Gaussian 09 GINC-KIMIK2070 CBGUSER 000220456 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16290.inp" -scrdir="/scratch/" chk=000220456.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 000220456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 4 5 6 4 7 8 15 9 16 17 10 11 18 19 20 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.2177 1.4181 1.4909 1.4462 1.537 1.5295 1.5292 1.1223 1.5277 1.117 1.1148 1.4082 1.4078 1.0986 1.0963 1.0981 1.1009 1.0967 1.0942 1.0982 1.1005 1.0956 1.3948 1.0926 1.3966 1.0874 1.3992 1.0897 1.3974 1.0892 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 4 4 4 7 7 8 1 1 2 2 2 2 9 9 16 2 2 10 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 15 8 15 15 2 3 3 9 16 17 16 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 122.1356 120.9587 116.8127 108.8784 108.6676 109.8961 111.6248 109.6414 108.1153 119.6304 122.379 117.9856 112.7384 108.5715 108.8833 110.4929 110.2055 105.6858 120.0523 119.966 119.9739 111.4497 111.0791 111.7441 107.0205 107.6272 107.6962 111.1851 111.5332 111.5555 106.3313 107.8858 108.1197 111.768 111.5279 111.1881 106.8353 107.6206 107.6677 119.5872 120.1736 120.2184 119.5758 120.8248 119.5929 120.6224 119.4732 119.9044 120.5982 119.4963 119.9045 119.6359 120.1378 120.2251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 4 4 4 6 6 6 4 4 5 5 7 7 8 8 15 15 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 2 16 16 16 17 17 17 2 2 11 11 2 2 10 10 6 6 27 27 6 6 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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 1 3 1 3 9 16 17 9 16 17 10 11 10 11 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -177.1001 2.1078 6.5184 -174.2736 -77.7137 45.0555 159.6606 98.8096 -138.4212 -23.8161 -41.1701 139.8445 142.263 -36.7224 97.259 -81.9258 -24.5193 156.2958 -142.6384 38.1768 -58.4615 -177.7031 62.0017 61.5019 -57.7397 -178.0349 -178.7215 62.0369 -58.2584 54.817 -63.681 175.2981 -65.2703 176.2317 55.2108 174.0574 55.5593 -65.4615 -55.1712 64.3515 -175.4615 -176.8591 -57.3363 62.8506 66.7107 -173.7665 -53.5796 -178.4842 3.1716 0.5011 -177.8431 178.1225 -2.807 -0.8637 178.2068 0.2606 -179.6929 178.6041 -1.3494 0.4705 -179.9009 -178.6115 1.017 -0.6549 179.7427 179.2984 -0.304 0.2852 179.8873 -179.3419 0.2602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6590 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.18D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00305 0.00375 0.00385 0.00482 0.01043 0.01318 0.01923 0.02028 0.02069 0.02107 0.02109 0.02121 0.02129 0.02133 0.02248 0.02676 0.03743 0.04463 0.04650 0.05000 0.05281 0.05433 0.05457 0.05504 0.05574 0.05651 0.05668 0.05690 0.09659 0.13136 0.14233 0.15509 0.15656 0.15956 0.16000 0.16000 0.16001 0.16008 0.16015 0.16028 0.16044 0.16125 0.16166 0.16311 0.16540 0.17099 0.20971 0.21892 0.22009 0.23358 0.24545 0.25263 0.26294 0.28464 0.29315 0.29562 0.31247 0.31561 0.32023 0.32480 0.32820 0.33591 0.33783 0.33830 0.33886 0.34012 0.34080 0.34234 0.34291 0.34510 0.34614 0.34851 0.34934 0.35138 0.35195 0.37914 0.39285 0.41193 0.41569 0.44401 0.45702 0.45949 0.49930 0.52447 0.64195 0.81037 RFO step: Lambda=-8.58126101D-08. 1 2 3 0.00160254 0.00000174 0.00000000 0.00000148 0.00000018 0.00000018 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.39697 2.67007 2.82153 2.73885 2.92372 2.94088 2.91961 2.08524 2.92034 2.08453 2.08443 2.68835 2.68787 2.08740 2.08828 2.09036 2.08350 2.08810 2.08906 2.08461 2.08676 2.08967 2.66515 2.05935 2.66727 2.06677 2.67138 2.07086 2.66796 2.07093 2.06970 2.10986 2.12609 2.04670 1.88627 1.91497 1.94361 1.93657 1.89440 1.88838 2.13330 2.08130 2.06726 1.99489 1.90149 1.87159 1.91940 1.91998 1.85043 2.12147 2.09246 2.06852 1.91714 1.92333 1.95862 1.89053 1.88471 1.88779 1.92277 1.94339 1.92220 1.87739 1.90519 1.89184 1.94660 1.94517 1.92078 1.87430 1.89031 1.88445 2.09800 2.09122 2.09383 2.10782 2.10664 2.06859 2.11373 2.07531 2.09414 2.10380 2.08106 2.09830 2.07449 2.10474 2.10396 3.05570 -0.14156 -0.04960 3.03633 -1.41072 0.74395 2.73943 1.69617 -2.43234 -0.43687 -0.55697 2.62632 2.61967 -0.48023 1.50234 -1.58528 -0.61140 2.58416 -2.70162 0.49394 -1.04202 -3.12356 1.05473 1.05825 -1.02329 -3.12819 3.13102 1.04948 -1.05542 0.96126 -1.12020 3.06379 -1.12189 3.07984 0.98064 3.08491 1.00345 -1.09575 -1.01238 1.08227 -3.11079 3.12582 -1.06272 1.02740 1.09400 -3.09454 -1.00441 -3.10140 0.05803 -0.00095 -3.12470 3.09912 -0.06017 -0.00203 3.12186 0.00170 3.14024 3.12542 -0.01921 0.00433 3.13794 -3.11995 0.01367 0.00055 -3.13997 -3.13797 0.00470 -0.00354 3.13698 -3.13707 0.00344 0.00009 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 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 -0.00004 -0.00008 -0.00014 -0.00009 -0.00020 -0.00018 0.00007 -0.00002 -0.00005 0.00008 -0.00002 -0.00008 -0.00010 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00007 0.00005 -0.00001 0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00015 -0.00015 -0.00002 -0.00015 -0.00008 0.00016 0.00007 -0.00003 0.00004 -0.00004 -0.00003 0.00008 -0.00016 0.00018 0.00002 0.00000 0.00002 -0.00005 -0.00008 0.00000 0.00008 0.00001 -0.00002 -0.00017 0.00006 