.34903 0.34957 0.35087 0.35817 0.41637 0.42079 0.45127 0.45752 0.45760 0.48269 0.84590 RFO step: Lambda=-1.78243772D-08. 1 2 0.00095199 0.00000084 0.00000026 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.39594 2.92398 2.91089 2.94694 2.09370 2.92097 2.09635 2.09158 2.91762 2.09760 2.09195 2.85040 2.08823 2.08778 2.08814 2.68686 2.68830 2.09156 2.09005 2.08918 2.66776 2.06890 2.66083 2.06955 2.67241 2.07028 2.67665 2.07026 2.07086 1.94988 1.94060 1.89383 1.88338 1.90648 1.88857 1.98499 1.89292 1.89631 1.90781 1.90589 1.87265 1.96190 1.91008 1.90596 1.91173 1.90755 1.86403 2.10025 2.09102 2.09096 1.91800 1.95961 1.92137 1.88925 1.88755 1.88624 2.15003 2.05890 2.07425 1.93983 1.93321 1.94547 1.87963 1.88195 1.88109 2.10233 2.10319 2.07766 2.10681 2.05677 2.11960 2.09721 2.09227 2.09371 2.09448 2.09469 2.09402 2.09129 2.09524 2.09665 1.20917 -2.94754 -0.91732 -2.96869 -0.84221 1.18801 -0.89365 1.23283 -3.02014 0.48226 -2.70624 -1.65613 1.43855 2.57767 -0.61083 1.04344 -3.13600 -1.03375 -3.09567 -0.99192 1.11032 -1.03475 1.06899 -3.11195 3.11410 0.98579 -1.04898 0.99590 -1.13241 3.11600 -1.04792 3.10696 1.07218 -1.03966 1.04916 -3.13963 1.08771 -3.10665 -1.01226 3.12433 -1.07003 1.02436 -3.12657 0.01596 0.06169 -3.07897 -3.14153 0.00298 -0.00088 -3.13955 -3.14020 0.00015 0.00228 -3.14054 -0.00102 -3.14088 3.13770 -0.00217 -0.00178 3.13966 3.14109 -0.00066 0.00154 -3.13952 3.14141 0.00035 -0.00015 3.14091 -3.14158 -0.00053 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 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 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 -0.00005 -0.00009 0.00006 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00005 -0.00004 -0.00006 0.00001 0.00008 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00003 0.00004 0.00008 0.00008 -0.00001 0.00002 0.00002 -0.00097 -0.00112 -0.00107 -0.00122 -0.00100 -0.00115 0.00025 0.00024 0.00026 0.00033 0.00032 0.00034 0.00028 0.00027 0.00029 0.00015 0.00014 0.00012 0.00005 0.00005 0.00003 0.00007 0.00007 0.00004 0.00004 0.00003 0.00004 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00106 0.00082 0.00121 0.00097 -0.00019 -0.00013 0.00005 0.00011 0.00018 0.00007 -0.00005 -0.00015 -0.00002 0.00007 -0.00008 0.00001 0.00003 0.00007 0.00013 0.00017 -0.00001 -0.00003 -0.00010 -0.00012 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00007 -0.00002 -0.00003 -0.00004 -0.00009 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00008 -0.00008 0.00007 -0.00005 0.00007 -0.00011 -0.00004 0.00005 0.00008 -0.00002 0.00004 -0.00001 -0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00013 -0.00008 -0.00005 -0.00008 -0.00007 0.00006 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00065 -0.00064 -0.00059 -0.00057 -0.00056 -0.00050 -0.00048 -0.00047 -0.00042 -0.00013 -0.00016 -0.00022 -0.00025 -0.00032 -0.00034 0.00017 0.00012 0.00012 0.00016 0.00010 0.00010 0.00018 0.00012 0.00012 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00006 -0.00006 -0.00004 0.00013 0.00013 0.00014 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00038 0.00037 0.00041 0.00039 0.00002 0.00006 0.00003 0.00008 -0.00014 0.00003 -0.00016 0.00002 0.00010 0.00004 0.00005 -0.00001 0.00015 0.00011 -0.00003 -0.00008 -0.00011 0.00002 -0.00005 0.00008 -0.00001 -0.00014 0.00003 -0.00010 -0.00001 0.00009 -0.00007 -0.00012 0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00012 -0.00009 0.00012 -0.00009 0.00001 -0.00010 0.00004 -0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00005 0.00006 -0.00012 0.00003 0.00001 0.00011 -0.00008 -0.00004 -0.00005 -0.00006 0.00007 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00071 -0.00066 -0.00061 -0.00052 -0.00047 -0.00043 -0.00050 -0.00045 -0.00040 -0.00110 -0.00128 -0.00129 -0.00146 -0.00131 -0.00149 0.00042 0.00036 0.00038 0.00049 0.00043 0.00045 0.00046 0.00039 0.00041 0.00011 0.00011 0.00011 0.00007 0.00008 0.00008 0.00001 0.00001 0.00001 0.00016 0.00016 0.00017 0.00013 0.00013 0.00014 0.00012 0.00012 0.00014 0.00144 0.00118 0.00161 0.00136 -0.00018 -0.00007 0.00008 0.00019 0.00003 0.00011 -0.00021 -0.00014 0.00008 0.00011 -0.00002 0.00000 0.00018 0.00017 0.00010 0.00009 -0.00012 -0.00001 -0.00015 -0.00004 -0.00001 -0.00012 -0.00001 -0.00011 2.39594 2.92407 2.91082 2.94682 2.09373 2.92090 2.09635 2.09157 2.91763 2.09760 2.09196 2.85035 2.08821 2.08781 2.08815 2.68684 2.68830 2.09156 2.09005 2.08918 2.66776 2.06889 2.66083 2.06955 2.67241 2.07028 2.67663 2.07025 2.07086 1.94981 1.94073 1.89374 1.88350 1.90639 1.88857 1.98489 1.89297 1.89629 1.90787 1.90588 1.87268 1.96188 1.91006 1.90601 1.91176 1.90753 1.86402 2.10029 2.09109 2.09085 1.91803 1.95963 1.92149 1.88918 1.88751 1.88618 2.14997 2.05897 2.07425 1.93982 1.93322 1.94549 1.87963 1.88194 1.88109 2.10233 2.10316 2.07769 2.10681 2.05678 2.11959 2.09721 2.09229 2.09369 2.09449 2.09464 2.09406 2.09129 2.09520 2.09670 1.20846 -2.94820 -0.91793 -2.96921 -0.84268 1.18758 -0.89415 1.23238 -3.02054 0.48116 -2.70751 -1.65742 1.43709 2.57636 -0.61232 1.04386 -3.13564 -1.03337 -3.09517 -0.99149 1.11077 -1.03429 1.06939 -3.11153 3.11421 0.98591 -1.04887 0.99597 -1.13233 3.11607 -1.04791 3.10697 1.07219 -1.03950 1.04932 -3.13946 1.08784 -3.10652 -1.01212 3.12445 -1.06991 1.02450 -3.12513 0.01714 0.06330 -3.07761 3.14148 0.00291 -0.00080 -3.13936 -3.14017 0.00026 0.00207 -3.14068 -0.00093 -3.14077 3.13767 -0.00217 -0.00160 3.13983 3.14119 -0.00056 0.00142 -3.13953 3.14126 0.00031 -0.00016 3.14079 -3.14159 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005459 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.341469e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 5 3 5 6 14 4 15 16 8 17 18 7 19 20 21 9 10 22 23 24 11 25 12 26 13 27 13 28 29 1.2679 1.5473 1.5404 1.5595 1.1079 1.5457 1.1093 1.1068 1.5439 1.11 1.107 1.5084 1.105 1.1048 1.105 1.4218 1.4226 1.1068 1.106 1.1055 1.4117 1.0948 1.408 1.0952 1.4142 1.0955 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 8 8 17 1 1 2 2 2 2 19 19 20 5 5 9 4 4 4 22 22 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 4 15 16 15 16 16 8 17 18 17 18 18 2 7 7 19 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 111.7199 111.1884 108.5082 107.9098 109.233 108.2069 113.7313 108.4565 108.6508 109.3094 109.1997 107.2949 112.4086 109.4398 109.2035 109.5342 109.2945 106.8009 120.3354 119.8069 119.8033 109.8933 112.2775 110.0867 108.2463 108.1487 108.0735 123.1879 117.9663 118.8458 111.1439 110.7648 111.4673 107.6949 107.828 107.7784 120.4544 120.5041 119.0413 120.7116 117.8443 121.4441 120.1611 119.8781 119.9608 120.0048 120.0167 119.9784 119.8222 120.0486 120.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 14 14 14 3 3 6 6 14 14 3 3 3 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 5 5 10 10 5 5 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 15 16 4 15 16 4 15 16 1 7 1 7 1 7 19 20 21 19 20 21 19 20 21 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 24 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 69.2803 -168.8814 -52.5585 -170.0933 -48.255 68.0679 -51.2023 70.636 -173.0411 27.6316 -155.0561 -94.8894 82.4229 147.6897 -34.998 59.7848 -179.6796 -59.2297 -177.3686 -56.833 63.6169 -59.2868 61.2488 -178.3013 178.4248 56.4817 -60.1024 57.0607 -64.8824 178.5335 -60.0413 178.0155 61.4315 -59.5683 60.1126 -179.8877 62.3212 -177.9979 -57.9982 179.0109 -61.3082 58.6915 -179.139 0.9146 3.5344 -176.412 180.0035 0.171 -0.0505 -179.8831 -179.9204 0.0088 0.1309 -179.94 -0.0582 -179.9594 179.7768 -0.1244 -0.1021 179.889 179.9714 -0.0375 0.0882 -179.8811 179.9894 0.0201 -0.0085 179.9608 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407524 0.000000 2.928981 1.539826 0.000000 3.609798 2.548950 1.534560 0.000000 1.211217 1.533039 2.504526 3.110060 0.000000 3.021466 1.529997 2.536721 3.896352 2.481761 0.000000 2.363818 2.583736 3.683934 3.849039 1.500119 3.552909 0.000000 4.710340 3.904418 2.529971 1.526687 4.469086 5.059308 5.300578 0.000000 3.540709 3.068762 4.418547 4.657865 2.532076 3.735834 1.400964 6.177491 0.000000 2.902927 3.759581 4.537628 4.345460 2.495007 4.849864 1.402444 5.635346 2.427237 0.000000 4.721659 4.421846 5.691586 5.702750 3.808969 5.112868 2.422426 7.192343 1.397654 2.797868 0.000000 4.267516 4.924654 5.781758 5.446086 3.785480 5.974958 2.424912 6.727754 2.800888 1.397522 2.423875 0.000000 5.014007 5.191955 6.270919 6.039157 4.297282 6.083298 2.797555 7.432365 2.423298 2.421130 1.399217 1.398595 0.000000 3.295263 1.117197 2.172398 2.696444 2.187304 2.169268 2.616522 4.138591 2.688491 3.823926 3.913379 4.761789 4.797475 0.000000 3.901005 2.175868 1.106644 2.175788 3.455902 2.679254 4.611084 2.762967 5.142633 5.569330 6.424191 6.767147 7.135428 2.591506 0.000000 2.595118 2.178381 1.110312 2.180435 2.665594 2.853299 4.046452 2.766487 4.985172 4.756628 6.283948 6.103003 6.758064 3.089904 1.767308 0.000000 4.300631 2.784734 2.179200 1.107595 3.530856 4.136305 3.955248 2.167775 4.472882 4.524863 5.391701 5.428845 5.810585 2.465800 2.542595 3.099659 0.000000 3.162324 2.785412 2.177852 1.108356 2.760506 4.250863 3.278661 2.166424 4.290979 3.474501 5.224085 4.573480 5.340278 2.984464 3.094398 2.543155 1.768442 0.000000 4.030898 2.181357 2.793369 4.152812 3.454272 1.095970 4.468407 5.158318 4.503239 5.782903 5.831208 6.866026 6.886149 2.521492 2.481653 3.246839 4.259566 4.746197 0.000000 3.365650 2.188762 3.501185 4.720639 2.745125 1.095491 3.449727 6.003656 3.306785 4.810674 4.603232 5.779405 5.694066 2.523577 3.713309 3.845074 4.836899 4.939060 1.767927 0.000000 2.804326 2.183697 2.803589 4.274328 2.731556 1.099658 4.021296 5.260358 4.444094 5.181802 5.828384 6.409505 6.681134 3.096553 2.987431 2.676624 4.753319 4.563917 1.769126 1.768111 0.000000 5.400081 4.234210 2.801855 2.184276 5.094523 5.178936 6.004527 1.095775 6.738558 6.508072 7.803059 7.599754 8.186184 4.405060 2.580937 3.129928 2.539437 3.091855 5.045636 6.174489 5.409402 0.000000 4.543191 4.230868 2.798292 2.182369 4.590599 5.267376 5.577867 1.096679 6.614457 5.823117 7.683307 7.010305 7.854776 4.710743 3.124092 2.578869 3.091553 2.533762 5.459423 6.250863 5.240972 1.766701 0.000000 5.424311 4.718663 3.489055 2.177212 5.143783 5.993282 5.746910 