Gaussian 09 GINC-KIMIK2022 CBGUSER 000236365 EM64L-G09RevD.01 16-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13919.inp" -scrdir="/scratch/" chk=000236365.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236365 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 10 17 10 11 5 6 7 8 9 19 20 10 11 21 22 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32 18 33 34 35 36 37 1.3714 1.4662 1.2055 1.1552 1.553 1.5762 1.534 1.5335 1.5032 1.111 1.1113 1.5252 1.4543 1.1364 1.0964 1.0971 1.0969 1.096 1.1025 1.0948 1.4044 1.4037 1.3971 1.0894 1.3974 1.088 1.3985 1.0894 1.3982 1.089 1.0878 1.5129 1.1041 1.1057 1.0967 1.0982 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 11 4 4 4 22 22 23 4 4 4 25 25 26 5 5 12 1 1 2 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 33 17 17 17 35 35 36 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 13 13 2 6 6 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 118.3278 109.1088 110.8941 108.6826 108.1834 110.0032 109.9595 114.8842 108.3475 109.2941 109.664 109.8721 104.231 111.5728 112.1461 107.5208 109.2989 107.8945 108.2486 111.1597 111.9608 112.1914 106.4733 107.0482 107.6958 112.567 111.5045 111.7263 106.4312 107.3693 106.8987 120.1478 120.4791 119.3628 122.9412 107.1339 129.9184 120.201 120.1835 119.6123 120.2011 120.0593 119.739 120.2597 119.7776 119.9625 120.2652 119.8109 119.9237 119.7058 120.1335 120.1601 109.8298 108.4042 100.5686 112.8279 113.3962 111.0249 111.5132 111.6704 111.375 107.6545 107.3459 107.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 11 11 6 6 12 12 -1 -2 178.7805 estimate D2E/DX2|estimate D2E/DX2 179.9092 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 17 17 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 4 4 11 11 21 21 5 5 13 13 5 5 12 12 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 31 1 1 1 33 33 33 34 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 6 18 33 34 9 19 20 9 19 20 9 19 20 10 11 21 10 11 21 10 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 1 2 1 2 1 2 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 35 36 37 35 36 37 35 36 37 -3.0413 177.8068 -75.9651 47.7207 164.2541 58.0662 -178.9338 -65.9476 -60.9961 62.0039 174.9901 178.0204 -58.9795 54.0067 -174.7834 62.2182 -56.6644 -54.0479 -177.0463 64.0711 66.0803 -56.9181 -175.8007 -53.8472 -172.79 65.9818 -173.465 67.5922 -53.636 66.3794 -52.5634 -173.7916 -54.6639 -174.2004 66.2405 64.7328 -54.8037 -174.3628 -176.2205 64.243 -55.3161 -95.0789 86.0947 142.6289 -36.1975 28.6284 -150.198 126.9019 -52.17 -108.4906 72.4374 9.0073 -170.0647 -179.5383 -0.2008 -0.6988 178.6387 179.5567 -0.1526 0.7211 -178.9882 0.1845 -179.9995 -179.1568 0.6592 -0.2294 179.9481 179.4809 -0.3416 0.3128 -179.9739 -179.5029 0.2105 -0.2904 179.9963 179.5319 -0.1814 -171.0979 -50.6068 69.007 67.8423 -171.6666 -52.0529 -59.4771 61.014 -179.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9808 LenP2D= 31953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.60D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00300 0.00325 0.00363 0.00435 0.00690 0.00733 0.00793 0.01530 0.02040 0.02068 0.02077 0.02087 0.02104 0.02112 0.02115 0.02118 0.02120 0.03901 0.04262 0.04796 0.04975 0.05005 0.05131 0.05306 0.05360 0.05441 0.05459 0.05593 0.05641 0.05647 0.05721 0.05759 0.05842 0.06928 0.07847 0.09727 0.10042 0.11619 0.13258 0.13745 0.14767 0.15158 0.15744 0.15845 0.15964 0.15996 0.15998 0.15999 0.16000 0.16003 0.16005 0.16017 0.16040 0.16069 0.16157 0.16185 0.17813 0.20940 0.21996 0.22021 0.22585 0.23215 0.23518 0.24089 0.24310 0.25243 0.25979 0.27123 0.27962 0.28968 0.29316 0.30146 0.30938 0.31370 0.32425 0.32517 0.32633 0.33058 0.33238 0.33525 0.33617 0.33892 0.34030 0.34050 0.34105 0.34115 0.34255 0.34347 0.34885 0.34899 0.34972 0.35020 0.35124 0.36291 0.37579 0.41603 0.41642 0.45191 0.45800 0.45980 0.47636 0.50104 0.92713 1.24827 RFO step: Lambda=-1.95515109D-08. 