0.00003 0.00009 -0.00011 0.00003 0.00002 0.00006 0.00001 0.00000 0.00008 -0.00012 -0.00007 0.00005 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00008 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00031 -0.00034 0.00007 0.00004 0.00074 0.00077 0.00081 0.00038 0.00041 0.00044 -0.00073 -0.00093 -0.00037 -0.00057 -0.00123 -0.00120 -0.00117 -0.00115 -0.00127 -0.00124 -0.00009 -0.00016 -0.00015 -0.00024 -0.00031 -0.00030 -0.00018 -0.00024 -0.00023 0.00013 0.00012 0.00009 0.00033 0.00031 0.00028 0.00030 0.00029 0.00026 0.00052 0.00056 0.00048 0.00040 0.00044 0.00036 0.00045 0.00049 0.00041 -0.00010 -0.00015 0.00009 0.00004 0.00008 0.00002 -0.00011 -0.00017 -0.00001 -0.00004 0.00005 0.00001 0.00003 0.00000 0.00009 0.00007 -0.00007 0.00004 -0.00003 0.00008 0.00006 -0.00005 0.00008 -0.00002 0.00012 0.00000 -0.00011 -0.00001 0.00002 0.00019 0.00018 0.00000 0.00012 -0.00004 0.00001 0.00009 0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00006 -0.00001 0.00010 0.00002 0.00007 0.00003 0.00006 0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00014 0.00008 0.00005 0.00002 -0.00008 -0.00021 0.00000 0.00001 -0.00002 0.00008 -0.00003 0.00012 -0.00012 0.00000 -0.00007 0.00003 0.00002 -0.00005 0.00010 0.00014 0.00000 -0.00006 -0.00006 -0.00012 -0.00002 -0.00010 -0.00013 0.00009 0.00008 0.00008 -0.00026 0.00008 0.00011 0.00007 0.00004 -0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00004 -0.00003 0.00000 0.00003 0.00007 -0.00006 0.00053 0.00040 0.00042 0.00031 0.00027 -0.00002 -0.00014 -0.00017 0.00033 0.00006 0.00078 0.00050 -0.00048 -0.00036 -0.00065 -0.00052 -0.00047 -0.00035 0.00009 0.00002 0.00008 0.00029 0.00022 0.00028 0.00000 -0.00007 -0.00001 0.00065 0.00061 0.00066 0.00041 0.00037 0.00042 0.00063 0.00059 0.00064 0.00209 0.00206 0.00214 0.00216 0.00212 0.00221 0.00231 0.00228 0.00236 -0.00013 -0.00009 0.00014 0.00018 0.00013 0.00021 -0.00013 -0.00006 -0.00004 0.00000 -0.00008 -0.00004 0.00003 0.00008 -0.00005 0.00001 -0.00007 0.00000 -0.00011 -0.00004 0.00007 0.00001 0.00002 -0.00005 0.00009 -0.00008 -0.00024 -0.00010 -0.00018 0.00001 0.00025 -0.00002 0.00007 0.00005 -0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00004 0.00009 0.00007 0.00008 0.00001 0.00002 0.00001 0.00001 0.00014 -0.00017 0.00001 -0.00001 0.00000 0.00021 0.00009 -0.00011 -0.00017 -0.00005 -0.00002 0.00006 -0.00007 0.00015 0.00014 -0.00012 0.00003 -0.00012 -0.00004 0.00003 0.00003 0.00012 0.00012 -0.00017 -0.00001 -0.00003 -0.00003 -0.00013 -0.00007 -0.00011 0.00015 0.00009 0.00008 -0.00018 -0.00003 0.00003 0.00012 0.00007 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00001 -0.00025 -0.00040 0.00059 0.00044 0.00117 0.00107 0.00108 0.00036 0.00027 0.00027 -0.00040 -0.00087 0.00040 -0.00006 -0.00171 -0.00156 -0.00182 -0.00167 -0.00174 -0.00159 0.00000 -0.00014 -0.00007 0.00005 -0.00009 -0.00002 -0.00018 -0.00032 -0.00025 0.00079 0.00073 0.00075 0.00074 0.00068 0.00070 0.00093 0.00087 0.00089 0.00261 0.00261 0.00261 0.00256 0.00256 0.00256 0.00276 0.00277 0.00277 -0.00023 -0.00024 0.00023 0.00022 0.00021 0.00023 -0.00024 -0.00023 -0.00005 -0.00004 -0.00003 -0.00003 0.00006 0.00009 0.00005 0.00007 -0.00014 0.00003 -0.00014 0.00003 0.00013 -0.00004 0.00010 -0.00007 2.39706 2.66998 2.82129 2.73875 2.92354 2.94088 2.91986 2.08523 2.92041 2.08458 2.08442 2.68837 2.68781 2.08740 2.08828 2.09039 2.08349 2.08808 2.08908 2.08461 2.08678 2.08970 2.66515 2.05938 2.66735 2.06684 2.67146 2.07087 2.66797 2.07094 2.06971 2.11000 2.12591 2.04671 1.88625 1.91497 1.94382 1.93666 1.89428 1.88821 2.13326 2.08128 2.06732 1.99482 1.90165 1.87173 1.91929 1.92001 1.85031 2.12143 2.09249 2.06855 1.91725 1.92345 1.95845 1.89053 1.88468 1.88775 1.92264 1.94332 1.92209 1.87754 1.90528 1.89192 1.94642 1.94514 1.92081 1.87442 1.89038 1.88445 2.09802 2.09120 2.09382 2.10780 2.10662 2.06863 2.11370 2.07529 2.09419 2.10381 2.08099 2.09836 2.07449 2.10473 2.10397 3.05545 -0.14196 -0.04900 3.03677 -1.40955 0.74503 2.74050 1.69653 -2.43207 -0.43660 -0.55738 2.62545 2.62007 -0.48029 1.50063 -1.58684 -0.61322 2.58249 -2.70336 0.49235 -1.04202 -3.12370 1.05466 1.05830 -1.02338 -3.12820 3.13084 1.04916 -1.05566 0.96204 -1.11948 3.06453 -1.12115 3.08052 0.98135 3.08584 1.00432 -1.09486 -1.00977 1.08489 -3.10817 3.12837 -1.06016 1.02996 1.09676 -3.09177 -1.00165 -3.10162 0.05779 -0.00072 -3.12448 3.09933 -0.05995 -0.00227 3.12164 0.00165 3.14020 3.12539 -0.01925 0.00439 3.13803 -3.11990 0.01375 0.00041 -3.13993 -3.13811 0.00473 -0.00341 3.13694 -3.13697 0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.006176 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212379e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 4 5 6 4 7 8 15 9 16 17 10 11 18 19 20 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.2684 1.4129 1.4931 1.4493 1.5472 1.5562 1.545 1.1035 1.5454 1.1031 1.103 1.4226 1.4224 1.1046 1.1051 1.1062 1.1025 1.105 1.1055 1.1031 1.1043 1.1058 1.4103 1.0898 1.4115 1.0937 1.4136 1.0958 1.4118 1.0959 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 4 4 4 7 7 8 1 1 2 2 2 2 9 9 16 2 2 10 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 15 8 15 15 2 3 3 9 16 