Gaussian 09 GINC-KIMIK2025 CBGUSER 000069191 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28147.inp" -scrdir="/scratch/" chk=000069191.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069191 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 4 5 3 16 17 6 7 8 9 18 19 20 10 21 11 22 12 23 13 24 14 25 14 26 15 27 15 28 29 30 1.4638 1.3915 1.4543 1.4916 1.0998 1.0943 1.3949 1.3948 1.4044 1.4043 1.0956 1.0953 1.0957 1.3949 1.0867 1.3948 1.0857 1.3949 1.0867 1.3949 1.0836 1.3948 1.0861 1.3948 1.0861 1.3947 1.0861 1.395 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 16 2 2 6 1 1 8 1 1 1 18 18 19 3 3 10 3 3 11 4 4 12 4 4 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 4 5 5 3 16 17 16 17 17 6 7 7 8 9 9 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 14 26 26 15 27 27 15 28 28 11 29 29 13 30 30 120.7162 117.8765 121.4042 112.3891 108.8451 114.3573 108.1151 110.839 101.5593 119.9985 120.0042 119.9973 120.657 120.6803 118.6628 111.8559 110.7174 111.139 107.0904 106.6519 109.2088 120.0016 120.8177 119.1806 120.003 121.1426 118.8512 120.6712 121.6773 117.6488 120.673 123.3343 115.9745 119.9955 120.0033 120.0012 119.9985 120.0075 119.9938 119.9977 120.0298 119.9724 119.9921 120.0722 119.9348 120.0042 119.9996 119.9963 120.0032 120.0061 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 2 2 5 5 2 2 2 4 4 4 1 1 16 16 17 17 2 2 7 7 2 2 6 6 1 1 9 9 1 1 8 8 3 3 21 21 3 3 22 22 4 4 23 23 4 4 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 16 17 3 16 17 8 9 8 9 18 19 20 18 19 20 6 7 6 7 6 7 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 15 27 15 27 15 28 15 28 11 29 11 29 10 29 10 29 13 30 13 30 12 30 12 30 -87.7671 152.5021 39.7382 91.5986 -28.1322 -140.8961 159.3518 -20.7001 -19.9913 159.9568 13.2681 -106.0878 132.3534 -167.3708 73.2733 -48.2855 -90.0162 89.9971 30.1381 -149.8486 140.6323 -39.3543 -179.9863 0.0856 0.0003 -179.9278 179.9887 0.6501 0.0021 -179.3365 179.9572 -0.6517 0.0081 179.3992 -179.9524 -1.567 -0.0033 178.3821 0.0013 -179.9906 179.9306 -0.0613 -0.0062 -179.8554 179.3476 -0.5017 -0.0111 179.87 -179.4262 0.455 0.0015 179.6578 -178.498 1.1583 -0.0054 179.9728 179.9865 -0.0353 0.0078 -179.9704 179.8571 -0.1211 0.0093 -179.9433 -179.8719 0.1755 -0.0045 179.9481 -179.6612 0.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6781 LenP2D= 22932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.54D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00149 0.00637 0.00889 0.01640 0.01750 0.01992 0.02086 0.02107 0.02143 0.02147 0.02156 0.02157 0.02157 0.02158 0.02160 0.02162 0.02163 0.02170 0.02192 0.02229 0.02422 0.02433 0.05398 0.06617 0.07223 0.07530 0.10524 0.13987 0.15749 0.15903 0.15989 0.15997 0.16000 0.16001 0.16003 0.16018 0.16070 0.16119 0.16228 0.16411 0.16698 0.20802 0.21929 0.22003 0.22062 0.22282 0.22890 0.23578 0.24321 0.25038 0.25550 0.33794 0.34055 0.34133 0.34256 0.34470 0.34823 0.35206 0.35225 0.35262 0.35266 0.35272 0.35273 0.35276 0.35423 0.35703 0.36008 0.36805 0.38585 0.41374 0.42114 0.42371 0.42742 0.44525 0.45187 0.45977 0.46369 0.46496 0.46525 0.46656 0.49917 0.51855 0.58772 RFO step: Lambda=-2.33094782D-08. 1 2 3 0.00165003 0.00000116 0.00000000 0.00000054 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.77474 2.65787 2.77328 2.89862 2.09675 2.09067 2.67940 2.67645 2.70302 2.70590 2.08375 2.08961 2.10073 2.67016 2.07515 2.67142 2.07048 2.66459 2.06747 2.66234 2.06906 2.67314 2.07123 2.67241 2.07123 2.67110 2.07232 2.67378 2.07214 2.07080 2.06886 2.13340 2.03916 2.10400 2.01036 1.89990 1.89726 1.89638 1.91218 1.84016 2.09228 2.11446 2.07626 2.10727 2.12204 2.05379 1.90308 1.93687 1.96736 1.87560 1.89130 1.88692 2.10642 2.08758 2.08918 2.10237 2.07968 2.10109 2.10855 2.09771 2.07674 2.10740 2.10193 2.07334 2.09518 2.09307 2.09491 2.09950 2.08998 2.09370 2.11394 2.07613 2.09307 2.11481 2.07511 2.09315 2.08660 2.09763 2.09894 2.06776 2.10817 2.10724 -1.81267 2.33627 0.34026 1.45181 -0.68243 -2.67844 -2.85263 0.30378 0.16161 -2.96517 -0.38344 -2.44613 1.71767 2.87884 