1 2 0.00087937 0.00000066 0.00000048 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63020 2.83785 2.36194 2.25453 2.97790 3.00470 2.92839 2.92863 2.87758 2.09297 2.09175 2.90917 2.78634 2.09062 2.08901 2.08844 2.08593 2.08847 2.08440 2.08942 2.68523 2.68412 2.67096 2.07386 2.66967 2.07292 2.67160 2.07080 2.67277 2.07107 2.07058 2.89197 2.08665 2.08110 2.08953 2.08509 2.08375 2.03274 1.89732 1.93660 1.88455 1.88993 1.93770 1.91803 2.03742 1.84858 1.87858 1.91556 1.91314 1.86210 1.96174 1.95515 1.87582 1.91786 1.86721 1.88167 1.91444 1.93909 1.95610 1.87415 1.88742 1.89005 1.94456 1.94524 1.91307 1.88164 1.88490 1.89261 2.10767 2.11376 2.06168 2.16570 1.90971 2.20759 2.11204 2.08421 2.08674 2.11319 2.08294 2.08699 2.09751 2.09005 2.09559 2.09691 2.09175 2.09449 2.08493 2.09901 2.09919 1.92861 1.89162 1.80304 1.94601 1.96100 1.92745 1.91156 1.93675 1.93616 1.88867 1.88717 1.90224 3.11411 3.14392 -0.02076 3.13980 -1.48594 0.65119 2.69622 1.03524 -3.11008 -1.12337 -1.04127 1.09660 3.08331 3.13896 -1.00636 0.98035 -3.02350 1.09021 -0.97359 -0.91794 -3.08742 1.13196 1.18913 -0.98035 -3.04415 -0.96276 -3.03213 1.13393 -3.04371 1.17011 -0.94701 1.12023 -0.94914 -3.06626 -0.98857 -3.09122 1.09667 1.08967 -1.01298 -3.10827 -3.10312 1.07742 -1.01787 -1.63898 1.51606 2.54154 -0.58661 0.50181 -2.62634 1.92222 -1.19984 -2.17101 0.99011 -0.13280 3.02833 3.13941 -0.02358 -0.01524 3.10496 -3.13988 0.01388 0.01481 -3.11461 0.00477 3.13720 -3.11540 0.01702 -0.00391 -3.13699 3.12549 -0.00760 0.00650 3.13651 -3.12590 0.00411 -0.00693 -3.13694 3.12614 -0.00386 -3.06160 -0.97755 1.13976 1.11663 -3.08250 -0.96520 -1.05793 1.02612 -3.13976 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00003 -0.00004 -0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00014 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00002 0.00004 -0.00003 0.00004 -0.00005 0.00005 -0.00003 0.00005 -0.00006 -0.00005 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00005 -0.00004 0.00001 -0.00006 0.00005 -0.00006 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00011 0.00001 0.00001 0.00001 -0.00007 -0.00008 0.00006 -0.00006 -0.00019 -0.00011 0.00030 0.00032 0.00029 0.00028 0.00023 0.00019 0.00031 0.00026 0.00022 0.00027 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0.00000 -0.00004 -0.00007 -0.00006 -0.00007 -0.00006 0.00008 0.00035 0.00033 0.00036 0.00004 0.00005 -0.00003 0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00008 0.00015 0.00023 0.00019 0.00015 0.00023 0.00019 0.00014 0.00022 0.00018 0.00011 0.00008 0.00013 0.00009 0.00006 0.00010 0.00016 0.00013 0.00017 0.00024 0.00030 0.00031 0.00026 0.00031 0.00033 0.00022 0.00028 0.00029 -0.00011 -0.00016 -0.00012 -0.00016 -0.00004 -0.00009 0.00125 0.00140 0.00118 0.00132 0.00118 0.00133 0.00001 0.00002 0.00005 0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00015 0.00021 0.00011 0.00015 0.00022 0.00012 0.00018 0.00025 0.00014 2.63020 2.83784 2.36191 2.25454 2.97788 3.00459 2.92836 2.92864 2.87761 2.09298 2.09176 2.90926 2.78636 2.09059 2.08902 2.08846 2.08597 2.08851 2.08443 2.08944 2.68526 2.68416 2.67100 2.07386 2.66972 2.07293 2.67164 2.07081 2.67279 2.07108 2.07059 2.89194 2.08666 2.08109 2.08953 2.08512 2.08378 2.03282 