17 16 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 120.886 121.8159 117.2671 108.0751 109.7197 111.3604 110.9571 108.5408 108.1963 122.2294 119.2495 118.4454 114.2987 108.9476 107.234 109.9738 110.0068 106.0218 121.5515 119.8892 118.5174 109.8439 110.1986 112.2204 108.3195 107.986 108.1621 110.1666 111.3483 110.1339 107.5663 109.1591 108.3945 111.5319 111.4502 110.0523 107.3894 108.3068 107.9709 120.2064 119.8179 119.9678 120.7694 120.7017 118.5214 121.1079 118.9064 119.9854 120.5388 119.2358 120.2238 118.8596 120.5925 120.5478 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 6 6 4 4 4 6 6 6 4 4 5 5 7 7 8 8 15 15 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 2 16 16 16 17 17 17 2 2 11 11 2 2 10 10 6 6 27 27 6 6 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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 1 3 1 3 9 16 17 9 16 17 10 11 10 11 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 175.0785 -8.111 -2.8417 173.9688 -80.8283 42.6254 156.9576 97.1835 -139.3629 -25.0306 -31.9122 150.4769 150.0958 -27.5151 86.078 -90.8298 -35.0305 148.0617 -154.7915 28.3008 -59.7034 -178.9668 60.4315 60.6333 -58.6301 -179.2318 179.3943 60.1309 -60.4709 55.0759 -64.1828 175.5421 -64.2795 176.4618 56.1868 176.752 57.4933 -62.7817 -58.0049 62.0095 -178.235 179.096 -60.8895 58.866 62.6815 -177.3041 -57.5486 -177.6969 3.3251 -0.0543 -179.0323 177.5665 -3.4476 -0.1165 178.8695 0.0971 179.9228 179.0736 -1.1008 0.2479 179.7909 -178.7598 0.7833 0.0313 -179.9068 -179.7925 0.2695 -0.2026 179.7354 -179.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280710 0.000000 2.418633 2.533583 0.000000 1.217742 1.418146 1.536976 0.000000 3.646657 1.490929 2.934360 2.546245 0.000000 2.773201 1.446236 3.878614 2.492561 2.501944 0.000000 3.275979 3.229436 1.529513 2.494588 3.350793 4.560803 0.000000 2.760431 3.773022 1.529158 2.491017 4.379895 4.932680 2.530138 0.000000 4.379237 2.513445 3.322074 3.278516 1.527677 3.417853 4.096004 4.524787 0.000000 2.746371 2.472705 4.514141 3.005471 3.714313 1.408160 5.033487 5.370633 4.771899 0.000000 4.040702 2.471355 4.914088 3.677242 2.935968 1.407841 5.687993 5.978854 3.437515 2.438408 0.000000 3.996735 3.745989 5.887796 4.365454 4.849138 2.422371 6.422237 6.681908 5.813449 1.394790 2.800226 0.000000 4.971561 3.746612 6.199703 4.851167 4.287588 2.423540 6.943829 7.179484 4.790760 2.800770 1.396627 2.417486 0.000000 4.962256 4.248828 6.616914 5.135850 5.086472 2.802887 7.263370 7.490279 5.829115 2.427254 2.426937 1.399240 1.397376 0.000000 3.241417 2.698736 1.122303 2.189958 2.612308 4.088539 2.180130 2.159888 2.527621 5.009366 4.854202 6.335470 6.217215 6.857072 0.000000 3.899989 2.128699 2.682702 2.744468 1.117000 3.328220 2.613977 4.205113 2.185472 4.325701 3.969859 5.552003 5.281456 5.956333 2.436705 0.000000 4.389820 2.131093 3.996101 3.423718 1.114821 2.560863 4.232855 5.454792 2.180155 3.732789 2.660157 4.652409 3.851356 4.705669 3.721627 1.778723 0.000000 3.144357 3.629737 2.185243 2.739118 4.061869 4.769969 1.098606 2.811267 4.991599 4.930532 6.042211 6.282845 7.181949 7.291552 3.106930 3.398053 4.841928 0.000000 4.226189 4.212661 2.178897 3.463583 4.123785 5.593365 1.096350 2.775209 4.626059 6.122260 6.652994 7.513019 7.948964 8.329532 2.538622 3.282915 5.022549 1.764665 0.000000 3.708486 3.006727 2.188544 2.772217 2.788790 4.293866 1.098120 3.494081 3.750610 4.863418 5.321567 6.209012 6.570935 6.955055 2.525040 1.847933 3.490592 1.772979 1.771938 0.000000 2.525311 4.111017 2.183368 2.702387 4.965126 5.100705 2.838609 1.100916 5.346313 5.244880 6.285329 6.511404 7.371943 7.477328 3.090259 4.782871 5.967175 2.676822 3.192977 3.847220 0.000000 2.921943 3.954160 2.184522 2.778096 4.628203 4.962550 3.490553 1.096697 4.508050 5.467138 5.852708 6.683870 7.004787 7.374393 2.479723 4.691166 5.701945 3.832301 3.772589 4.344535 1.758911 0.000000 3.826269 4.655584 2.182874 3.461347 5.021970 5.910324 2.762295 1.094159 5.041565 6.402847 6.919269 7.736410 8.168872 8.534482 2.543752 4.677365 6.114864 3.121833 2.556148 3.776020 1.774572 1.773785 0.000000 4.546039 2.763202 3.972679 3.626454 2.187274 3.256669 4.952810 5.011980 1.098194 4.646613 2.922011 5.507771 4.173325 5.323878 3.261952 3.110661 2.583280 5.761795 5.558781 4.681946 5.785407 4.781343 5.640442 0.000000 4.192077 2.830061 2.746885 3.100930 2.186055 3.951362 3.707373 3.734374 1.100527 5.204361 4.192617 6.350038 5.561172 6.507816 1.756755 2.526054 3.104605 4.664962 4.082791 3.631040 4.672833 3.662370 4.138843 1.765576 0.000000 5.416847 3.461892 4.136695 4.274117 2.178094 4.307747 4.675850 5.363195 1.095626 5.671331 4.161884 6.655477 5.439434 6.565240 3.243661 2.553589 2.489830 5.643674 5.052041 4.184084 6.239079 5.404612 5.731311 1.770560 1.772977 0.000000 2.242368 2.699784 4.190535 2.756636 4.040058 2.173280 4.550893 4.913699 5.193411 1.092553 3.429387 2.161723 3.893056 3.417003 4.902389 4.413557 4.235616 4.239491 5.635577 4.515332 4.603113 5.149108 5.925955 5.239628 5.460798 6.121960 0.000000 4.551765 2.706806 4.938140 3.957282 2.678821 2.175608 5.771229 6.047167 2.752311 3.428999 1.087377 3.887331 2.152414 3.407368 4.630366 3.782067 2.403497 