0.81616 -1.30322 -2.69973 0.46231 -0.56360 2.59845 1.43846 -1.68268 -3.11177 0.03254 0.00981 -3.12906 3.11395 -0.03795 -0.00737 3.12392 -3.13415 0.02819 -0.00681 -3.12765 -3.14009 0.03618 0.01588 -3.09103 -0.00541 -3.13901 3.13347 -0.00014 0.00054 -3.14094 -3.13062 0.01109 -0.00552 -3.13728 3.11557 -0.01619 -0.01291 -3.13777 3.09456 -0.03030 -0.00155 -3.13729 3.13205 -0.00369 0.00396 3.13970 -3.13774 -0.00201 0.00883 -3.13810 3.14051 -0.00643 0.00035 -3.13591 3.12503 -0.01122 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00009 -0.00007 0.00014 -0.00008 -0.00003 0.00004 0.00001 0.00016 -0.00017 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00109 -0.00111 -0.00115 -0.00112 -0.00114 -0.00118 0.00010 0.00029 0.00014 0.00033 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 0.00145 0.00139 0.00156 0.00150 0.00157 0.00151 0.00003 0.00003 0.00009 0.00009 -0.00002 -0.00017 -0.00008 -0.00023 0.00017 0.00008 -0.00001 -0.00010 -0.00014 -0.00010 0.00004 0.00008 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00016 0.00012 -0.00001 -0.00003 0.00007 0.00006 -0.00004 0.00001 -0.00008 -0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00008 0.00004 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00006 -0.00002 0.00009 0.00002 -0.00003 -0.00006 0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00005 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00008 0.00008 -0.00004 0.00001 0.00001 0.00003 -0.00011 0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 0.00004 -0.00007 0.00000 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00005 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00052 -0.00057 -0.00042 -0.00021 -0.00025 -0.00011 0.00010 0.00023 -0.00022 -0.00009 0.00063 0.00064 0.00066 0.00093 0.00094 0.00096 0.00052 0.00065 0.00053 0.00066 0.00042 0.00055 0.00012 0.00016 0.00000 0.00003 -0.00011 -0.00009 0.00002 0.00004 0.00012 0.00013 -0.00001 0.00000 -0.00013 -0.00015 0.00000 -0.00002 -0.00003 0.00008 -0.00006 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00013 -0.00006 0.00003 -0.00004 -0.00012 -0.00001 -0.00010 0.00001 -0.00005 0.00001 -0.00006 -0.00002 0.00004 0.00000 0.00006 -0.00001 0.00008 -0.00005 0.00005 0.00003 -0.00002 -0.00009 0.00013 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00007 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00017 0.00001 0.00010 -0.00006 -0.00002 0.00006 -0.00010 0.00018 -0.00016 -0.00002 -0.00010 0.00006 0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00161 -0.00167 -0.00157 -0.00133 -0.00139 -0.00129 0.00019 0.00052 -0.00009 0.00024 0.00064 0.00063 0.00066 0.00090 0.00090 0.00092 0.00197 0.00204 0.00209 0.00216 0.00199 0.00207 0.00016 0.00019 0.00009 0.00012 -0.00013 -0.00026 -0.00006 -0.00019 0.00029 0.00021 -0.00003 -0.00011 -0.00027 -0.00025 0.00005 0.00007 -0.00007 0.00006 -0.00010 0.00003 0.00001 -0.00005 0.00015 0.00008 -0.00001 -0.00002 0.00007 0.00006 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00014 -0.00011 0.00002 0.00001 -0.00012 0.00007 -0.00006 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00006 -0.00004 0.00002 2.77473 2.65794 2.77323 2.89867 2.09678 2.09064 2.67931 2.67658 2.70300 2.70589 2.08374 2.08962 2.10077 2.67023 2.07516 2.67136 2.07047 2.66459 2.06747 2.66234 2.06907 2.67308 2.07123 2.67248 2.07123 2.67110 2.07232 2.67379 2.07214 2.07080 2.06886 2.13349 2.03921 2.10383 2.01037 1.90000 1.89720 1.89636 1.91225 1.84005 2.09246 2.11430 2.07624 2.10717 2.12210 2.05382 1.90308 1.93686 1.96740 1.87561 1.89129 1.88688 2.10644 2.08758 2.08916 2.10237 2.07964 2.10112 2.10855 2.09771 2.07675 2.10737 2.10198 2.07332 2.09519 2.09305 2.09492 2.09950 2.09001 2.09368 2.11392 2.07615 2.09307 2.11481 2.07513 2.09313 2.08659 2.09763 2.09895 2.06778 2.10816 2.10723 -1.81429 2.33460 0.33868 1.45049 -0.68382 -2.67973 -2.85243 0.30430 0.16152 -2.96493 -0.38280 -2.44549 1.71833 2.87975 0.81706 -1.30230 -2.69776 0.46436 -0.56151 2.60061 1.44045 -1.68061 -3.11161 0.03273 0.00990 -3.12894 3.11382 -0.03820 -0.00743 3.12373 -3.13386 0.02840 -0.00683 -3.12776 -3.14037 0.03593 0.01592 -3.09096 -0.00547 -3.13895 3.13337 -0.00011 0.00056 -3.14099 -3.13047 0.01117 -0.00552 -3.13730 3.11565 -0.01613 -0.01294 -3.13777 3.09450 -0.03032 -0.00153 -3.13714 3.13194 -0.00367 0.00397 3.13958 -3.13767 -0.00206 0.00886 -3.13814 3.14054 -0.00645 0.00034 -3.13585 3.12500 -0.01120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.006079 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.492479e-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 R30 R31 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 4 5 3 16 17 6 7 8 9 18 19 20 10 21 11 22 12 23 13 24 14 25 14 26 15 27 15 28 29 30 1.4683 1.4065 1.4676 1.5339 1.1096 1.1063 1.4179 1.4163 1.4304 1.4319 1.1027 1.1058 1.1117 1.413 1.0981 1.4137 1.0957 1.41 1.0941 1.4088 1.0949 1.4146 1.096 1.4142 1.096 1.4135 1.0966 1.4149 1.0965 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 3 3 16 2 2 6 1 1 8 1 1 1 18 18 19 3 3 10 3 3 11 4 4 12 4 4 13 6 6 14 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 4 5 5 3 16 17 16 17 17 6 7 7 8 9 9 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 14 26 26 15 27 27 15 28 28 11 29 29 13 30 30 122.2349 116.8352 120.5505 115.1849 108.8563 108.7049 108.6544 109.56 105.4332 119.8789 121.1497 118.9612 120.7377 121.5838 117.6733 109.0384 110.9745 112.7211 107.4641 108.3635 108.1125 120.689 119.6095 119.7013 120.4569 119.1568 120.3835 120.8111 120.19 118.9884 120.7453 120.4318 118.7937 120.0451 119.924 120.0294 120.2923 119.7473 119.9604 121.1201 118.9536 119.9239 121.1695 118.895 119.9286 119.5532 120.1856 120.2603 118.4739 120.7894 120.7359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 2 2 2 4 4 4 1 1 16 16 17 17 2 2 7 7 2 2 6 6 1 1 9 9 1 1 8 8 3 3 21 21 3 3 22 22 4 4 23 23 4 4 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 3 16 17 3 16 17 8 9 8 9 18 19 20 18 19 20 6 7 6 7 6 7 10 21 10 21 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 15 27 15 27 15 28 15 28 11 29 11 29 10 29 10 29 13 30 13 30 12 30 12 -103.8584 133.8584 19.4953 83.1828 -39.1004 -153.4635 -163.4435 17.4053 9.2594 -169.8917 -21.9697 -140.1527 98.4155 164.9456 46.7627 -74.6691 -154.6833 26.4887 -32.2919 148.8801 82.4176 -96.4104 -178.2914 1.8644 0.5622 -179.282 178.4162 -2.1742 -0.4223 178.9873 -179.5735 1.6153 -0.3901 -179.2013 -179.9142 2.073 0.9097 -177.1031 -0.3097 -179.8521 179.5343 -0.0081 0.0312 -179.9625 -179.3711 0.6352 -0.3161 -179.7531 178.5092 -0.9277 -0.7399 -179.7811 177.305 -1.7363 -0.0887 -179.7532 179.4532 -0.2113 0.2271 179.8913 -179.7792 -0.115 0.5061 -179.7998 179.9377 -0.3683 0.0199 -179.6743 179.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463790 0.000000 2.455765 1.491586 0.000000 1.391529 2.481911 3.275218 0.000000 1.454325 2.499697 3.317856 2.482023 0.000000 3.291727 2.500184 1.394860 4.328718 3.621612 0.000000 3.291559 2.500165 1.394753 3.600052 4.395852 2.415842 0.000000 2.429335 3.747183 4.353187 1.404407 2.896992 5.212849 4.614226 0.000000 2.429546 2.890362 3.644453 1.404326 3.745604 4.937761 3.572666 2.415880 0.000000 4.521568 3.782034 2.416035 5.383543 4.851848 1.394914 2.789670 6.143198 5.912977 0.000000 4.521356 3.781943 2.415895 4.817063 5.454088 2.789609 1.394841 5.644023 4.831633 2.415888 0.000000 3.705159 4.894429 5.435775 2.432442 4.281551 6.401996 5.414236 1.394911 2.789744 7.224285 6.365319 0.000000 3.705265 4.274066 4.886627 2.432365 4.895782 6.180062 4.559224 2.789724 1.394878 7.029572 5.657468 2.416050 0.000000 5.024678 4.281244 2.789658 5.587032 5.644038 2.415865 2.415898 6.330787 5.868904 1.394751 1.394819 7.208021 6.805949 0.000000 4.200160 5.105718 5.657928 2.808631 5.110652 6.818734 5.390930 2.415872 2.416043 7.617640 6.371340 1.394730 1.395039 7.421398 0.000000 2.095785 1.099818 2.110584 3.335201 2.573176 2.602607 3.337821 4.520564 3.831529 3.972405 4.488539 5.750590 5.226245 4.739806 6.042182 0.000000 2.159058 1.094327 2.140964 2.736077 3.371972 3.326121 2.691169 4.130321 2.600119 4.494637 4.047273 5.077221 3.934245 4.781157 4.998755 