1.89734 1.93659 1.88458 1.88993 1.93763 1.91806 2.03746 1.84857 1.87860 1.91556 1.91317 1.86202 1.96178 1.95510 1.87587 1.91780 1.86720 1.88170 1.91447 1.93912 1.95611 1.87415 1.88742 1.89000 1.94457 1.94527 1.91312 1.88158 1.88492 1.89255 2.10769 2.11373 2.06169 2.16574 1.90965 2.20761 2.11203 2.08421 2.08674 2.11318 2.08295 2.08699 2.09751 2.09005 2.09558 2.09691 2.09175 2.09449 2.08492 2.09901 2.09919 1.92860 1.89162 1.80309 1.94600 1.96097 1.92746 1.91168 1.93673 1.93617 1.88867 1.88713 1.90217 3.11405 3.14385 -0.02082 3.13988 -1.48559 0.65152 2.69658 1.03528 -3.11003 -1.12340 -1.04123 1.09665 3.08327 3.13896 -1.00635 0.98027 -3.02335 1.09044 -0.97340 -0.91779 -3.08719 1.13215 1.18926 -0.98013 -3.04398 -0.96265 -3.03205 1.13406 -3.04362 1.17017 -0.94691 1.12039 -0.94901 -3.06609 -0.98833 -3.09092 1.09699 1.08993 -1.01266 -3.10794 -3.10290 1.07769 -1.01758 -1.63909 1.51590 2.54142 -0.58677 0.50177 -2.62642 1.92347 -1.19844 -2.16984 0.99144 -0.13162 3.02966 3.13942 -0.02356 -0.01518 3.10502 -3.13988 0.01388 0.01477 -3.11465 0.00475 3.13716 -3.11543 0.01698 -0.00391 -3.13697 3.12549 -0.00758 0.00647 3.13650 -3.12591 0.00412 -0.00689 -3.13692 3.12616 -0.00387 -3.06145 -0.97734 1.13987 1.11678 -3.08229 -0.96508 -1.05775 1.02637 -3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004534 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.554477e-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 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 10 17 10 11 5 6 7 8 9 19 20 10 11 21 22 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 32 18 33 34 35 36 37 1.3918 1.5017 1.2499 1.193 1.5758 1.59 1.5496 1.5498 1.5228 1.1075 1.1069 1.5395 1.4745 1.1063 1.1055 1.1052 1.1038 1.1052 1.103 1.1057 1.421 1.4204 1.4134 1.0974 1.4127 1.0969 1.4138 1.0958 1.4144 1.096 1.0957 1.5304 1.1042 1.1013 1.1057 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 5 5 5 6 6 7 4 4 4 9 9 19 4 4 4 10 10 11 4 4 4 22 22 23 4 4 4 25 25 26 5 5 12 1 1 2 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 33 17 17 17 35 35 36 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 6 7 8 7 8 8 9 19 20 19 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 13 13 2 6 6 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 18 33 34 33 34 34 35 36 37 36 37 37 116.4672 108.7082 110.9589 107.9765 108.2852 111.022 109.8951 116.7355 105.916 107.6349 109.7535 109.615 106.6905 112.3997 112.0216 107.4767 109.8851 106.9832 107.8116 109.6891 111.1019 112.0762 107.3811 108.1413 108.2921 111.4151 111.4538 109.6106 107.8102 107.997 108.4387 120.7607 121.1093 118.1257 124.0856 109.4186 126.4858 121.0108 119.4164 119.5615 121.0766 119.3438 119.576 120.1783 119.751 120.0685 120.1443 119.8484 120.0055 119.4575 120.2644 120.2748 110.5015 108.3816 103.3065 111.4983 112.3569 110.4348 109.5243 110.9678 110.9339 108.2127 108.1267 108.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 11 6 12 -1 178.4252 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 17 17 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 19 19 20 20 4 4 11 11 21 21 5 5 13 13 5 5 12 12 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 31 1 1 1 33 33 33 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 10 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 6 18 33 34 9 19 20 9 19 20 9 19 20 10 11 21 10 11 21 10 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 12 13 12 13 1 2 1 2 1 2 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 35 36 37 35 36 37 35 36 -1.1892 179.8974 -85.1382 37.3104 154.4818 59.3151 -178.1945 -64.3644 -59.6602 62.8303 