6.306590 6.630530 5.365042 6.531520 5.867324 6.894125 2.076634 3.609273 3.342440 4.335368 0.000000 4.478105 4.621490 6.556547 5.043765 5.793721 3.408839 6.997023 7.233116 6.825756 2.151440 3.889947 1.089749 3.405522 2.160055 7.128602 6.399634 5.620050 6.699435 8.089518 6.841298 6.908608 7.274489 8.289690 6.561062 7.307750 7.684099 2.480949 4.976979 0.000000 5.968141 4.621452 7.049227 5.779648 4.941364 3.409485 7.833337 8.036898 5.221402 3.889939 2.152866 3.405292 1.089179 2.157909 6.939753 5.976699 4.409143 8.150560 8.799394 7.417977 8.306545 7.793170 8.997627 4.475235 6.054314 5.730156 4.982170 2.469945 4.306069 0.000000 5.951495 5.335794 7.691480 6.198869 6.140508 3.889897 8.328993 8.524052 6.845419 3.410668 3.411326 2.160276 2.159525 1.087012 7.937499 7.011784 5.693228 8.317545 9.400952 8.012640 8.469611 8.376107 9.579715 6.281746 7.547018 7.540235 4.312221 4.302465 2.488316 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|30 H 1S|2S|31 H 1S|2S 1.13241 0.85926 0.96832 0.84230 1.31072 1.07403 1.03609 0.41545 0.22706 0.35641 1.15920 0.83099 0.81492 0.75899 0.95036 0.98228 1.14164 0.08403 0.12937 0.40321 1.17428 0.81405 0.72366 0.58069 0.85213 0.91386 0.87230 0.08068 0.10533 0.02703 1.17452 0.81397 0.78987 0.25819 0.90376 0.84696 0.74421 0.06119 0.06952 0.14725 1.17432 0.81423 0.73156 0.65470 0.95671 0.77790 0.89401 0.20559 0.06539 0.12769 1.17439 0.81407 0.76410 0.31617 0.80919 0.94306 0.82188 -0.11078 -0.13054 0.15036 1.17422 0.81430 0.72604 0.68879 0.92155 0.93262 0.86639 0.21719 0.23645 0.12359 1.17421 0.81430 0.72451 0.70051 0.89938 0.91910 0.90375 0.18521 0.20228 0.19620 1.17422 0.81434 0.72746 0.67525 0.92643 0.90319 0.89469 0.22011 0.16938 0.16382 1.17436 0.81403 0.75592 0.52654 0.93733 0.91741 0.77341 0.06795 0.13675 0.23103 1.17432 0.81405 0.75121 0.51975 0.92232 0.92489 0.79561 0.03472 0.18896 0.23741 1.17438 0.81410 0.75569 0.52003 0.91889 0.92913 0.77418 -0.01125 0.13827 0.22122 1.17438 0.81411 0.75407 0.51901 0.92267 0.92028 0.78111 0.06456 0.05643 0.23327 1.17437 0.81415 0.75459 0.51893 0.93702 0.90510 0.78341 0.14622 -0.00086 0.21930 0.51264 0.28394 0.51284 0.26602 0.50949 0.24809 0.51104 0.25200 0.51371 0.25941 0.51759 0.27226 0.50780 0.24764 0.51355 0.26201 0.51526 0.27454 0.51408 0.25187 0.51522 0.26376 0.51287 0.26482 0.51034 0.21049 0.52110 0.24497 0.51896 0.25127 0.51966 0.25359 0.51997 0.24852 -0.7113 3.3785 1.2816 3.6827 -76.5655 -82.7325 -86.9224 -3.4177 -2.8065 -2.9843 5.5080 -0.6590 -4.8489 -3.4177 -2.8065 -2.9843 28.2575 10.7411 -22.4748 19.5592 -2.6193 -12.3576 -3.6120 3.6900 0.5201 -3.3960 -2896.7592 -938.8824 -348.8531 25.3641 24.6829 23.1257 -20.3963 77.8835 -1.6036 -651.5442 -601.8266 -219.3723 -20.2244 19.5175 23.4615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348807 0.000000 2.433187 2.544139 0.000000 1.268425 1.412938 1.547167 0.000000 3.699822 1.493091 2.923379 2.528163 0.000000 2.858452 1.449338 3.897544 2.501233 2.512514 0.000000 3.195452 3.330434 1.556245 2.511914 3.609760 4.563151 0.000000 2.816152 3.773740 1.544991 2.528602 4.290591 4.987888 2.555161 0.000000 4.437572 2.552738 3.487386 3.325173 1.545379 3.449372 4.547696 4.498738 0.000000 2.808509 2.506431 4.505121 3.012586 3.781828 1.422614 4.934526 5.439130 4.823084 0.000000 4.180571 2.485610 5.006854 3.737177 2.908103 1.422359 5.761894 6.102074 3.467750 2.445208 0.000000 4.095291 3.791396 5.910574 4.404092 4.917590 2.455964 6.317195 6.800833 5.867460 1.410339 2.811420 0.000000 5.134482 3.783213 6.303373 4.930456 4.290164 2.463620 6.982314 7.343270 4.826373 2.823875 1.411456 2.432738 0.000000 5.112343 4.305110 6.696791 5.212050 5.139044 2.856502 7.232021 7.656785 5.885833 2.459171 2.451641 1.413636 1.411822 0.000000 3.307250 2.688253 1.103464 2.203413 2.491565 4.131479 2.175234 2.160876 2.740613 5.022520 4.996573 6.393367 6.376971 6.986491 0.000000 3.952239 2.125018 2.574833 2.708479 1.103087 3.333871 2.905670 4.044232 2.183942 4.413807 3.919243 5.637107 5.264272 6.007241 2.050545 0.000000 4.435144 2.102831 3.932441 3.377768 1.103035 2.545540 4.390600 5.350529 2.184326 3.797346 2.559183 4.714972 3.798941 4.732682 3.548461 1.762141 0.000000 2.980470 3.745734 2.192974 2.741360 4.363200 4.763347 1.104606 2.803606 5.389151 4.813186 6.090781 6.145210 7.187807 7.223885 3.091264 3.804909 5.081959 0.000000 4.166225 4.295502 2.197878 3.483547 4.335555 5.599694 1.105073 2.793105 5.082512 6.034607 6.735809 7.419516 8.000029 8.310464 2.515441 3.481040 5.137651 1.791282 0.000000 3.619388 3.141311 2.224306 2.783973 3.206495 4.276114 1.106172 3.531493 4.386961 4.701612 5.379739 6.022373 6.565354 6.852316 2.548491 2.393847 3.765681 1.788398 1.790771 0.000000 2.523977 4.124984 2.185657 2.730371 4.933473 5.144791 2.834889 1.102539 5.322495 5.305049 6.382053 6.614096 7.505326 7.617248 3.080224 4.743083 5.927988 2.634642 3.191777 3.850130 0.000000 3.061208 3.915846 2.202481 2.823507 4.409358 5.041421 3.525084 1.104977 4.278287 5.603357 6.000249 6.896978 7.226094 7.627917 2.500197 4.382040 5.493728 3.832945 3.797265 4.393959 1.780994 0.000000 3.871408 4.653991 2.187442 3.493312 4.932038 5.955419 2.769753 1.105483 5.062376 6.450469 7.039409 7.832525 