1.095863 6.614403 5.879724 7.472886 6.825689 7.564166 4.798294 3.774077 3.776164 2.505007 2.502450 6.118852 6.875241 6.259631 1.766826 1.766229 0.000000 3.820101 2.816886 4.293746 4.789545 2.756636 3.125553 2.166061 6.306679 1.089631 3.417066 2.157070 3.890471 3.408966 2.347454 4.822341 4.934523 4.546352 4.665597 3.756870 2.538191 3.964757 6.707726 6.784275 6.858222 0.000000 2.680567 4.030000 4.498533 4.228581 2.682252 5.163245 2.161005 5.321141 3.413702 1.092032 3.889712 2.166140 3.413923 4.313675 5.592201 4.501953 4.633639 3.232658 6.115091 5.295474 5.310176 6.283303 5.331733 5.537950 4.315611 0.000000 5.649588 5.091400 6.423957 6.490315 4.687381 5.604476 3.409076 7.988480 2.157970 3.886473 1.088635 3.409913 2.159896 4.455970 7.039328 7.093569 6.059857 6.123435 6.203611 4.966472 6.401458 8.510379 8.550665 8.273289 2.481795 4.978261 0.000000 4.964777 5.853265 6.563675 6.083617 4.652277 6.956192 3.411544 7.230748 3.889749 2.158101 3.411024 1.088865 2.160773 5.738036 7.587241 6.805043 6.116417 5.112887 7.862882 6.809318 7.321608 8.174373 7.449684 7.208286 4.979321 2.494246 4.309596 0.000000 6.082285 6.251401 7.319525 7.008771 5.386594 7.122527 3.886895 8.368087 3.409674 3.408199 2.160163 2.159924 1.089343 5.790806 8.165726 7.829940 6.710562 6.297689 7.895102 6.681694 7.743160 9.125753 8.821981 8.417126 4.306741 4.314454 2.486988 2.488901 0.000000 1.2291484 0.4640583 0.4088490 -9.91298 -9.91163 -9.91125 -9.90473 -9.88819 -9.88728 -9.88537 -9.87456 -0.98005 -0.79396 -0.74085 -0.70130 -0.68910 -0.68404 -0.61225 -0.59146 -0.55951 -0.54333 -0.52327 -0.49157 -0.45883 -0.43585 -0.42070 -0.40438 -0.39935 -0.38953 -0.38370 -0.38180 -0.36865 -0.35080 -0.34792 -0.33478 -0.32789 -0.31968 -0.31800 -0.30686 -0.30433 -0.28788 -0.27867 -0.27358 -0.23803 -0.23531 -0.19904 -0.07951 -0.04451 -0.01392 0.07747 0.08575 0.10005 0.10059 0.10760 0.12243 0.12882 0.13016 0.13728 0.14280 0.14716 0.15444 0.16422 0.16937 0.17511 0.17650 0.18908 0.19197 0.20783 0.21204 0.21785 0.22532 0.22986 0.24121 0.24382 0.25916 0.26306 0.27013 0.27984 0.28401 0.29536 0.29942 0.31330 0.31538 0.33054 0.33794 0.34299 0.35498 0.35983 0.36916 0.37363 0.38532 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85920 0.97438 0.84184 1.31238 0.97924 1.11315 0.40555 0.34567 0.19921 1.17428 0.81404 0.72454 0.58079 0.87773 0.87307 0.89037 0.07071 0.00082 0.12941 1.17430 0.81417 0.72385 0.63799 0.86521 0.86513 0.92987 0.13041 0.05920 0.20080 1.17428 0.81426 0.72436 0.60421 0.88533 0.86322 0.91514 0.12203 0.06792 0.18282 1.17457 0.81368 0.79075 0.37651 0.92170 0.68125 0.88637 0.07690 0.19224 0.04822 1.17422 0.81427 0.72537 0.70543 0.92139 0.86401 0.93718 0.23702 0.13120 0.24513 1.17434 0.81385 0.75821 0.42140 0.89579 0.85166 0.87360 -0.06948 -0.00723 -0.08029 1.17422 0.81434 0.72606 0.67733 0.88759 0.90990 0.92259 0.16277 0.20182 0.23072 1.17436 0.81399 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439890 0.000000 2.838570 1.547305 0.000000 3.348279 2.590063 1.545710 0.000000 1.267879 1.540378 2.555581 3.181458 0.000000 3.279232 1.559456 2.563261 3.954669 2.506408 0.000000 2.404981 2.637719 3.922527 4.356036 1.508366 3.327721 0.000000 4.485045 3.960651 2.567579 1.543939 4.582588 5.122116 5.844545 0.000000 3.708401 3.056774 4.499505 4.924656 2.577720 3.544452 1.421825 6.467274 0.000000 2.810141 3.920163 5.040028 5.343337 2.512264 4.542200 1.422589 6.742602 2.448885 0.000000 4.864478 4.468142 5.902802 6.230936 3.863451 4.840816 2.459526 7.772601 1.411720 2.823842 0.000000 4.218136 5.096359 6.322314 6.564342 3.818758 5.611719 2.460157 8.000304 2.827884 1.408049 2.449170 0.000000 5.071551 5.320626 6.689267 6.948496 4.350198 5.738451 2.842905 8.458764 2.449282 2.446125 1.414177 1.416420 0.000000 3.272211 1.107939 2.170270 2.756613 2.173631 2.176952 2.759251 4.200597 2.696802 4.150939 4.051235 5.133934 5.096776 0.000000 3.876562 2.170626 1.109341 2.180337 3.493422 2.691878 4.773240 2.786361 5.134177 5.988025 6.533949 7.222071 7.458797 2.557623 0.000000 2.534902 2.171302 1.106814 2.177038 2.725847 2.854934 4.225342 2.807333 5.056445 5.138235 6.443233 6.505295 7.066734 3.076816 1.784859 0.000000 4.032866 2.811623 2.182517 1.110004 3.555670 4.195940 4.453309 2.182184 4.716683 5.548753 5.947861 6.624824 6.799090 2.519416 2.543370 3.093455 0.000000 2.798602 2.834930 2.177233 1.107011 2.845585 4.313275 3.911116 2.176858 4.682305 4.670711 5.901315 5.889568 6.422101 3.076372 3.091986 2.512090 1.779869 0.000000 4.250956 2.196764 2.806401 4.192203 3.474920 1.105043 4.287650 5.194472 4.280767 5.574431 5.544873 6.594029 6.584572 2.505235 2.477638 3.245237 4.305030 4.790934 0.000000 3.673327 2.226829 3.537718 4.797932 2.750665 1.104804 3.055384 6.084757 3.012117 4.214091 4.138656 5.080609 5.052085 2.553595 3.734536 3.853592 4.916749 5.027411 1.790592 0.000000 3.133633 2.199217 2.804905 4.294990 2.773877 1.104999 3.773845 5.286946 4.289759 4.765664 5.551031 5.925405 6.261654 3.096779 2.987889 2.651810 4.779523 4.580060 1.789646 1.788601 0.000000 5.230523 4.271839 2.833095 2.200357 5.189381 5.221150 6.466091 1.106807 6.940834 7.495906 8.276271 8.744219 