176.6604 179.8493 -57.6603 56.1698 -173.2337 62.4644 -55.7828 -52.5943 -176.8962 64.8566 68.1319 -56.17 -174.4172 -55.1621 -173.7282 64.9695 -174.3916 67.0423 -54.2599 64.1846 -54.3815 -175.6838 -56.6409 -177.1139 62.8347 62.4338 -58.0392 -178.0906 -177.7955 61.7315 -58.3199 -93.9068 86.8636 145.6195 -33.6102 28.7515 -150.4781 110.1349 -68.7459 -124.3899 56.7294 -7.6088 173.5105 179.8748 -1.3507 -0.8731 177.9014 -179.902 0.7952 0.8486 -178.4542 0.2735 179.7481 -178.4992 0.9754 -0.2239 -179.7365 179.0773 -0.4352 0.3722 179.7086 -179.1007 0.2356 -0.3969 -179.7332 179.1149 -0.2214 -175.4168 -56.0093 65.3034 63.9781 -176.6144 -55.3018 -60.6149 58.7926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265326 0.000000 4.203361 3.956900 0.000000 3.530780 3.102450 3.519160 0.000000 4.697233 4.584152 3.744988 1.552950 0.000000 2.332228 2.477671 2.609335 1.576158 2.549215 0.000000 3.558152 3.391109 4.922123 1.533970 2.542418 2.519191 0.000000 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85928 0.95109 0.88232 1.16555 1.04048 1.23181 0.36000 0.18285 0.44455 1.13244 0.85919 0.97387 0.83220 1.12282 1.25336 1.03896 0.23848 0.39850 0.33462 1.16034 0.82964 0.94598 0.73078 0.82660 0.95185 0.97068 0.20321 0.18352 0.17455 1.17441 0.81398 0.73014 0.48776 0.86051 0.87361 0.82319 0.00479 -0.05057 -0.03022 1.17424 0.81405 0.71738 0.72764 0.86470 0.89198 0.92959 0.07918 0.15441 0.29248 1.17423 0.81389 0.72208 0.66517 0.89329 0.90380 0.87403 0.06066 0.07874 0.03563 1.17419 0.81422 0.72244 0.72590 0.93443 0.90301 0.89585 0.23839 0.19335 0.18688 1.17418 0.81422 0.72037 0.72480 0.92414 0.88984 0.92151 0.21620 0.17481 0.21440 1.17436 0.81391 0.75539 0.37331 0.83617 0.84061 0.92411 0.05235 -0.00236 -0.26002 1.17453 0.81379 0.80140 0.25508 0.90505 0.81327 0.76047 0.06797 0.07593 0.14346 1.17456 0.81359 0.77941 0.32880 0.79840 0.86925 0.88616 0.23270 0.17489 0.17899 1.17435 0.81398 0.75214 0.54752 0.84634 0.85907 0.92817 0.18449 0.19740 0.12075 1.17436 0.81400 0.75228 0.53581 0.84213 0.85046 0.93968 0.13602 0.14014 0.21961 1.17439 0.81410 0.75548 0.51668 0.83298 0.84291 0.94536 0.11230 0.10357 0.15012 1.17438 0.81410 0.75511 0.51675 0.84019 0.85110 0.93091 0.16786 0.17871 0.02020 1.17438 0.81414 0.75491 0.52445 0.84619 0.85570 0.92067 0.19161 0.17550 -0.01543 1.17442 0.81419 0.75341 0.59148 0.77954 0.84989 0.95939 0.07296 0.13491 0.12839 1.17419 0.81439 0.72746 0.67272 0.90588 0.93671 0.89553 0.17716 0.22332 0.15642 0.51066 0.26552 0.51109 0.24763 0.48901 0.19353 0.51377 0.26651 0.51475 0.24340 0.51451 0.23630 0.51411 0.24754 0.50702 0.21653 0.51437 0.27303 0.51879 0.21454 0.52097 0.23680 0.51908 0.24813 0.51969 0.25045 0.51947 0.24649 0.51189 0.26183 0.51445 0.26233 0.51013 0.26386 0.50959 0.25566 0.50854 0.23228 0.7708 3.7279 2.1915 4.3925 -105.4175 -106.0547 -106.6228 -7.2491 1.2468 -7.1223 0.6142 -0.0231 -0.5911 -7.2491 1.2468 -7.1223 -2.2057 -35.4294 -17.0756 -6.4634 42.1672 -29.3693 23.0693 -4.0397 2.6090 9.1863 -4252.7548 -1369.1828 -1126.3514 100.5023 -54.3974 39.8985 57.1956 -130.7287 53.1115 -818.3615 -858.7616 -450.5261 8.1741 -43.1007 25.6494 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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334384 0.000000 4.502733 3.856709 0.000000 3.466253 3.231682 3.577179 0.000000 4.673614 4.697899 3.793260 1.575836 0.000000 2.394148 2.494090 2.667267 1.590019 2.572696 0.000000 3.350859 3.616366 4.998824 1.549635 2.575191 2.544729 0.000000 4.358589 3.204297 3.762536 1.549765 2.528335 2.588020 2.537252 0.000000 4.819003 5.507335 4.434433 2.638383 1.522751 3.115276 