1.699851 0.000000 2.121753 2.575321 3.364726 3.390537 1.095633 3.379817 4.645017 3.976487 4.507302 4.667010 5.650960 5.357905 5.762839 5.659966 6.115966 2.185956 3.480915 0.000000 2.107579 3.136944 3.520381 2.889426 1.095339 3.591190 4.499915 2.932459 4.249469 4.610579 5.348764 4.289570 5.278213 5.395668 5.294290 3.331864 4.112750 1.762256 0.000000 2.113071 3.304724 4.320523 2.732782 1.095735 4.707023 5.328573 2.867674 3.967159 5.947537 6.450568 4.137125 4.962922 6.715589 5.031711 3.326573 3.981409 1.757579 1.786103 0.000000 3.375623 2.721068 2.163258 4.617650 3.305448 1.086708 3.406084 5.447483 5.397557 2.145899 3.876236 6.746539 6.706283 3.395079 7.291430 2.418793 3.647728 2.776779 3.322478 4.346520 0.000000 3.385376 2.726349 2.165694 3.330038 4.701123 3.407217 1.085663 4.391837 2.907301 3.875138 2.141421 4.980666 3.737744 3.391831 4.706259 3.697671 2.549329 5.090717 4.926318 5.490295 4.315481 0.000000 2.698398 4.113877 4.642143 2.180856 2.602156 5.239753 5.093469 1.086692 3.415851 6.144536 6.020182 2.129208 3.875729 6.492193 3.384200 4.729869 4.713605 3.684715 2.343170 2.500228 5.323417 5.076731 0.000000 2.725602 2.626772 3.417300 2.195198 4.133632 4.782155 3.305681 3.422858 1.083633 5.771489 4.622515 3.871246 2.108072 5.706000 3.369084 3.499662 1.959054 4.680035 4.768785 4.456481 5.272984 2.553054 4.352455 0.000000 5.328719 4.652804 3.400293 6.279282 5.421357 2.154206 3.875781 6.953488 6.914865 1.086111 3.400136 8.081154 8.047966 2.154037 8.574056 4.668595 5.427430 5.105863 5.085137 6.503791 2.467878 4.961233 6.823660 6.799545 0.000000 5.329114 4.652730 3.400140 5.400262 6.359347 3.875680 2.154155 6.156632 5.211306 3.400038 1.086073 6.675703 5.815376 2.153988 6.520987 5.436998 4.759995 6.643360 6.240950 7.307896 4.962300 2.461909 6.625190 4.999463 4.296968 0.000000 4.581142 5.851462 6.331241 3.415165 4.921539 7.187031 6.321156 2.154494 3.875863 7.943247 7.169188 1.086121 3.400131 7.935150 2.153720 6.666453 6.114975 6.015850 4.769265 4.676627 7.490047 5.947657 2.442855 4.957187 8.735647 7.452030 0.000000 4.581681 4.912921 5.480780 3.415305 5.851795 6.836055 4.983925 3.875773 2.154864 7.630533 6.027567 3.399766 1.086060 7.281763 2.153548 5.849072 4.368433 6.647957 6.290943 5.934373 7.427816 4.018003 4.961718 2.414014 8.685171 6.041533 4.296300 0.000000 6.077747 5.367290 3.875704 6.588009 6.646974 3.400077 3.400066 7.246824 6.847816 2.153966 2.153992 8.055531 7.698579 1.086046 8.262454 5.804017 5.846615 6.656575 6.311451 7.720169 4.289720 4.285582 7.374326 6.700480 2.480842 2.480716 8.722851 8.135239 0.000000 5.286182 6.164125 6.668958 3.894653 6.169724 7.839752 6.286650 3.400100 3.400157 8.572956 7.180126 2.153997 2.154111 8.278958 1.086023 7.110034 5.998668 7.186968 6.314305 6.037230 8.349258 5.536993 4.274657 4.255030 9.535771 7.205997 2.480449 2.479862 9.062130 0.000000 1.1341493 0.3706842 0.3226897 -9.90014 -9.89905 -9.89881 -9.89845 -9.89572 -9.88868 -9.88847 -9.88406 -9.88328 -9.87826 -0.86663 -0.78487 -0.76252 -0.70611 -0.67886 -0.67310 -0.66597 -0.63948 -0.59484 -0.54876 -0.54275 -0.52966 -0.51186 -0.47798 -0.46327 -0.43574 -0.42163 -0.41508 -0.40905 -0.39501 -0.38777 -0.37551 -0.37327 -0.36682 -0.36358 -0.34785 -0.32752 -0.32389 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6.259568 5.474232 3.940721 7.044990 6.715369 3.443163 3.446161 8.234483 6.969821 2.181884 2.182335 9.179621 8.077836 1.095820 9.130210 5.924416 5.919920 6.110559 6.919280 7.727958 4.347755 4.353774 8.579380 6.233994 2.514061 2.513765 10.117622 8.262408 0.000000 5.374533 6.288245 7.112309 3.968088 6.243134 8.434670 6.831034 3.452026 3.452078 9.356480 7.940001 2.186496 2.187210 9.140152 1.094793 7.106389 5.909280 7.248348 6.075880 6.426287 8.871366 5.927777 4.341351 4.339706 10.378442 8.007853 2.520969 2.521555 10.027782 0.000000 1.3596881 0.3101559 0.2845247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6711 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.12D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.139225311605 -596.232279977488 -0.093054665882 -596.375041204238 -0.142761226751 -596.372942709211 0.002098495027 -596.392470011664 -0.019527302453 -596.392776820418 -0.000306808754 -596.392821346499 -0.000044526081 -596.392825576323 -0.000004229824 -596.392835433780 -0.000009857457 -596.392835645260 -0.000000211480 -596.392835857580 -0.000000212320 -596.392836031628 -0.000000174048 -596.392836042707 -0.000000011079 -596.392836043231 -0.000000000524 -596.392836043270 -0.000000000040 -596.392836043287 -0.000000000017 -596.392836043 16 5.940810955149e+02 -3.220055650184e+03 1.112045931262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26838389e-01 -4.99520510e-01 -9.89043059e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002192402 -0.006886544 -0.017621099 -0.002425598 -0.016122961 -0.011384979 0.004673539 -0.001167152 -0.006551362 -0.012186503 -0.008966103 -0.001638107 -0.000576015 0.002380824 0.005542744 -0.006102466 -0.006545747 0.003777450 0.001826211 0.011649412 -0.001700504 0.006972761 -0.007468851 0.013445377 0.003946799 0.014958118 -0.011436232 -0.008261420 -0.006670020 0.005505197 0.000832285 0.010943598 0.001214466 0.002477317 -0.001710331 0.003015679 -0.000465174 0.001538002 -0.002469886 -0.009715878 0.006971092 0.006604360 0.015204288 0.012303991 0.004016290 -0.000119144 -0.007812473 0.001731915 0.008793539 0.007151145 -0.000698226 -0.004616309 0.000993386 -0.004428276 -0.001175150 -0.003727270 0.010610421 0.007844192 -0.002417150 0.001741261 0.001057930 -0.007120067 -0.002011276 0.006055713 0.001082261 -0.003060114 -0.003897432 -0.004897577 0.001656591 -0.006654323 -0.003037997 -0.003967148 -0.005471515 -0.003178248 0.002645856 0.000107030 0.006756907 0.000396249 0.003261959 -0.001194919 0.005667025 0.000823989 0.004449200 -0.004969248 -0.005154779 0.003403218 0.003069457 0.005136556 0.004342258 0.001296117 0.017621099 0.006485394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.407885232620 -596.407923542266 -0.000038309646 -596.407923472521 0.000000069746 -596.407923676797 -0.000000204276 -596.407923709060 -0.000000032263 -596.407923712348 -0.000000003288 -596.407923712428 -0.000000000080 -596.407923712452 -0.000000000025 -596.407923712443 0.000000000009 -596.407923712 9 5.931787621845e+02 -3.179476093577e+03 1.092232125679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.015797 -9.939265 -9.938260 -9.924714 -9.915118 -9.907726 -9.906325 -9.906071 -9.905640 -9.901970 -9.894626 -9.894622 -9.890417 -9.889783 -9.885101 -0.864100 -0.776736 -0.755060 -0.700739 -0.673707 -0.670021 -0.661744 -0.639455 -0.593302 -0.547438 -0.537940 -0.528931 -0.507998 -0.474674 -0.462145 -0.432247 -0.421210 -0.413093 -0.399419 -0.394778 -0.387877 -0.372118 -0.368690 -0.366097 -0.362007 -0.353714 -0.341779 -0.318707 -0.314242 -0.306152 -0.303733 -0.298559 -0.286869 -0.244898 -0.226238 -0.220852 -0.213047 -0.158251 -0.039892 -0.037117 -0.025189 -0.010108 0.081105 0.086511 0.089436 0.098156 0.101392 0.110421 0.116153 0.129696 0.133849 0.137607 0.142331 0.146734 0.149142 0.154118 0.158938 0.166451 0.173167 0.178401 0.189561 0.205368 0.213922 0.222472 0.232709 0.240120 0.254303 0.257133 0.266933 0.273479 0.276879 0.287354 0.298084 0.301794 0.313928 0.328202 0.336046 0.339108 0.342535 0.352073 0.353846 0.362983 0.367941 0.377942 0.378284 0.383295 0.387863 0.395316 0.404409 0.407986 0.410981 0.424944 0.425666 0.432073 0.435598 0.439843 0.444777 0.453313 0.473082 0.490135 0.496277 0.498411 0.508709 0.517778 0.532589 0.554294 0.593661 0.605473 0.621094 0.633276 0.635745 0.642276 0.644524 0.663666 0.684875 0.709864 0.727495 0.739060 0.769147 0.819918 0.866079 0.911772 0.913330 0.918066 0.930689 0.949203 0.966366 0.978585 0.993940 0.997927 1.020050 1.035203 1.043974 1.064867 1.087841 1.093622 1.112193 1.118164 1.143612 1.169589 1.185658 1.217004 1.264470 1.312240 1.333738 1.358917 1.405075 1.496256 1.507931 1.580244 22.293993 22.318927 22.533663 22.551001 22.558248 22.570685 22.574628 22.620007 22.649256 22.663154 22.685536 22.698460 22.778335 22.786181 31.570684 