9.093357 4.434844 2.596828 3.176899 2.552029 3.105710 5.058368 6.231758 5.423501 0.000000 4.342495 4.284352 2.831226 2.194951 4.723402 5.316906 6.094978 1.106009 6.907758 6.859007 8.231636 8.187816 8.802107 4.768946 3.144291 2.618974 3.106357 2.534189 5.481980 6.318240 5.251367 1.786737 0.000000 5.148246 4.785463 3.532884 2.203479 5.260625 6.070565 6.385662 1.105545 6.979204 7.193560 8.199270 8.379554 8.833335 4.880131 3.805354 3.820634 2.528453 2.527659 6.169502 6.973529 6.298574 1.787877 1.786668 0.000000 4.076132 2.701463 4.128527 4.624804 2.821309 3.103433 2.191003 6.141078 1.094813 3.448127 2.166133 3.922585 3.434250 2.059558 4.562150 4.853071 4.273642 4.626924 3.603164 2.637638 4.045259 6.457777 6.689147 6.697116 0.000000 2.434427 4.200064 5.072320 5.344414 2.666400 4.856042 2.162981 6.602326 3.430093 1.095159 3.918697 2.188798 3.448651 4.648240 6.093717 4.952765 5.745024 4.563430 5.931229 4.699663 4.857989 7.435144 6.552766 7.048128 4.340392 0.000000 5.837386 5.103301 6.542347 6.863368 4.750130 5.368195 3.450445 8.396998 2.175792 3.919387 1.095545 3.442325 2.178893 4.515640 7.045687 7.188564 6.438364 6.645888 5.908947 4.602258 6.185037 8.807289 8.949425 8.805074 2.488950 5.014217 0.000000 4.863916 6.059247 7.205048 7.394965 4.685887 6.567030 3.451472 8.768908 3.923417 2.173969 3.442077 1.095533 2.181091 6.168387 8.151827 7.287558 7.521170 6.627815 7.584760 6.049754 6.773930 9.576872 8.878276 9.101870 5.018107 2.527442 4.347817 0.000000 6.142008 6.391667 7.770214 7.992915 5.445946 6.758128 3.938755 9.501105 3.441792 3.439285 2.180089 2.182975 1.095851 6.112813 8.521019 8.162249 7.791502 7.453480 7.569592 6.006858 7.290610 10.136684 9.865715 9.833148 4.336093 4.358317 2.510030 2.513894 0.000000 1.5560062 0.3853441 0.3663199 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= 159 159 159 159 159 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 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= 6105 NPrTT= 30702 LenC2= 5686 LenP2D= 19212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.055464275604 -541.164407199291 -0.108942923687 -541.285890827797 -0.121483628505 -540.563855366533 0.722035461264 -541.273296532361 -0.709441165829 -541.356967324370 -0.083670792009 -541.357530048623 -0.000562724253 -541.357659082528 -0.000129033904 -541.357675549596 -0.000016467069 -541.357667673032 0.000007876564 -541.357667724428 -0.000000051396 -541.357667883514 -0.000000159087 -541.357667957607 -0.000000074093 -541.357667974811 -0.000000017204 -541.357667975614 -0.000000000802 -541.357667975636 -0.000000000022 -541.357667975646 -0.000000000010 -541.357667976 17 5.390980375544e+02 -2.790226046642e+03 9.440064722959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61330492e-01 -2.02646736e-01 1.05756726e+00 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 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 1 1 1 -0.022407137 0.005040140 -0.073537662 -0.001384596 0.000279860 0.006337708 -0.002370023 0.000278136 -0.001065758 0.001037666 -0.001062263 -0.000273487 0.022497808 -0.007633213 0.069874429 -0.003219718 0.008602873 -0.000856334 -0.008537200 0.001758224 -0.005034885 -0.000548178 -0.005885339 -0.000590832 -0.002653984 0.004028690 0.007882282 -0.000412125 -0.004719670 -0.009359321 0.004113089 0.005621152 0.007402757 0.002713990 -0.007137746 -0.006459733 0.010574680 -0.002821697 0.003426091 -0.001850147 0.000875268 -0.006797643 -0.000158015 0.000048539 0.002589780 0.002467168 0.000048833 0.000537251 0.000124573 0.000915393 0.001101915 0.000001650 0.000088384 -0.000707369 -0.003922152 0.000210373 0.005075885 0.005517089 0.004664926 0.001238827 -0.000811209 -0.000513180 -0.003824848 -0.004645838 0.002660788 0.004534999 -0.001383352 0.001320877 -0.005927894 0.000533444 -0.006681027 0.001028957 -0.001998487 0.002715123 0.002487172 -0.001948912 -0.000217573 -0.001681649 0.002413269 0.002278348 0.003465599 0.002194482 -0.003506020 -0.002100696 0.004062165 -0.001258200 0.001234459 0.073537662 0.012026978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.368882889675 -541.368915785319 -0.000032895644 -541.368915647501 0.000000137818 -541.368915882652 -0.000000235151 -541.368915941065 -0.000000058413 -541.368915945294 -0.000000004229 -541.368915945470 -0.000000000176 -541.368915945485 -0.000000000015 -541.368915945 8 5.384635563306e+02 -2.762912394499e+03 9.308124443903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750491 -9.984484 -9.923789 -9.922359 -9.922316 -9.919650 -9.917596 -9.914352 -9.910744 -9.892715 -9.884544 -9.883200 -9.874577 -0.945351 -0.788287 -0.734134 -0.698249 -0.686789 -0.677496 -0.606985 -0.591097 -0.559701 -0.541859 -0.517795 -0.488640 -0.462334 -0.432337 -0.413624 -0.404816 -0.393104 -0.385689 -0.383686 -0.377627 -0.360059 -0.347583 -0.342814 -0.333867 -0.326419 -0.315534 -0.314861 -0.306997 -0.298081 -0.280958 -0.274470 -0.271526 -0.239726 -0.235981 -0.199025 -0.095673 -0.049090 -0.009236 0.076089 0.088224 0.095483 0.100284 0.113985 0.117404 0.123836 0.130802 0.138053 0.140435 0.152914 0.158493 0.161971 0.168945 0.171940 0.176162 0.186580 