8.325504 8.685332 2.516790 4.489180 5.993597 3.112805 2.549969 3.795236 1.799365 1.792763 0.000000 4.651733 2.828862 4.223619 3.730954 2.203732 3.303575 5.392397 5.104888 1.103127 4.690053 2.981109 5.548765 4.218393 5.373049 3.633440 3.109722 2.562983 6.122515 6.024074 5.253609 5.831904 4.719534 5.791318 0.000000 4.209963 2.857863 2.999584 3.149475 2.203567 3.960869 4.263754 3.715698 1.104264 5.219905 4.225609 6.370901 5.594446 6.544411 2.184386 2.550428 3.109943 5.109526 4.678728 4.366526 4.628765 3.369144 4.210822 1.778878 0.000000 5.467227 3.493263 4.234443 4.295393 2.186980 4.352052 5.113588 5.269978 1.105805 5.745204 4.199166 6.736555 5.488943 6.645582 3.323434 2.517218 2.509324 6.060126 5.493769 4.840344 6.176827 5.093281 5.666449 1.790534 1.787654 0.000000 2.241514 2.738953 4.139472 2.738946 4.132906 2.180176 4.394036 4.949850 5.253800 1.089759 3.436176 2.170729 3.913524 3.442480 4.860945 4.549466 4.334711 4.064929 5.492910 4.289438 4.642419 5.258272 5.937270 5.285922 5.479605 6.205183 0.000000 4.711320 2.722216 5.078028 4.040159 2.604805 2.192659 5.935910 6.187974 2.776941 3.445687 1.093686 3.904696 2.159292 3.430247 4.829898 3.673849 2.207204 6.441284 6.805537 5.543727 6.642387 6.000509 7.042241 2.165624 3.665728 3.355432 4.354728 0.000000 4.548318 4.667665 6.552513 5.069683 5.876065 3.441501 6.830382 7.341762 6.883452 2.164276 3.907214 1.095850 3.429464 2.178922 7.157902 6.508930 5.707732 6.492374 7.932789 6.578047 7.003862 7.498465 8.369961 6.601086 7.324803 7.772967 2.484515 5.000534 0.000000 6.145312 4.652967 7.172716 5.867857 4.918424 3.449301 7.900069 8.217102 5.240432 3.919683 2.168894 3.431371 1.095887 2.179877 7.127901 5.923543 4.318437 8.181388 8.880710 7.446868 8.452386 8.027107 9.175609 4.508959 6.083176 5.757480 5.009333 2.468952 4.343608 0.000000 6.110397 5.400303 7.780710 6.285142 6.201033 3.951736 8.288275 8.710837 6.906685 3.451402 3.445816 2.184910 2.182798 1.095239 8.081406 7.071087 5.731022 8.234746 9.372602 7.891530 8.627140 8.663795 9.750537 6.331816 7.587418 7.627598 4.346149 4.332870 2.518729 2.520137 0.000000 1.2366939 0.4242216 0.3511211 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6570 LenP2D= 22099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.57D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.298373247411 -596.276323742533 0.022049504878 -596.514493127763 -0.238169385229 -596.525227143453 -0.010734015691 -596.640958640999 -0.115731497546 -596.645063985190 -0.004105344191 -596.645492148035 -0.000428162845 -596.645597493445 -0.000105345410 -596.645602826343 -0.000005332898 -596.645604421594 -0.000001595251 -596.645604586470 -0.000000164876 -596.645604599685 -0.000000013215 -596.645604712259 -0.000000112574 -596.645604724353 -0.000000012094 -596.645604725133 -0.000000000780 -596.645604725233 -0.000000000100 -596.645604725222 0.000000000012 -596.645604725 17 5.940966756435e+02 -3.185154457289e+03 1.095830572889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79840351e-01 1.32920147e+00 5.04207097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005726246 -0.066592969 -0.024126521 0.000620642 0.009490027 0.004268833 0.000764059 0.010069803 -0.007289001 0.000818969 0.058558839 0.018925127 -0.002281873 -0.002362939 0.007129704 -0.015284699 -0.000594713 0.003294186 -0.003792694 -0.000329598 0.008954187 -0.001544163 -0.006936462 -0.003475675 -0.001389634 0.006158707 -0.005425529 -0.006894248 -0.007861538 0.003331053 -0.003160826 0.003689233 0.000644734 0.004059570 -0.008510952 0.001483277 0.007133020 0.007562219 -0.002924699 0.009754908 -0.003105364 -0.001346092 -0.000770477 -0.012024602 0.005834316 0.006268731 0.002653123 -0.006463474 -0.004249517 -0.004611556 -0.004531332 0.001321602 -0.004623844 -0.000239054 -0.005558766 0.002504145 -0.000111920 0.000258974 0.000637761 0.004729668 0.001278589 -0.001309220 0.001685964 0.001536769 0.001451720 -0.004943562 -0.006604521 0.003737323 0.001729111 0.002676929 -0.000034995 -0.002001012 -0.000020145 0.002103951 -0.001177588 -0.001113182 0.006094102 0.003171227 0.001564270 0.002240181 0.000556776 -0.000955989 0.003651282 -0.000446793 0.001200637 -0.003756108 0.001179858 0.002942911 0.003275245 -0.001610365 0.005693906 -0.001222799 -0.000805401 0.066592969 0.010756473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.657330121147 -596.657376103236 -0.000045982088 -596.657468928357 -0.000092825121 -596.657465851749 0.000003076608 -596.657469542773 -0.000003691024 -596.657469562381 -0.000000019609 -596.657469622326 -0.000000059944 -596.657469627049 -0.000000004723 -596.657469627140 -0.000000000091 -596.657469627184 -0.000000000044 -596.657469627 10 5.935233831621e+02 -3.164576464733e+03 1.085864050975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729329 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0.438393 0.440201 0.459531 0.465422 0.477376 0.487885 0.512416 0.518258 0.527196 0.551997 0.594065 0.609961 0.625571 0.630745 0.637888 0.666198 0.688943 0.711243 0.724548 0.748055 0.801491 0.827363 0.852977 0.880533 0.914038 0.934237 0.938095 0.949897 0.966094 0.977064 0.990986 1.008405 1.032621 1.044850 1.052300 1.060359 1.068758 1.088079 