22.047171 15.957524 15.957365 15.957645 15.955564 15.956046 15.954963 15.955991 15.956324 15.954718 15.955979 15.956037 15.955012 15.954908 15.956225 1.801200 1.493735 1.516866 1.547528 1.599316 1.569001 1.623938 1.575616 1.576212 1.430212 1.479667 1.498756 1.464640 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2.861227 2.987167 2.921772 2.953843 2.822114 2.968849 3.028745 2.830470 3.001319 2.804945 2.836862 2.624267 2.704692 2.586071 2.596673 2.562698 2.556812 2.575685 2.681627 2.708712 2.745791 2.775481 2.901159 2.917244 2.929351 4.072203 57.409784 57.409498 57.408220 57.398992 57.401744 57.405814 57.408777 57.402127 57.390739 57.387305 57.395901 57.397480 57.381731 57.380932 80.069863 5.931787621845D+02 PT4482.200S Sat Jun 3 14:14:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.140106 -0.668187 0.551687 0.467358 -0.667340 -0.407656 -0.377650 -0.371267 -0.354482 -0.239551 -0.240179 -0.242499 -0.261369 -0.243170 -0.263756 0.227826 0.230673 0.221688 0.229819 0.240021 0.227769 0.247962 0.237771 0.224197 0.229089 0.230578 0.224784 0.226221 0.233001 0.226771 0.00000 -9.90773 -9.90632 -9.90607 -9.90564 -9.90197 -9.89463 -9.89462 -9.89042 -9.88978 -9.88510 -0.86410 -0.77674 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0.235331 0.247269 0.241074 0.238888 0.223645 0.228624 0.261842 0.235459 0.232378 0.225196 0.226936 0.217259 0.218378 0.228435 0.224501 0.00000 -5.82275809e-01 -5.23559732e-01 8.09016949e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4800 -1.3308 0.2056 2.0009 -86.0738 -83.8438 -87.8781 0.1227 3.7593 -0.4935 -0.1419 2.0882 -1.9462 0.1227 3.7593 -0.4935 -26.8773 5.1684 9.9606 -0.1440 17.9477 10.1396 -2.5705 1.9430 5.0820 -24.0970 -3881.0020 -793.4760 -452.8629 -13.4674 69.0814 -13.0419 34.3255 -22.6395 41.6777 -810.7210 -798.4273 -188.2874 25.4318 -30.8305 -5.9579 0 -596.4079237 4.55E-9 1.665E-5 -0.1055091,1.5524909,-1.4469818,0.0912324,2.7949496,-0.3668984 C01 [X(C14H15N1)] -0.5822758 -0.5235597 0.0809017 @ -0.000040569 -0.000020844 0.000023393 0.000013086 0.000016421 0.000004712 -0.000048164 -0.000037504 -0.000037472 0.000053180 0.000003980 -0.000025953 -0.000001008 0.000016015 -0.000001387 0.000043707 0.000009193 0.000014761 -0.000010380 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AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069191 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11689.inp" -scrdir="/scratch/" chk=000069191-Freq.chk nprocshared=8 mem=31GB #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 000069191 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000060 0.087461 0.031647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.499830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.6572717038 180 420 180 53 53 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.468329 0.000000 2.534885 1.533886 0.000000 1.406482 2.517395 3.518150 0.000000 1.467557 2.501045 3.310318 2.496049 0.000000 3.799868 2.555404 1.417879 4.864149 4.391299 0.000000 2.951548 2.570272 1.416319 3.612502 3.662345 2.441541 0.000000 2.465900 3.809491 4.827029 1.430376 2.890733 6.182188 4.793308 0.000000 2.477523 2.963214 3.729456 1.431902 3.813718 5.001971 3.719155 2.449238 0.000000 4.966711 3.860635 2.460070 5.958306 5.478994 1.412988 2.824972 7.257462 5.993695 0.000000 4.349832 3.869073 2.456452 4.987181 4.911244 2.819550 1.413655 6.115583 4.972344 2.444231 0.000000 3.755172 4.975160 5.941082 2.469883 4.297952 7.314336 5.773320 1.410040 2.818218 8.339689 7.025345 0.000000 3.761409 4.364034 5.097241 2.469374 4.960410 6.355996 4.928714 2.817069 1.408848 7.276836 6.069049 2.430408 0.000000 5.192131 4.378438 2.844902 6.013013 5.700118 2.449290 2.452574 7.233030 5.984872 1.414566 1.414178 8.217892 7.156243 0.000000 4.279743 5.218883 6.074449 2.873296 5.176375 7.409409 5.851778 2.458928 2.459725 8.369069 7.026076 1.413485 1.414905 8.205076 0.000000 2.107176 1.109553 2.161635 3.300092 2.623063 2.676979 3.409973 4.417561 3.910707 4.067905 4.582649 5.660497 5.274020 4.849813 6.035615 0.000000 