0.190928 0.202301 0.211470 0.212621 0.220353 0.220747 0.236811 0.248285 0.259107 0.264945 0.270590 0.278435 0.279547 0.284972 0.289610 0.308109 0.318560 0.326736 0.333151 0.345633 0.350726 0.352243 0.358928 0.369552 0.379711 0.391655 0.395792 0.398564 0.410518 0.419032 0.425659 0.435136 0.436771 0.447670 0.466789 0.479227 0.495504 0.503683 0.519760 0.543526 0.551949 0.591712 0.603182 0.614312 0.628952 0.647717 0.666127 0.689299 0.722445 0.781764 0.798981 0.818219 0.867353 0.879918 0.901848 0.910811 0.944096 0.958065 0.969492 0.989122 1.014698 1.037884 1.040116 1.045392 1.060799 1.084908 1.100291 1.114167 1.118910 1.139359 1.152070 1.191181 1.199781 1.235474 1.272077 1.278301 1.317030 1.366123 1.459277 1.482273 1.716518 22.307558 22.490299 22.531848 22.544222 22.585699 22.612206 22.638139 22.668476 22.673012 22.685187 22.698737 22.767131 41.561615 29.116890 15.955589 15.953485 15.954580 15.955959 15.955534 15.955675 15.954387 15.957123 15.956815 15.957675 15.958670 15.957742 2.610942 1.509673 1.411812 1.566805 1.612700 1.423240 1.385735 1.567426 1.450119 1.502418 1.301989 1.182049 1.279321 1.194935 1.388360 1.242489 0.998167 1.240312 1.321863 1.170682 1.636618 1.071823 1.078579 1.150025 1.352402 1.337759 1.337023 1.444786 1.351475 1.263370 1.169586 1.281337 1.175469 1.322021 2.308344 1.739320 1.383031 1.719785 1.160082 1.284034 1.225780 1.096337 1.350408 1.204358 1.141133 1.176834 1.057819 1.104709 1.399670 1.310627 1.076874 1.121422 1.073635 1.210371 0.890947 1.092805 1.442994 1.431966 1.335490 1.257620 1.221600 1.251875 1.213505 1.375215 1.422602 1.353068 1.458429 1.264638 1.346392 1.497481 1.659598 1.504166 1.345885 1.549095 1.516434 1.564315 1.817910 1.762155 1.609429 1.436343 1.789548 1.847489 1.914722 2.046998 2.430834 1.951818 2.415351 2.041309 1.753802 1.758912 2.001666 2.091510 2.020645 2.508305 2.054013 2.185335 2.213453 2.122853 2.954914 2.117409 2.024041 2.364965 2.193764 2.814792 2.697648 2.204497 2.365190 2.947561 2.808504 2.889365 3.042152 2.864450 2.987109 2.893675 2.896222 3.025708 2.788311 2.964358 2.913700 2.784497 2.672470 2.628574 2.672953 2.631894 2.605945 2.575942 2.725974 2.660793 2.600766 2.771564 2.723459 2.748886 2.767893 2.868914 2.906698 5.166710 57.410686 57.412869 57.413261 57.406179 57.402077 57.403899 57.394517 57.394514 57.386912 57.387988 57.385070 57.380648 105.843037 5.384635563306D+02 PT1686.400S 2018-04-21T11:58:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H H -0.163072 -0.135775 -0.400946 -0.353572 0.037809 -0.755210 0.368145 -0.707345 -0.393361 -0.391097 -0.241658 -0.230748 -0.232733 0.221313 0.196795 0.225365 0.194344 0.209903 0.228314 0.216611 0.244353 0.210935 0.218349 0.219190 0.245507 0.263166 0.233951 0.235673 0.235797 0.00000 -9.91965 -9.91760 -9.91435 -9.91074 -9.89271 -9.88454 -9.88320 -9.87458 -0.94535 -0.78829 -0.73413 -0.69825 -0.68679 -0.67750 -0.60699 -0.59110 -0.55970 -0.54186 -0.51780 -0.48864 -0.46233 -0.43234 -0.41362 -0.40482 -0.39310 -0.38569 -0.38369 -0.37763 -0.36006 -0.34758 -0.34281 -0.33387 -0.32642 -0.31553 -0.31486 -0.30700 -0.29808 -0.28096 -0.27447 -0.27153 -0.23973 -0.23598 -0.19903 -0.09567 -0.04909 -0.00924 0.07609 0.08822 0.09548 0.10028 0.11399 0.11740 0.12384 0.13080 0.13805 0.14044 0.15291 0.15849 0.16197 0.16894 0.17194 0.17616 0.18658 0.19093 0.20230 0.21147 0.21262 0.22035 0.22075 0.23681 0.24828 0.25911 0.26495 0.27059 0.27844 0.27955 0.28497 0.28961 0.30811 0.31856 0.32674 0.33315 0.34563 0.35073 0.35224 0.35893 0.36955 0.37971 0.39165 0.39579 0.39856 0.41052 0.41903 0.42566 0.43514 0.43677 0.44767 0.46679 0.47923 0.49550 0.50368 0.51976 0.54353 0.55195 0.59171 0.60318 0.61431 0.62895 0.64772 0.66613 0.68930 0.72245 0.78176 0.79898 0.81822 0.86735 0.87992 0.90185 0.91081 0.94410 0.95807 0.96949 0.98912 1.01470 1.03788 1.04012 1.04539 1.06080 1.08491 1.10029 1.11417 1.11891 1.13936 1.15207 1.19118 1.19978 1.23547 1.27208 1.27830 1.31703 1.36612 1.45928 1.48227 1.71652 22.30756 22.49030 22.53185 22.54422 22.58570 22.61221 22.63814 22.66848 22.67301 22.68519 22.69874 22.76713 41.56161 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75049 -9.98448 -9.92379 -9.92236 -9.92232 -9.91965 -9.91760 -9.91435 -9.91074 -9.89271 -9.88454 -9.88320 -9.87458 -0.94535 -0.78829 -0.73413 -0.69825 -0.68679 -0.67750 -0.60699 -0.59110 -0.55970 -0.54186 -0.51780 -0.48864 -0.46233 -0.43234 -0.41362 -0.40482 -0.39310 -0.38569 -0.38369 -0.37763 -0.36006 -0.34758 -0.34281 -0.33387 -0.32642 -0.31553 -0.31486 -0.30700 -0.29808 -0.28096 -0.27447 -0.27153 -0.23973 -0.23598 -0.19903 -0.09567 -0.04909 -0.00924 0.07609 0.08822 0.09548 0.10028 0.11399 0.11740 0.12384 0.13080 0.13805 0.14044 0.15291 0.15849 0.16197 0.16894 0.17194 0.17616 0.18658 0.19093 0.20230 0.21147 0.21262 0.22035 0.22075 0.23681 0.24828 0.25911 0.26495 0.27059 0.27844 0.27955 0.28497 0.28961 0.30811 0.31856 0.32674 0.33315 0.34563 0.35073 0.35224 0.35893 0.36955 0.37971 0.39165 0.39579 0.39856 0.41052 0.41903 0.42566 0.43514 0.43677 0.44767 0.46679 0.47923 0.49550 0.50368 0.51976 0.54353 0.55195 0.59171 0.60318 0.61431 0.62895 0.64772 0.66613 0.68930 