3.143353 3.941452 0.000000 1.391844 1.249887 3.516665 2.600703 3.958092 1.539468 2.955886 3.170456 4.506707 0.000000 3.459820 3.025785 1.193048 2.541721 3.037017 1.474470 3.868074 3.007162 3.682325 2.467422 0.000000 5.005258 5.882562 4.104158 3.529608 2.559539 3.393469 4.239254 4.817647 1.420961 4.806277 3.581196 0.000000 5.396269 6.353287 5.814580 3.473725 2.563443 4.144719 3.354323 4.788494 1.420377 5.324235 4.974437 2.437105 0.000000 5.702530 6.960984 5.283081 4.777818 3.863019 4.535789 5.216546 6.157100 2.467045 5.796329 4.798967 1.413410 2.819090 0.000000 6.049659 7.363937 6.701625 4.736448 3.865368 5.123395 4.525223 6.133964 2.466745 6.233559 5.914012 2.819845 1.412729 2.442501 0.000000 6.189486 7.636545 6.481539 5.279191 4.378929 5.289997 5.339178 6.722559 2.856182 6.443157 5.844767 2.450591 2.450116 1.413752 1.414367 0.000000 1.501727 2.778976 5.681457 4.766673 6.093794 3.799870 4.441271 5.422819 6.284712 2.460798 4.738719 6.487915 6.754330 7.103913 7.348866 7.512123 0.000000 2.491383 3.342932 5.764386 5.767309 7.022084 4.519878 5.738215 6.331087 7.196601 3.220180 5.063265 7.146237 7.832820 7.715592 8.357192 8.302109 1.530363 0.000000 5.485044 5.352802 4.718257 2.160360 1.107550 3.509834 2.782914 2.680884 2.164588 4.745864 4.016579 3.400422 2.715858 4.583276 4.099650 4.867596 6.829897 7.870472 0.000000 5.142176 4.887107 3.123779 2.182973 1.106906 2.805040 3.511889 2.695164 2.162332 4.262115 2.687382 2.686238 3.417643 4.077906 4.593547 4.862004 6.571280 7.311707 1.776542 0.000000 2.344472 3.321531 3.177007 2.192858 2.731980 1.106308 2.785636 3.519418 2.680263 2.142152 2.096645 2.724432 3.605887 3.654567 4.353143 4.376021 3.844428 4.564478 3.744467 3.099436 0.000000 4.439249 4.535463 5.762728 2.185797 2.770901 3.514438 1.105455 2.808168 3.403535 4.010539 4.706125 4.703346 3.335590 5.655673 4.578862 5.608600 5.452481 6.795041 2.523963 3.764587 3.761193 0.000000 3.022071 3.056339 5.330544 2.203610 3.542745 2.848305 1.105154 2.749868 4.190936 2.656064 4.189297 5.177037 4.417153 6.138124 5.510909 6.285015 3.807655 5.174500 3.756803 4.357379 3.253929 1.781376 0.000000 3.155506 4.112666 5.318070 2.214853 2.886129 2.754937 1.103828 3.514579 2.882322 3.195387 4.159637 3.857344 2.840560 4.591615 3.776139 4.560603 4.289572 5.603532 3.242906 3.887918 2.544754 1.788948 1.790409 0.000000 4.904686 3.573447 3.133231 2.207693 2.749740 2.866524 3.511635 1.105171 4.201154 3.612244 2.706707 4.855460 5.260540 6.256646 6.576302 7.004758 6.009932 6.709400 3.002464 2.448081 3.830006 3.808042 3.790135 4.385054 0.000000 4.066222 2.493126 4.101178 2.206547 3.510782 2.830563 2.813057 1.103015 4.812233 2.834395 3.326333 5.627664 5.600509 6.923438 6.901084 7.482332 4.878102 5.763022 3.715458 3.710115 3.852132 3.213036 2.571565 3.812436 1.784308 0.000000 5.227262 4.159685 4.738257 2.185063 2.775001 3.547377 2.758199 1.105675 4.212632 4.143795 4.033683 5.293267 4.837263 6.600843 6.239920 7.007987 6.249004 7.275219 2.460262 3.063097 4.353943 2.573087 3.044035 3.798465 1.788578 1.791824 0.000000 5.014652 5.617606 3.211708 3.606271 2.761513 3.200790 4.633677 4.694356 2.180670 4.639046 2.937773 1.097437 3.433777 2.175459 3.917003 3.441267 6.490909 6.961626 3.720289 2.474292 2.717888 5.198067 5.472621 4.426598 4.508113 5.473621 5.308961 0.000000 5.683592 6.460273 6.365322 3.503340 2.766657 4.504123 3.073851 4.637372 2.178950 5.549238 5.461978 3.433029 1.096944 3.915903 2.174596 3.440733 6.949819 8.164594 2.526266 3.752253 4.157144 2.718400 4.109983 2.721809 5.253829 5.419032 4.464338 4.343043 0.000000 6.180070 7.477166 5.463791 