2.102826 1.106334 2.170959 2.604818 3.383277 3.012534 3.129128 3.964738 2.566912 4.291341 4.373558 4.914195 3.880510 4.846721 4.900457 1.763069 0.000000 2.103652 2.543747 2.989155 3.384466 1.102674 3.811879 3.466658 3.963904 4.554385 4.817669 4.546306 5.365199 5.811369 5.131175 6.168984 2.424038 3.598650 0.000000 2.130309 3.352860 3.908864 2.732638 1.105773 5.078235 3.870445 2.755877 4.065676 5.998390 5.013598 4.067320 5.042008 5.975110 5.063868 3.658711 4.203859 1.780582 0.000000 2.156333 3.116686 4.187684 2.946777 1.111660 5.156050 4.711912 3.027255 4.314779 6.340868 5.983035 4.387609 5.348335 6.699202 5.399276 2.952387 3.844374 1.795561 1.795222 0.000000 4.124929 2.750549 2.180561 5.246987 4.658106 1.098123 3.437410 6.548425 5.431353 2.177157 3.917644 7.712211 6.795090 3.442253 7.838415 2.467855 3.082546 4.052477 5.507851 5.224526 0.000000 2.603354 2.766880 2.172206 2.935509 3.345032 3.432237 1.095650 3.964416 3.094556 3.920562 2.183040 4.854054 4.184349 3.446898 4.967352 3.737042 3.276558 3.447576 3.324249 4.406482 4.339421 0.000000 2.712383 4.148956 5.178552 2.194730 2.542808 6.480566 5.200763 1.094058 3.449571 7.568021 6.503300 2.163429 3.910759 7.581789 3.439257 4.555667 4.516887 3.630907 2.256797 2.445446 6.797795 4.421925 0.000000 2.735220 2.656008 3.160023 2.199399 4.184747 4.289594 3.239905 3.451279 1.094899 5.217374 4.394325 3.912146 2.160928 5.264227 3.439205 3.658011 2.059763 4.705399 4.575457 4.791919 4.734075 2.887480 4.372215 0.000000 5.926396 4.732336 3.450544 6.963250 6.379900 2.177843 3.920994 8.273772 6.985280 1.096048 3.439069 9.374326 8.269323 2.180396 9.393012 4.765693 5.103306 5.638206 6.954885 7.170580 2.503852 5.016553 8.558493 6.165850 0.000000 4.991440 4.745165 3.446378 5.439579 5.499218 3.915586 2.176538 6.427427 5.372679 3.438678 1.096047 7.208965 6.300656 2.179305 7.172842 5.535598 5.225484 5.225233 5.396086 6.603732 5.013676 2.511681 6.828550 4.892080 4.346781 0.000000 4.628874 5.932136 6.916578 3.454783 4.918749 8.293654 6.719655 2.165158 3.914784 9.318584 7.948139 1.096624 3.429024 9.170097 2.178765 6.538909 5.935369 6.007281 4.554682 4.866332 8.679559 5.766439 2.471182 5.008714 10.357312 8.074881 0.000000 4.638098 5.000630 5.583057 3.454235 5.928618 6.734857 5.379019 3.913494 2.163374 7.558120 6.379162 3.428692 1.096530 7.404705 2.180016 5.936718 4.360922 6.707153 6.047827 6.357644 7.181738 4.728765 5.007263 2.466235 8.508276 6.568076 4.342755 0.000000 6.259567 5.474232 3.940721 7.044989 6.715369 3.443163 3.446161 8.234483 6.969821 2.181884 2.182335 9.179621 8.077836 1.095820 9.130210 5.924416 5.919920 6.110559 6.919280 7.727958 4.347756 4.353774 8.579380 6.233994 2.514061 2.513765 10.117622 8.262409 0.000000 5.374534 6.288245 7.112310 3.968089 6.243135 8.434671 6.831034 3.452027 3.452079 9.356481 7.940001 2.186497 2.187211 9.140153 1.094793 7.106390 5.909281 7.248349 6.075880 6.426288 8.871366 5.927778 4.341351 4.339706 10.378443 8.007853 2.520969 2.521555 10.027782 0.000000 C14H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:5,14,15,10,11,12,13,6,7,8,9,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:30NCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s4;s6;s7;s8;s9;s10s11;s12s13;s2;s2;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3596879 0.3101559 0.2845247 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= 7260 NPrTT= 36945 LenC2= 6711 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.12D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.176416517992 -596.255584238303 -0.079167720311 -596.377106917234 -0.121522678931 -596.168976929650 0.208129987584 -596.383553430486 -0.214576500836 -596.407640855009 -0.024087424523 -596.407850080235 -0.000209225226 -596.407852238703 -0.000002158469 -596.407888312168 -0.000036073465 -596.407887903446 0.000000408722 -596.407888663597 -0.000000760151 -596.407888709404 -0.000000045807 -596.407888723729 -0.000000014325 -596.407888724608 -0.000000000879 -596.407888724657 -0.000000000049 -596.407888724678 -0.000000000021 -596.407888725 16 5.931788460206e+02 -3.179476092112e+03 1.092232085663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 4160749568 MDV= 4027940744 LenX= 4027940744 LenY= 4027907903 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.24D-15 1.08D-09 XBig12= 4.05D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.24D-15 1.08D-09 XBig12= 7.12D+01 1.30D+00. 