0.72245 0.78176 0.79898 0.81822 0.86735 0.87992 0.90185 0.91081 0.94410 0.95807 0.96949 0.98912 1.01470 1.03788 1.04012 1.04539 1.06080 1.08491 1.10029 1.11417 1.11891 1.13936 1.15207 1.19118 1.19978 1.23547 1.27208 1.27830 1.31703 1.36612 1.45928 1.48227 1.71652 22.30756 22.49030 22.53185 22.54422 22.58570 22.61221 22.63814 22.66848 22.67301 22.68519 22.69874 22.76713 41.56161 0.58055 -0.00004 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85915 0.97528 0.86786 1.32158 0.97925 1.06503 0.43282 0.34482 0.24334 1.17431 0.81403 0.72242 0.60162 0.87367 0.85687 0.89701 0.06210 0.02452 0.13788 1.17431 0.81419 0.72312 0.64315 0.85513 0.86895 0.93068 0.10827 0.07768 0.18148 1.17430 0.81428 0.72402 0.61115 0.87689 0.86389 0.91259 0.10752 0.09763 0.18203 1.17467 0.81369 0.79005 0.39199 0.92461 0.68229 0.83847 0.03305 0.16698 0.07254 1.17426 0.81429 0.72408 0.71224 0.92745 0.84285 0.93001 0.23720 0.12681 0.23603 1.17438 0.81384 0.75382 0.47162 0.90222 0.79538 0.90162 -0.09695 0.17747 -0.19167 1.17426 0.81437 0.72495 0.68734 0.87172 0.91031 0.91729 0.14927 0.21482 0.23246 1.17440 0.81397 0.75384 0.56648 0.93137 0.76640 0.90829 0.07255 0.23327 0.13501 1.17441 0.81400 0.75569 0.55964 0.92108 0.75110 0.92994 0.04518 0.20796 0.19696 1.17441 0.81411 0.75404 0.53073 0.91426 0.77629 0.91644 0.00048 0.22580 0.14344 1.17441 0.81414 0.75512 0.53215 0.92739 0.77295 0.90563 0.04630 0.22782 0.07165 1.17445 0.81413 0.75929 0.53228 0.94089 0.75746 0.89386 0.14440 0.20550 0.00398 0.51649 0.27950 0.51329 0.30187 0.50948 0.26969 0.51428 0.30197 0.51401 0.25953 0.51023 0.26726 0.51167 0.25796 0.50900 0.25635 0.51108 0.28483 0.51051 0.27247 0.51139 0.27340 0.51743 0.24702 0.50960 0.21140 0.51564 0.25438 0.51535 0.25151 0.51536 0.25134 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 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 H H H -0.221649 -0.164422 -0.376951 -0.364298 0.111671 -0.725225 0.298275 -0.696792 -0.355575 -0.355944 -0.249981 -0.227550 -0.226241 0.204009 0.184831 0.220823 0.183745 0.226458 0.222515 0.230371 0.234654 0.204088 0.217015 0.215211 0.235547 0.278995 0.229983 0.233142 0.233293 0.00000 6.39536502e-01 3.99616713e-01 9.98930344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6255 1.0157 2.5390 3.1813 -70.1289 -80.5336 -79.1305 -2.0633 -2.4621 1.8725 6.4688 -3.9359 -2.5328 -2.0633 -2.4621 1.8725 72.7932 19.0309 -0.6101 -0.7038 6.4148 -1.1851 21.7370 10.4329 -4.0732 7.9610 -3122.0818 -676.9021 -477.9506 -247.4724 64.2228 -208.5530 -37.4699 53.9207 -22.8535 -695.7937 -597.9909 -191.8689 18.4243 16.9564 -74.6774 0 -541.3689159 8.794E-9 1.382E-5 4.8093581,-2.9262469,-1.8831112,-1.5340226,-1.8304908,1.3921272 C01 [X(C12H16O1)] 0.6395365 0.3996167 0.9989303 @ -0.000014989 -0.000002932 -0.000000707 0.000046863 0.000066274 -0.000007418 -0.000041576 -0.000036944 -0.000000621 0.000011116 0.000023192 -0.000001348 0.000005428 -0.000017561 0.000026582 -0.000016897 -0.000054736 -0.000002013 -0.000010557 0.000018914 -0.000011582 0.000001129 -0.000000619 -0.000004748 -0.000003352 -0.000005083 -0.000000097 0.000000333 -0.000007649 0.000001314 -0.000001810 0.000003869 -0.000001822 0.000003581 0.000002423 0.000010194 -0.000000711 0.000003192 -0.000010109 -0.000003942 -0.000007111 -0.000001432 0.000000654 0.000002077 0.000001584 0.000004145 0.000001356 0.000000435 0.000002844 0.000000385 -0.000001026 0.000004789 -0.000009895 0.000000406 0.000005691 0.000004987 -0.000002362 0.000008975 0.000009248 -0.000000710 0.000000337 0.000008970 -0.000000819 0.000001409 -0.000000149 0.000001908 0.000000245 -0.000002386 0.000003287 0.000000007 -0.000001723 0.000004048 -0.000003854 -0.000001252 -0.000003637 0.000002296 -0.000001209 0.000001418 0.000002348 0.000000836 -0.000001213 -0.000003164 0.000002166 -0.000003734 -0.000001336 0.000001359 0.000004220 160.12779999999998 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297729 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20383.inp" -scrdir="/scratch/" chk=000297729-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297729 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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| 0.000227 0.000057 0.055203 0.018463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.113448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.2675136153 162 376 162 48 48 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 0 160.12779999999998 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439890 0.000000 2.838570 1.547305 0.000000 3.348280 2.590064 1.545710 0.000000 1.267878 1.540378 2.555580 3.181458 0.000000 3.279232 1.559456 2.563261 3.954670 2.506409 0.000000 2.404980 2.637718 3.922526 4.356036 1.508366 3.327721 0.000000 4.485046 3.960651 2.567579 1.543939 4.582587 5.122116 5.844545 0.000000 3.708400 3.056774 4.499505 4.924657 2.577720 3.544452 1.421825 6.467274 0.000000 2.810141 3.920162 5.040027 5.343337 2.512264 4.542200 1.422589 6.742602 2.448885 0.000000 4.864477 4.468141 5.902801 6.230936 3.863451 4.840816 2.459525 7.772600 1.411720 2.823842 0.000000 4.218135 5.096358 6.322313 6.564342 3.818758 