5.593063 4.734744 5.116832 6.141804 6.926596 3.455105 6.320954 5.159712 2.176170 3.914842 1.095818 3.437785 2.179894 7.532084 7.950410 5.526414 4.772562 4.218880 6.662555 7.004101 5.519782 6.915585 7.657260 7.459651 2.498675 5.011606 0.000000 6.742293 8.135838 7.753488 5.531004 4.739082 6.024148 5.074060 6.891012 3.455398 7.023058 6.920199 3.915747 2.176725 3.437398 1.095961 2.179888 7.939655 9.031355 4.804039 5.544735 5.268657 4.978764 6.005456 4.281463 7.425661 7.622278 6.885837 5.012821 2.499636 4.346390 0.000000 6.960694 8.567630 7.410742 6.342579 5.474628 6.272024 6.324034 7.804251 3.951882 7.348331 6.812010 3.444517 3.444131 2.181897 2.182563 1.095702 8.203036 8.936596 5.942430 5.936444 5.299250 6.589214 7.229323 5.471154 8.090250 8.539310 8.091820 4.346379 4.346116 2.515024 2.514839 0.000000 2.126094 2.464505 5.961826 4.766911 6.236266 4.054804 4.358494 5.149251 6.648286 2.583749 5.012945 7.034108 7.104459 7.784024 7.848006 8.165009 1.104208 2.190856 6.848243 6.728840 4.346940 5.272479 3.511525 4.436260 5.803607 4.430008 5.896994 7.032998 7.149344 8.300630 8.407665 8.924595 0.000000 2.056515 3.767656 6.505878 5.265020 6.495105 4.421440 4.675475 6.092677 6.485201 3.279351 5.505334 6.707665 6.743186 7.145495 7.179344 7.370821 1.101268 2.199300 7.189794 7.097655 4.245899 5.623522 4.086383 4.307994 6.775320 5.626634 6.826195 6.865406 6.918133 7.592045 7.648895 7.962406 1.811407 0.000000 3.445556 4.152991 6.818233 6.734421 8.043723 5.568597 6.576175 7.225630 8.225581 4.196746 6.137360 8.212237 8.787135 8.737342 9.281260 9.257013 2.166961 1.105732 8.849103 8.368664 5.626523 7.591145 5.903669 6.441901 7.646381 6.564060 8.126893 8.057853 9.066065 8.967338 9.892367 9.847852 2.552094 2.541378 0.000000 2.725404 4.020751 5.738821 6.031138 7.108409 4.649735 6.075326 6.783012 7.079431 3.618424 5.102294 6.833684 7.719583 7.243636 8.086891 7.862433 2.183565 1.103382 8.038461 7.364993 4.467149 7.162676 5.682178 5.782772 7.098235 6.364559 7.758167 6.640615 8.182114 7.354892 8.780779 8.406544 3.107848 2.550730 1.789619 0.000000 2.798679 2.873712 5.172797 5.630806 6.904657 4.341621 5.849194 5.981341 7.257868 3.038631 4.619516 7.188773 8.056872 7.904094 8.703006 8.633001 2.182599 1.102671 7.762384 7.049622 4.597709 6.902125 5.292397 5.889833 6.217003 5.364294 6.980620 6.855620 8.394024 8.117149 9.460752 9.342073 2.517098 3.112325 1.788071 1.795873 0.000000 0.5833159 0.2570761 0.2345470 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9766 LenP2D= 31720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.744754391851 -786.754022301215 -0.009267909364 -786.967763548146 -0.213741246931 -786.364706641215 0.603056906931 -787.074157014907 -0.709450373692 -787.126441459106 -0.052284444199 -787.127469488671 -0.001028029566 -787.127519415865 -0.000049927194 -787.127542225909 -0.000022810043 -787.127817090893 -0.000274864984 -787.127816879434 0.000000211458 -787.127817480409 -0.000000600975 -787.127817590563 -0.000000110154 -787.127817631586 -0.000000041023 -787.127817634359 -0.000000002773 -787.127817634490 -0.000000000131 -787.127817634521 -0.000000000032 -787.127817634516 0.000000000005 -787.127817635 18 7.840169489196e+02 -4.473206751722e+03 1.581856701328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03241480e-01 1.46666442e+00 8.62196660e-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 32 33 34 35 36 37 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017151652 0.007933022 -0.007456129 -0.053722513 -0.030255420 0.029912652 -0.006292916 -0.058655891 -0.063091776 -0.002588772 -0.004455406 