1.100885 1.112070 1.133259 1.142694 1.149208 1.184170 1.206532 1.244369 1.266922 1.304737 1.319588 1.353231 1.394970 1.497025 1.562703 1.735665 22.304373 22.442899 22.514718 22.555878 22.562267 22.579981 22.615452 22.638826 22.641167 22.670954 22.684026 22.778613 31.546175 41.580855 29.117003 22.046085 15.957527 15.957409 15.958706 15.958013 15.954624 15.955632 15.956900 15.955719 15.956107 15.954497 15.957095 15.956870 2.423936 2.051592 1.518414 1.415710 1.505361 1.611774 1.648359 1.352981 1.535055 1.472328 1.446745 1.483307 1.356667 1.283931 1.152269 1.305502 1.081921 1.326707 1.161348 1.182065 1.250657 1.242511 1.162319 1.690697 1.294987 1.053702 1.200769 1.212228 1.256591 1.218434 1.507618 1.347899 1.381295 1.276656 1.543481 1.163342 2.165789 1.834559 1.727584 1.392975 1.878233 1.248322 1.068166 1.416146 1.417651 1.314308 1.364863 1.313588 1.172133 1.235874 1.124282 1.103565 1.172150 1.178043 1.516724 1.521300 1.125735 1.041811 1.155467 1.247869 1.140467 1.495557 1.248495 1.131210 1.403682 1.245316 1.135443 1.270514 1.273086 1.309866 1.357286 1.879610 1.533145 1.428324 1.457919 1.701952 1.452745 1.827792 1.530466 1.189791 1.541631 1.918147 1.681556 1.689927 2.225488 1.620795 1.699958 2.024667 2.161714 1.975074 1.707278 2.120136 2.281733 2.293886 2.004724 2.093726 1.889308 1.992382 1.926847 1.922024 2.867898 1.996991 2.102805 2.400786 2.825939 2.241016 2.066571 1.902262 2.184634 2.670144 2.435176 2.395913 2.563650 2.728434 2.746710 2.811429 2.888669 2.865359 2.990391 2.946708 2.991918 2.905065 2.940214 2.967869 2.784015 2.921533 2.977430 2.789375 2.623972 2.638784 2.642010 2.689316 2.629501 2.635749 2.593372 2.643079 2.675867 2.782158 2.763020 2.694949 2.727431 2.788391 2.965308 2.918327 4.032401 5.202688 57.408752 57.404901 57.408950 57.407265 57.406447 57.404188 57.380646 57.394855 57.395076 57.379166 57.396781 57.381603 80.070577 105.843709 5.935233831621D+02 PT2249.100S Tue Dec 5 21:01:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.222044 -0.254978 -0.144021 0.190553 -0.402100 0.448125 -0.701154 -0.719456 -0.668904 -0.334732 -0.363247 -0.234651 -0.239871 -0.252228 0.203421 0.221142 0.242418 0.236961 0.226881 0.210151 0.244561 0.224446 0.210201 0.234050 0.221021 0.222309 0.279171 0.233930 0.229772 0.226753 0.231517 0.00000 -9.91608 -9.90597 -9.90545 -9.90216 -9.90180 -9.90079 -9.89716 -9.89265 -9.87953 -0.94444 -0.86148 -0.76924 -0.72444 -0.70066 -0.67412 -0.66587 -0.61651 -0.59520 -0.57826 -0.54513 -0.53074 -0.49083 -0.46116 -0.45148 -0.43302 -0.41443 -0.40529 -0.39231 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72933 -14.04236 -9.99597 -9.94872 -9.94760 -9.91608 -9.90597 -9.90545 -9.90216 -9.90180 -9.90079 -9.89716 -9.89265 -9.87953 -0.94444 -0.86148 -0.76924 -0.72444 -0.70066 -0.67412 -0.66587 -0.61651 -0.59520 -0.57826 -0.54513 -0.53074 -0.49083 -0.46116 -0.45148 -0.43302 -0.41443 -0.40529 -0.39231 -0.38946 -0.37882 -0.36905 -0.36651 -0.35874 -0.34361 -0.34008 -0.32994 -0.32342 -0.31897 -0.31483 -0.30634 -0.29964 -0.29667 -0.29016 -0.24930 -0.22371 -0.19707 -0.18900 -0.04844 -0.03368 -0.00754 0.06350 0.07507 0.08906 0.09644 0.09964 0.11087 0.11624 0.12183 0.13219 0.13301 0.13894 0.14179 0.14457 0.15253 0.15863 0.16023 0.16563 0.17421 0.18590 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|30 H 1S|2S|31 H 1S|2S 1.13251 0.85918 0.97117 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0.06871 0.04882 0.24039 1.17441 0.81418 0.75420 0.53145 0.93383 0.90213 0.77152 0.13876 -0.00370 0.23444 0.52070 0.25896 0.51711 0.24181 0.51463 0.24232 0.50821 0.25197 0.51042 0.26929 0.51148 0.27632 0.50641 0.24473 0.51058 0.27258 0.51095 0.28422 0.51129 0.25431 0.51071 0.26317 0.50869 0.27186 0.51044 0.20534 0.51908 0.24818 0.51598 0.25837 0.51650 0.26027 0.51591 0.25558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260972 -0.228447 -0.188724 0.198928 -0.422298 0.444330 -0.688898 -0.697504 -0.662579 -0.326182 -0.369862 -0.229195 -0.239014 -0.251210 0.220339 0.241083 0.243046 0.239815 0.220281 0.212204 0.248858 0.216839 0.204833 0.234407 0.226123 0.219447 0.284222 0.232740 0.225652 0.223229 0.228510 0.00000 -2.03185520e-01 1.43969414e+00 5.77431454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5164 3.6593 1.4677 3.9764 -76.5537 -82.0756 -88.0840 -3.9049 -2.8094 -3.2616 5.6840 0.1622 -5.8462 -3.9049 -2.8094 -3.2616 33.3598 11.2221 -22.7806 20.7073 -0.7623 -8.4768 -4.6768 3.7155 0.4601 -2.4300 -2949.8353 -960.1521 -353.7303 12.4669 17.2501 5.5709 16.2952 62.6118 34.6657 -665.3970 -621.0962 -229.9264 -7.1622 15.0186 14.8639 0 -596.6574696 7.388E-9 2.643E-5 4.22595,0.1205913,-4.3465413,-2.9032341,-2.0887496,-2.4249563 C01 [X(C12H17N1O1)] -0.2031855 1.4396941 0.5774315 @ 0.000025497 -0.000083360 -0.000016754 -0.000023851 0.000019261 0.000010110 0.000096043 0.000013330 -0.000019551 -0.000004460 0.000110577 0.000025094 0.000056062 -0.000085282 -0.000006870 -0.000012938 0.000020827 0.000025874 -0.000025733 -0.000020967 0.000009513 -0.000044047 -0.000023117 -0.000073372 -0.000028706 0.000032164 -0.000025811 -0.000016363 -0.000000787 -0.000008277 -0.000036018 -0.000004040 -0.000007780 -0.000010289 -0.000036022 0.000004634 