5.611719 2.460157 8.000304 2.827884 1.408049 2.449170 0.000000 5.071550 5.320625 6.689266 6.948496 4.350198 5.738451 2.842905 8.458764 2.449282 2.446125 1.414177 1.416419 0.000000 3.272211 1.107939 2.170270 2.756614 2.173631 2.176952 2.759251 4.200597 2.696802 4.150940 4.051234 5.133935 5.096776 0.000000 3.876562 2.170627 1.109342 2.180337 3.493422 2.691879 4.773240 2.786361 5.134177 5.988025 6.533949 7.222071 7.458797 2.557623 0.000000 2.534903 2.171303 1.106814 2.177039 2.725847 2.854935 4.225342 2.807333 5.056445 5.138234 6.443232 6.505295 7.066734 3.076816 1.784859 0.000000 4.032866 2.811623 2.182517 1.110004 3.555669 4.195939 4.453309 2.182185 4.716682 5.548753 5.947860 6.624824 6.799089 2.519416 2.543370 3.093455 0.000000 2.798603 2.834930 2.177232 1.107010 2.845585 4.313276 3.911116 2.176858 4.682306 4.670712 5.901315 5.889569 6.422101 3.076372 3.091986 2.512090 1.779868 0.000000 4.250956 2.196764 2.806402 4.192204 3.474920 1.105043 4.287649 5.194472 4.280766 5.574430 5.544872 6.594028 6.584572 2.505235 2.477638 3.245238 4.305030 4.790934 0.000000 3.673327 2.226828 3.537717 4.797931 2.750665 1.104804 3.055384 6.084757 3.012116 4.214090 4.138655 5.080609 5.052085 2.553594 3.734535 3.853591 4.916748 5.027411 1.790591 0.000000 3.133633 2.199217 2.804905 4.294990 2.773877 1.104999 3.773845 5.286945 4.289759 4.765664 5.551031 5.925405 6.261654 3.096778 2.987888 2.651810 4.779522 4.580059 1.789645 1.788601 0.000000 5.230523 4.271840 2.833095 2.200356 5.189380 5.221150 6.466090 1.106807 6.940833 7.495905 8.276270 8.744219 9.093357 4.434844 2.596828 3.176899 2.552029 3.105709 5.058368 6.231757 5.423500 0.000000 4.342495 4.284353 2.831226 2.194951 4.723401 5.316906 6.094977 1.106009 6.907758 6.859007 8.231636 8.187816 8.802106 4.768946 3.144291 2.618974 3.106357 2.534188 5.481980 6.318239 5.251367 1.786737 0.000000 5.148247 4.785463 3.532884 2.203479 5.260625 6.070566 6.385662 1.105545 6.979204 7.193561 8.199270 8.379554 8.833335 4.880131 3.805355 3.820634 2.528454 2.527659 6.169502 6.973529 6.298574 1.787877 1.786669 0.000000 4.076131 2.701462 4.128526 4.624804 2.821310 3.103432 2.191003 6.141077 1.094814 3.448126 2.166133 3.922585 3.434250 2.059558 4.562149 4.853071 4.273641 4.626923 3.603163 2.637638 4.045259 6.457776 6.689147 6.697116 0.000000 2.434426 4.200064 5.072320 5.344414 2.666400 4.856042 2.162981 6.602326 3.430093 1.095160 3.918697 2.188798 3.448651 4.648241 6.093717 4.952765 5.745024 4.563430 5.931229 4.699664 4.857990 7.435144 6.552765 7.048128 4.340392 0.000000 5.837386 5.103300 6.542347 6.863369 4.750131 5.368195 3.450445 8.396997 2.175792 3.919386 1.095545 3.442325 2.178892 4.515640 7.045687 7.188564 6.438364 6.645888 5.908947 4.602257 6.185037 8.807289 8.949425 8.805074 2.488950 5.014217 0.000000 4.863916 6.059247 7.205048 7.394965 4.685887 6.567030 3.451473 8.768908 3.923417 2.173969 3.442077 1.095533 2.181092 6.168387 8.151827 7.287558 7.521170 6.627816 7.584760 6.049754 6.773931 9.576872 8.878275 9.101870 5.018108 2.527442 4.347817 0.000000 6.142008 6.391667 7.770214 7.992915 5.445947 6.758127 3.938756 9.501105 3.441792 3.439284 2.180090 2.182974 1.095851 6.112813 8.521019 8.162248 7.791501 7.453480 7.569592 6.006859 7.290610 10.136684 9.865714 9.833148 4.336094 4.358317 2.510030 2.513894 0.000000 C12H16O 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 0 160.12779999999998 AuxInfo=1/0/N:8,6,4,13,11,12,3,9,10,2,7,5,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s5;s4;s7;s7;s9;s10;s11s12;s2;s3;s3;s4;s4;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5560063 0.3853441 0.3663199 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5686 LenP2D= 19212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.078045382758 -541.178313608452 -0.100268225694 -541.257588323227 -0.079274714775 -540.709051767365 0.548536555862 -541.319037206735 -0.609985439370 -541.365808747449 -0.046771540714 -541.368691982776 -0.002883235327 -541.368875863720 -0.000183880944 -541.368899059961 -0.000023196241 -541.368900633714 -0.000001573753 -541.368911006862 -0.000010373148 -541.368911019861 -0.000000012999 -541.368911107171 -0.000000087311 -541.368911154448 -0.000000047276 -541.368911168104 -0.000000013657 -541.368911168452 -0.000000000347 -541.368911168493 -0.000000000041 -541.368911168485 0.000000000009 -541.368911168 18 5.384634875499e+02 -2.762912319334e+03 9.308124069999e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340025. 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= 13203 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= 6.08D-15 1.11D-09 XBig12= 2.96D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 8.07D+01 1.71D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 2.71D-01 6.40D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 5.40D-05 6.37D-04. 41 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 7.20D-09 9.98D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 1.35D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 6.59D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.803 5.439 115.142 13.450 -17.081 100.709 285.952 4.982 216.683 43.952 -67.974 192.