90 vectors produced by pass 2 Test12= 7.24D-15 1.08D-09 XBig12= 3.01D-01 8.31D-02. 90 vectors produced by pass 3 Test12= 7.24D-15 1.08D-09 XBig12= 4.75D-05 7.98D-04. 57 vectors produced by pass 4 Test12= 7.24D-15 1.08D-09 XBig12= 1.28D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.08D-09 XBig12= 8.17D-13 7.79D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.08D-09 XBig12= 5.70D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.925 9.602 136.174 -12.331 -4.291 111.414 373.145 24.346 264.223 -38.200 -13.299 213.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.400S Sat Jun 3 14:17:47 2017 -14.01579 -9.93927 -9.93826 -9.92473 -9.91512 -9.90773 -9.90633 -9.90608 -9.90564 -9.90197 -9.89462 -9.89462 -9.89041 -9.88978 -9.88510 -0.86410 -0.77674 -0.75506 -0.70074 -0.67371 -0.67002 -0.66174 -0.63946 -0.59330 -0.54744 -0.53794 -0.52893 -0.50800 -0.47467 -0.46215 -0.43225 -0.42121 -0.41310 -0.39942 -0.39478 -0.38788 -0.37212 -0.36869 -0.36610 -0.36201 -0.35371 -0.34178 -0.31871 -0.31424 -0.30615 -0.30373 -0.29856 -0.28687 -0.24490 -0.22624 -0.22085 -0.21304 -0.15825 -0.03989 -0.03712 -0.02519 -0.01011 0.08110 0.08651 0.08943 0.09816 0.10138 0.11042 0.11615 0.12969 0.13385 0.13760 0.14234 0.14674 0.14915 0.15411 0.15894 0.16645 0.17316 0.17840 0.18956 0.20536 0.21392 0.22246 0.23271 0.24013 0.25430 0.25711 0.26694 0.27348 0.27687 0.28732 0.29808 0.30179 0.31392 0.32818 0.33603 0.33910 0.34252 0.35209 0.35386 0.36301 0.36794 0.37793 0.37828 0.38329 0.38785 0.39529 0.40437 0.40800 0.41095 0.42495 0.42567 0.43207 0.43558 0.43985 0.44478 0.45334 0.47309 0.49014 0.49630 0.49839 0.50871 0.51778 0.53260 0.55427 0.59368 0.60549 0.62110 0.63328 0.63575 0.64228 0.64451 0.66364 0.68485 0.70987 0.72750 0.73910 0.76918 0.81996 0.86606 0.91175 0.91333 0.91808 0.93069 0.94919 0.96638 0.97857 0.99394 0.99793 1.02005 1.03520 1.04397 1.06484 1.08782 1.09362 1.11220 1.11816 1.14360 1.16960 1.18564 1.21700 1.26445 1.31223 1.33373 1.35892 1.40509 1.49626 1.50794 1.58024 22.29399 22.31893 22.53366 22.55099 22.55824 22.57070 22.57463 22.62001 22.64926 22.66315 22.68553 22.69847 22.77833 22.78619 31.57069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.179580 -0.566666 0.445576 0.449855 -0.670183 -0.411961 -0.373081 -0.388331 -0.360539 -0.221276 -0.233794 -0.223016 -0.238031 -0.242085 -0.272014 0.235306 0.247242 0.241066 0.238914 0.223660 0.228638 0.261802 0.235453 0.232368 0.225184 0.226935 0.217255 0.218345 0.228459 0.224502 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 N C C C C C C C C C C C C C C -0.179580 -0.084118 0.445576 0.449855 0.033456 -0.183324 -0.111279 -0.152878 -0.128171 0.003908 -0.006860 -0.005761 -0.019686 -0.013626 -0.047512 0.00000 5.85346543e-01 5.26058163e-01 -2.03774605e-02 2.16924915e+02 9.60151107e+00 1.36173694e+02 -1.23313766e+01 -4.29112796e+00 1.11413704e+02 -8.0446 -5.2737 -0.0005 -0.0004 0.0003 6.8889 20.4012 29.6771 51.7315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3174 29.5810 51.6724 99.8592 148.7412 174.4711 190.2356 227.1221 295.8718 300.5845 386.7176 404.0357 417.3274 455.9180 480.4496 512.3943 531.9022 604.8014 614.4601 616.2812 692.7897 703.7789 735.4115 749.0160 752.7670 787.3726 813.4411 856.9814 868.3891 900.9623 947.3295 954.5337 973.1702 975.0925 979.6743 989.0687 993.4473 1001.5478 1026.2650 1030.3812 1082.9204 1090.7568 1107.4756 1115.5832 1171.0177 1171.6038 1183.6073 1193.5223 1200.1845 1216.8698 1261.7299 1300.7017 1333.1875 1345.3251 1376.2403 1381.4662 1390.0306 1437.7470 1443.7766 1449.6580 1467.6265 1475.5839 1485.1281 1493.2195 1508.7030 1576.3122 1594.4606 1613.8181 1621.7114 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