0.000036003 -0.000017915 -0.000006847 0.000018138 0.000012670 0.000003660 -0.000023663 0.000004761 0.000005417 0.000002387 0.000003886 0.000000087 -0.000011531 0.000019151 0.000009339 -0.000005904 0.000008578 0.000011850 0.000002831 0.000002063 0.000016122 0.000003855 0.000009879 0.000002128 0.000002532 0.000007120 0.000013161 0.000009403 0.000009445 0.000011479 -0.000001407 0.000016686 0.000009512 0.000010794 -0.000024534 0.000007707 -0.000005449 0.000010342 0.000011069 0.000008854 0.000011988 -0.000011989 -0.000015387 -0.000006400 -0.000000754 -0.000006737 0.000008189 -0.000001992 -0.000003142 -0.000009281 0.000001892 0.000000259 0.000001176 0.000000359 0.000002967 -0.000010391 0.000000990 174.13449999999995 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000220456 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16999.inp" -scrdir="/scratch/" chk=000220456-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000041 0.039131 0.011038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.5315588024 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348808 0.000000 2.433187 2.544139 0.000000 1.268425 1.412938 1.547167 0.000000 3.699823 1.493092 2.923380 2.528164 0.000000 2.858452 1.449338 3.897544 2.501232 2.512514 0.000000 3.195452 3.330434 1.556245 2.511914 3.609761 4.563151 0.000000 2.816152 3.773741 1.544991 2.528603 4.290591 4.987888 2.555160 0.000000 4.437572 2.552738 3.487386 3.325172 1.545378 3.449372 4.547696 4.498738 0.000000 2.808509 2.506431 4.505121 3.012585 3.781828 1.422614 4.934525 5.439130 4.823084 0.000000 4.180572 2.485611 5.006854 3.737177 2.908103 1.422360 5.761894 6.102075 3.467750 2.445209 0.000000 4.095291 3.791395 5.910573 4.404092 4.917590 2.455964 6.317195 6.800833 5.867459 1.410339 2.811419 0.000000 5.134482 3.783213 6.303373 4.930456 4.290164 2.463620 6.982314 7.343270 4.826373 2.823876 1.411456 2.432738 0.000000 5.112343 4.305110 6.696791 5.212049 5.139043 2.856501 7.232020 7.656785 5.885833 2.459171 2.451641 1.413635 1.411821 0.000000 3.307250 2.688253 1.103464 2.203413 2.491565 4.131479 2.175234 2.160876 2.740612 5.022520 4.996573 6.393366 6.376971 6.986490 0.000000 3.952240 2.125019 2.574833 2.708480 1.103087 3.333871 2.905670 4.044232 2.183942 4.413807 3.919243 5.637107 5.264272 6.007241 2.050545 0.000000 4.435144 2.102831 3.932441 3.377768 1.103035 2.545541 4.390600 5.350529 2.184326 3.797346 2.559183 4.714972 3.798941 4.732682 3.548460 1.762140 0.000000 2.980470 3.745734 2.192974 2.741360 4.363200 4.763347 1.104605 2.803605 5.389150 4.813185 6.090781 6.145211 7.187807 7.223885 3.091263 3.804909 5.081958 0.000000 4.166226 4.295502 2.197878 3.483547 4.335556 5.599694 1.105073 2.793105 5.082512 6.034606 6.735810 7.419516 8.000029 8.310464 2.515441 3.481040 5.137651 1.791282 0.000000 3.619388 3.141311 2.224306 2.783974 3.206495 4.276114 1.106172 3.531492 4.386960 4.701612 5.379739 6.022373 6.565354 6.852316 2.548490 2.393847 3.765680 1.788398 1.790771 0.000000 2.523977 4.124984 2.185656 2.730371 4.933473 5.144791 2.834889 1.102538 5.322495 5.305049 6.382054 6.614096 7.505327 7.617248 3.080224 4.743083 5.927987 2.634642 3.191777 3.850130 0.000000 3.061208 3.915847 2.202481 2.823508 4.409358 5.041422 3.525085 1.104978 4.278287 5.603357 6.000250 6.896979 7.226095 7.627917 2.500198 4.382040 5.493728 3.832945 3.797266 4.393959 1.780994 0.000000 3.871408 4.653991 2.187442 3.493313 4.932039 5.955419 2.769754 1.105483 5.062376 6.450469 7.039409 7.832524 8.325504 8.685332 2.516791 4.489181 5.993597 3.112805 2.549970 3.795236 1.799364 1.792762 0.000000 4.651733 2.828862 4.223619 3.730954 2.203732 3.303575 5.392397 5.104888 1.103127 4.690053 2.981109 5.548764 4.218393 5.373049 3.633440 3.109722 2.562983 6.122515 6.024074 5.253609 5.831904 4.719535 5.791317 0.000000 4.209963 2.857863 2.999584 3.149476 2.203567 3.960870 4.263754 3.715699 1.104264 5.219906 4.225610 6.370901 5.594447 6.544411 2.184386 2.550428 3.109943 5.109526 4.678728 4.366525 4.628765 3.369144 4.210822 1.778878 0.000000 5.467228 3.493263 4.234443 4.295393 2.186979 4.352053 5.113589 5.269978 1.105806 5.745205 4.199166 6.736555 5.488944 6.645582 3.323434 2.517218 2.509324 6.060126 5.493769 4.840343 6.176827 5.093281 5.666449 1.790533 1.787654 0.000000 2.241514 2.738952 4.139472 2.738946 4.132907 2.180175 4.394036 4.949850 5.253799 1.089758 3.436176 2.170729 3.913523 3.442479 4.860944 4.549466 4.334710 4.064929 5.492911 4.289439 4.642419 5.258272 5.937270 5.285921 5.479605 6.205183 0.000000 4.711321 2.722216 5.078028 4.040160 2.604805 2.192659 5.935911 6.187975 2.776941 3.445687 1.093686 3.904696 2.159292 3.430247 4.829898 3.673849 2.207204 6.441284 6.805537 5.543727 6.642387 6.000510 7.042241 2.165624 3.665728 3.355432 4.354728 0.000000 4.548317 4.667664 6.552512 5.069682 5.876065 3.441501 6.830381 7.341761 6.883451 2.164276 3.907215 1.095850 3.429464 2.178922 7.157901 6.508929 5.707731 6.492374 7.932788 6.578047 7.003862 7.498465 8.369960 6.601086 7.324803 7.772967 2.484514 5.000534 0.000000 6.145313 4.652967 7.172716 5.867857 4.918423 3.449301 7.900069 8.217102 5.240432 3.919684 2.168894 3.431371 1.095888 2.179877 7.127901 5.923543 4.318437 