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.600S 2018-04-21T12:03:58.000+02:00 -18.75050 -9.98449 -9.92379 -9.92236 -9.92232 -9.91965 -9.91760 -9.91436 -9.91075 -9.89272 -9.88454 -9.88320 -9.87457 -0.94536 -0.78829 -0.73413 -0.69825 -0.68679 -0.67749 -0.60698 -0.59110 -0.55970 -0.54186 -0.51780 -0.48865 -0.46234 -0.43234 -0.41362 -0.40482 -0.39310 -0.38569 -0.38368 -0.37762 -0.36006 -0.34758 -0.34281 -0.33387 -0.32642 -0.31554 -0.31486 -0.30700 -0.29808 -0.28096 -0.27447 -0.27153 -0.23972 -0.23598 -0.19903 -0.09568 -0.04908 -0.00924 0.07608 0.08823 0.09548 0.10028 0.11399 0.11740 0.12383 0.13080 0.13805 0.14044 0.15291 0.15849 0.16197 0.16894 0.17193 0.17616 0.18658 0.19092 0.20229 0.21147 0.21262 0.22035 0.22074 0.23681 0.24829 0.25910 0.26494 0.27058 0.27843 0.27954 0.28497 0.28960 0.30809 0.31856 0.32675 0.33315 0.34563 0.35073 0.35224 0.35892 0.36955 0.37965 0.39166 0.39579 0.39854 0.41051 0.41903 0.42565 0.43513 0.43676 0.44768 0.46680 0.47923 0.49550 0.50366 0.51975 0.54352 0.55195 0.59169 0.60319 0.61432 0.62896 0.64769 0.66614 0.68928 0.72244 0.78177 0.79899 0.81822 0.86736 0.87993 0.90185 0.91082 0.94409 0.95806 0.96950 0.98912 1.01470 1.03788 1.04011 1.04539 1.06081 1.08491 1.10029 1.11417 1.11891 1.13937 1.15207 1.19118 1.19978 1.23547 1.27208 1.27831 1.31705 1.36612 1.45927 1.48227 1.71650 22.30755 22.49030 22.53185 22.54422 22.58570 22.61221 22.63814 22.66847 22.67301 22.68518 22.69874 22.76713 41.56161 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 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 H H H -0.221571 -0.164415 -0.376941 -0.364358 0.111356 -0.725227 0.298426 -0.696719 -0.355571 -0.355887 -0.250020 -0.227484 -0.226268 0.204043 0.184839 0.220814 0.183753 0.226467 0.222530 0.230382 0.234663 0.204066 0.216992 0.215194 0.235522 0.278974 0.229998 0.233123 0.233315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.221571 0.039629 0.028712 0.045862 0.111356 -0.037652 0.298426 -0.060467 -0.120048 -0.076912 -0.020021 0.005639 0.007047 0.00000 -6.58127577e-01 7.83077786e-01 -7.21202359e-01 1.73802978e+02 5.43891705e+00 1.15141811e+02 1.34499050e+01 -1.70806958e+01 1.00708837e+02 -6.3582 -0.0003 0.0005 0.0006 8.9267 10.6246 29.3844 43.7569 76.5040 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 29.3249 43.7311 76.4691 93.8069 139.2375 146.4780 175.2196 210.6346 231.7864 238.9504 276.9342 318.3686 388.4843 400.0845 418.7021 450.3332 492.2718 613.8228 628.5071 687.8630 701.0009 711.0028 754.0853 795.9063 857.8997 863.4766 876.5764 917.9569 944.7399 967.2347 988.9021 991.2545 1004.5074 1011.6201 1025.7287 1028.8385 1059.8776 1079.7828 1098.1867 1118.7399 1153.2775 1172.9551 1190.2170 1215.3061 1243.9597 1255.0033 1293.7632 1302.5699 1310.9531 1350.0733 1356.2008 1385.1977 1386.6463 1389.6202 1435.2824 1453.3523 1472.7601 1472.8275 1476.6915 1477.8407 1482.4104 1485.9540 1563.9974 1595.4589 1610.7519 2966.2814 2972.5816 2976.8594 2981.4083 2991.4909 3020.6620 3047.6008 3070.0757 3073.3468 3080.6658 3083.6612 3127.9559 3137.6098 3149.4100 3158.4176 3168.9543 4.8444 3.5042 2.2247 2.1833 3.8823 4.2380 2.4807 1.2156 1.1647 2.2635 3.0780 4.3349 3.3735 2.8027 4.5692 3.4143 3.8274 6.3092 3.4978 4.1649 1.6714 2.1896 1.3245 2.2309 1.3105 1.4752 1.4527 2.5097 1.4298 2.4356 4.8211 1.4340 1.5126 1.3633 2.1629 2.1313 2.9165 1.5203 1.6381 1.9833 2.2897 1.0665 1.1747 2.0541 1.6721 1.2829 1.1669 1.3240 1.3622 1.4577 1.5560 1.4622 4.0455 1.2167 2.2578 1.0833 1.0717 1.0529 2.0838 1.0451 1.0713 1.0755 7.2877 6.6058 6.4487 1.0606 1.0377 1.0600 1.0367 1.0824 1.0944 1.1016 1.1001 1.1002 1.1000 1.1004 1.0849 1.0879 1.0923 1.0958 1.1012 0.0025 0.0039 0.0077 0.0113 0.0443 0.0536 0.0449 0.0318 0.0369 0.0761 0.1391 0.2589 0.3000 0.2643 0.4720 0.4080 0.5465 1.4006 0.8141 1.1611 0.4839 0.6522 0.4438 0.8326 0.5683 0.6480 0.6577 1.2460 0.7519 1.3425 2.7778 0.8302 0.8993 0.8220 1.3408 1.3292 1.9303 1.0444 1.1640 1.4625 1.7943 0.8645 0.9805 1.7875 1.5245 1.1905 1.1507 1.3236 1.3793 1.5654 1.6862 1.6530 4.5830 1.3843 2.7403 1.3481 1.3696 1.3456 2.6773 1.3448 1.3871 1.3992 10.5030 9.9071 9.8578 5.4984 5.4024 5.5345 5.4291 5.7068 5.8837 6.0282 6.1094 6.1225 6.1510 6.1653 6.2543 6.3104 6.3834 6.4403 6.5153 1.4353 0.0391 0.5153 1.3562 0.6662 0.4757 0.4175 0.3830 0.1188 0.8527 0.3644 8.6154 0.0233 0.0030 0.1719 2.8742 8.4025 0.1402 4.2102 0.5190 67.9384 25.7416 5.6619 27.6916 0.4236 1.6894 2.0490 5.4735 5.1790 81.1324 1.8762 0.5331 1.4339 0.8661 4.5516 4.4306 2.1278 1.8058 17.8218 6.4597 24.5042 1.6421 8.6496 88.4574 59.1968 3.8169 9.7602 3.5620 0.2645 5.8868 14.6124 14.4464 8.9358 8.2522 20.2722 10.9254 2.0301 15.2498 0.2987 13.2377 10.1073 15.3616 94.4702 27.6605 8.1717 24.2018 32.6153 43.9239 45.5354 19.2973 7.8238 9.5397 63.3767 54.6003 45.9474 31.4366 0.2663 6.2513 19.3823 21.5658 21.9546 8 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 1 1 1 -0.03 0.17 0.22 0.01 0.06 0.07 -0.01 -0.01 -0.02 -0.15 -0.02 -0.06 -0.01 0.10 0.12 0.12 0.05 0.10 0.02 0.03 0.04 -0.17 -0.11 -0.17 0.02 0.03 0.04 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