0.000942382 0.004025798 -0.012844508 0.001436642 0.016150546 0.008647551 0.003494945 -0.000311955 0.005960404 0.002988401 -0.010951706 -0.003433390 0.003180244 -0.003140215 -0.009235812 0.002975150 0.044573152 0.024645746 -0.024837694 0.006572020 0.050677094 0.053029217 -0.001675580 -0.001661294 -0.004307050 0.000944382 0.001205890 0.003830064 0.001927237 0.001951903 -0.011470674 0.005280338 0.006632882 0.007717674 0.006371956 0.006749734 -0.003913422 0.002354800 0.010716046 0.002796467 -0.008909942 -0.005264707 -0.005661994 -0.003381765 0.002870680 0.000864382 -0.002424757 0.003272970 -0.000363008 -0.013487719 -0.011587898 0.004237054 0.002869981 -0.004011233 0.003979865 -0.005661735 0.000507189 0.000176032 0.002362099 0.003918717 -0.002264336 0.002194607 -0.004131578 -0.005133537 0.000231748 0.001102759 0.000352631 0.005319677 -0.001285785 0.005859199 -0.002355773 -0.003642838 -0.002396324 -0.000626898 -0.001478192 0.005208704 0.000858413 0.000423962 -0.004410622 0.002734777 0.002753802 0.002991484 0.003708954 0.003504456 -0.001855309 -0.002425349 0.001765812 -0.000317507 -0.007375393 0.000893644 0.001454656 -0.003387728 0.004717279 0.000808751 0.003555146 0.002109410 -0.002774704 -0.000466567 -0.001017002 0.002017488 0.063091776 0.014573973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.141749146571 -787.141781195193 -0.000032048622 -787.141780886245 0.000000308948 -787.141781345731 -0.000000459486 -787.141781419148 -0.000000073417 -787.141781427099 -0.000000007951 -787.141781427484 -0.000000000385 -787.141781427486 -0.000000000002 -787.141781427456 0.000000000030 -787.141781427 9 7.830609797577e+02 -4.430966399255e+03 1.561336228463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820632 -18.776073 -14.018714 -10.047385 -9.967333 -9.962092 -9.953769 -9.945877 -9.920231 -9.911413 -9.910614 -9.910241 -9.909408 -9.908777 -9.907891 -9.901533 -9.895009 -9.886237 -1.022494 -0.945843 -0.842397 -0.788881 -0.771594 -0.720976 -0.698456 -0.682832 -0.677586 -0.631628 -0.618364 -0.602334 -0.550074 -0.538005 -0.523163 -0.514460 -0.479553 -0.467904 -0.453574 -0.439321 -0.425039 -0.416724 -0.410658 -0.406507 -0.399376 -0.390165 -0.379641 -0.376148 -0.362055 -0.353630 -0.352821 -0.342383 -0.337088 -0.335046 -0.332623 -0.323391 -0.317070 -0.309949 -0.308336 -0.302261 -0.298314 -0.293447 -0.291706 -0.282893 -0.270633 -0.241104 -0.230454 -0.223591 -0.068007 -0.043792 -0.043402 -0.015787 -0.012766 0.037568 0.064915 0.079002 0.083782 0.087224 0.097606 0.106016 0.108564 0.110036 0.124062 0.124887 0.128282 0.132829 0.135955 0.140984 0.146843 0.148818 0.155182 0.159397 0.162175 0.166730 0.171209 0.177040 0.185058 0.188440 0.194240 0.201247 0.205397 0.218254 0.226086 0.230752 0.240971 0.250705 0.254702 0.257982 0.264853 0.268563 0.277945 0.282557 0.286542 0.293804 0.297034 0.308265 0.323476 0.324326 0.329630 0.337426 0.341817 0.347501 0.354437 0.366952 0.369519 0.375072 0.381017 0.384537 0.393192 0.395740 0.403818 0.415607 0.426526 0.430263 0.438148 0.450368 0.453002 0.471245 0.478061 0.487493 0.493014 0.515429 0.519503 0.527573 0.539706 0.557281 0.558928 0.583278 0.590201 0.610596 0.627189 0.632713 0.646141 0.664980 0.678459 0.694833 0.707150 0.726909 0.743040 0.756128 0.767128 0.788194 0.819325 0.832580 0.840743 0.864987 0.882421 0.904523 0.916855 0.920422 0.928527 0.954226 0.972645 0.976063 0.994001 1.017346 1.025537 1.045301 1.051477 1.071381 1.079019 1.082837 1.105838 1.120480 1.127213 1.151574 1.160242 1.174030 1.185903 1.199552 1.207060 1.242129 1.268026 1.321062 1.333427 1.339210 1.391889 1.409768 1.474357 