8.181388 8.880710 7.446868 8.452386 8.027108 9.175609 4.508959 6.083176 5.757480 5.009333 2.468952 4.343609 0.000000 6.110397 5.400303 7.780709 6.285142 6.201032 3.951736 8.288275 8.710837 6.906685 3.451402 3.445816 2.184909 2.182798 1.095239 8.081406 7.071087 5.731022 8.234745 9.372601 7.891530 8.627140 8.663796 9.750537 6.331816 7.587418 7.627598 4.346148 4.332870 2.518729 2.520137 0.000000 C12H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,8,5,14,12,13,10,11,3,6,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s5;s6;s6;s10;s11;s12s13;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2366939 0.4242216 0.3511211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6570 LenP2D= 22099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.57D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.312980204712 -596.228805425530 0.084174779182 -596.511175065638 -0.282369640108 -596.564877132487 -0.053702066850 -596.651272809700 -0.086395677213 -596.656684238914 -0.005411429214 -596.657200771969 -0.000516533055 -596.657345492032 -0.000144720063 -596.657350993886 -0.000005501854 -596.657434038505 -0.000083044619 -596.657434148799 -0.000000110294 -596.657434209806 -0.000000061007 -596.657434282777 -0.000000072971 -596.657434303506 -0.000000020729 -596.657434304560 -0.000000001054 -596.657434304606 -0.000000000046 -596.657434304624 -0.000000000018 -596.657434305 17 5.935235103195e+02 -3.164576398112e+03 1.085863894686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596595. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 3.15D+02 1.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.49D+01 1.93D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.38D-01 5.98D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 5.56D-05 6.44D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 7.19D-09 7.36D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 6.01D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.34D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.863 -0.318 140.920 -1.254 -1.174 88.316 311.511 6.806 282.610 -2.570 5.919 141.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.500S Tue Dec 5 21:07:51 2017 -18.72934 -14.04235 -9.99597 -9.94871 -9.94761 -9.91608 -9.90597 -9.90545 -9.90217 -9.90180 -9.90078 -9.89717 -9.89265 -9.87953 -0.94445 -0.86148 -0.76924 -0.72444 -0.70067 -0.67412 -0.66587 -0.61651 -0.59521 -0.57826 -0.54513 -0.53074 -0.49083 -0.46116 -0.45149 -0.43302 -0.41443 -0.40529 -0.39231 -0.38946 -0.37882 -0.36905 -0.36651 -0.35874 -0.34362 -0.34008 -0.32994 -0.32342 -0.31897 -0.31483 -0.30634 -0.29964 -0.29667 -0.29016 -0.24930 -0.22371 -0.19708 -0.18900 -0.04845 -0.03367 -0.00754 0.06350 0.07505 0.08906 0.09644 0.09965 0.11088 0.11623 0.12183 0.13218 0.13302 0.13894 0.14179 0.14457 0.15253 0.15862 0.16023 0.16563 0.17420 0.18589 0.19222 0.20838 0.21196 0.21397 0.21818 0.22176 0.22741 0.24620 0.25500 0.26086 0.27633 0.28814 0.28939 0.29434 0.29920 0.30403 0.31705 0.32020 0.32586 0.34357 0.35312 0.35691 0.36448 0.37267 0.38089 0.38759 0.39710 0.39947 0.40237 0.41251 0.41532 0.42359 0.43839 0.44021 0.45954 0.46538 0.47738 0.48789 0.51242 0.51823 0.52719 0.55198 0.59408 0.60997 0.62557 0.63074 0.63795 0.66616 0.68896 0.71124 0.72454 0.74806 0.80148 0.82731 0.85296 0.88054 0.91404 0.93424 0.93810 0.94989 0.96609 0.97705 0.99101 1.00840 1.03260 1.04485 1.05228 1.06037 1.06877 1.08807 1.10088 1.11205 1.13326 1.14270 1.14921 1.18417 1.20652 1.24436 1.26692 1.30474 1.31957 1.35323 1.39496 1.49703 1.56272 1.73568 22.30437 22.44290 22.51471 22.55588 22.56226 22.57998 22.61544 22.63883 22.64117 22.67095 22.68402 22.77861 31.54618 41.58084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260893 -0.228240 -0.188392 0.198623 -0.422475 0.444288 -0.689014 -0.697487 -0.662506 -0.326194 -0.369845 -0.229169 -0.239020 -0.251222 0.220270 0.241091 0.243065 0.239822 0.220280 0.212212 0.248853 0.216824 0.204825 0.234380 0.226130 0.219436 0.284250 0.232723 0.225640 0.223230 0.228517 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 O N C C C C C C C C C C C C -0.260893 -0.228240 0.031877 0.198623 0.061681 0.444288 -0.016700 -0.026985 0.017440 -0.041943 -0.137122 -0.003529 -0.015790 -0.022706 0.00000 -2.62033077e-01 1.38039904e+00 6.87985165e-01 1.90863325e+02 -3.18069536e-01 1.40920069e+02 -1.25429869e+00 -1.17378509e+00 8.83158091e+01 -17.0884 -4.3496 0.0001 0.0006 0.0008 6.6051 24.0721 39.7146 64.8433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7005 39.6330 64.7426 103.4886 146.9826 153.1207 178.3965 187.2646 214.1288 223.0022 262.3779 291.3609 309.2951 334.5329 373.3647 405.2824 423.8517 438.7237 527.3278 567.4552 607.6411 616.3953 691.1095 695.0543 713.4630 763.1232 776.2310 818.5793 829.1535 900.3662 902.7657 924.5314 943.0598 962.3484 963.1088 984.8685 987.7177 1030.5088 1069.4004 1083.7623 1087.7344 1094.2098 1112.5605 1122.3877 1172.7328 1175.1991 1198.6443 1209.1188 1242.3476 1288.3682 1317.9137 1331.5947 1345.3293 1364.2662 1376.0036 1381.8987 1393.3769 1394.7989 1441.8237 1459.0066 1465.9579 1469.1451 1476.6034 1483.8052 1487.3690 1489.3707 1504.5870 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