1.506889 1.706603 1.744022 22.324165 22.401456 22.478025 22.528923 22.541778 22.550477 22.591831 22.605520 22.636017 22.651362 22.659839 22.664122 22.683228 22.689618 22.778394 31.497430 41.501582 41.548109 29.115541 29.116556 22.047659 15.956216 15.959562 15.955233 15.948291 15.961130 15.955534 15.955753 15.955647 15.956300 15.954739 15.955949 15.954590 15.956777 15.955707 15.955632 2.487098 2.816930 2.182687 1.445683 1.489669 1.523004 1.559446 1.519464 1.602685 1.354091 1.458722 1.622996 1.431223 1.485155 1.641602 1.357782 1.465064 1.087176 1.325336 1.142990 1.389609 1.391928 1.317973 1.633990 1.468041 1.190441 1.210308 1.199951 1.418594 1.165108 1.366403 1.195353 1.188258 1.327349 1.099520 1.309362 1.231667 1.531558 1.619490 1.567093 1.521549 1.544739 1.464497 1.504018 2.333229 2.340785 1.169773 1.214289 2.291259 1.428778 1.377680 1.777876 1.961869 2.040498 1.499035 1.282145 1.207409 1.258616 1.260067 1.267111 1.180137 1.305603 1.295367 1.233060 1.376815 1.226756 1.406863 1.186401 1.123755 0.983931 1.090720 1.345800 1.256338 1.399824 1.327045 1.151088 1.336364 1.298749 1.246184 1.510995 1.499756 1.491095 1.554803 1.380920 1.339808 1.639191 1.269191 1.525846 1.490706 1.626526 1.206477 1.474365 1.357972 1.459184 1.787940 1.603721 1.594983 1.358786 1.649798 1.563387 1.849232 1.518526 1.601887 2.030704 1.685248 1.956017 1.829457 1.866964 2.081750 1.731018 2.193428 1.677691 2.189870 1.955845 2.280257 2.422714 2.187770 2.073642 1.702208 2.227586 1.986726 1.973667 2.141132 1.948416 1.782168 2.042454 2.004258 2.069591 2.104226 2.810166 1.878672 2.493038 2.194398 2.052557 2.048132 2.123088 2.106829 2.427966 2.402161 2.670337 2.391393 2.902388 3.032932 2.728570 2.834555 3.293785 3.023835 2.933536 2.850465 2.872308 3.063873 2.986169 3.067206 2.961671 2.897657 3.035757 2.975877 2.987704 2.768779 2.660968 2.605887 2.825204 2.711496 2.805375 2.677771 2.692969 2.922031 2.781725 2.808053 2.692418 2.844289 2.804733 2.750903 2.860675 2.901316 2.880565 3.179582 3.331771 3.082724 3.035777 5.079221 5.353902 57.407769 57.408992 57.406348 57.413272 57.406073 57.406486 57.407993 57.382236 57.394890 57.395684 57.396010 57.379015 57.397603 57.393715 57.382299 80.059361 105.848161 105.840032 7.830609797577D+02 PT4574.600S 2017-12-16T07:17:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.250311 -0.184444 0.022843 0.312392 -0.645649 -0.221539 -0.788660 -0.774464 0.492169 0.189036 -0.236742 -0.424211 -0.404498 -0.247888 -0.249323 -0.242126 -0.258562 -0.683770 0.223820 0.241276 0.317457 0.219727 0.241846 0.249188 0.238351 0.276446 0.212606 0.266661 0.242237 0.232789 0.229858 0.234046 0.226281 0.223220 0.226001 0.234752 0.259185 0.00000 -9.96209 -9.95377 -9.94588 -9.92023 -9.91141 -9.91061 -9.91024 -9.90941 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85923 0.95374 0.90293 1.14805 1.01970 1.23906 0.36160 0.18243 0.46396 1.13254 0.85912 0.97755 0.85238 1.11299 1.24539 1.01743 0.24898 0.40149 0.36448 1.16044 0.82960 0.95319 0.75519 0.81784 0.95486 0.93468 0.21927 0.18964 0.19174 1.17447 0.81397 0.72990 0.50925 0.84815 0.87053 0.81034 0.01990 -0.03572 -0.00925 1.17427 0.81406 0.71818 0.72610 0.85276 0.89081 0.92939 0.07443 0.16277 0.27464 1.17426 0.81391 0.72487 0.66085 0.89254 0.89205 0.87607 0.04796 0.07388 0.04587 1.17423 0.81424 0.72220 0.72849 0.92711 0.89418 0.89315 0.23046 0.17844 0.19126 1.17423 0.81424 0.72120 0.72403 0.92008 0.88311 0.91242 0.20881 0.17182 0.20074 1.17441 0.81396 0.75429 0.39868 0.82832 0.83515 0.91349 0.05841 -0.00620 -0.25632 1.17464 0.81381 0.80139 0.28669 0.89735 0.80178 0.73127 0.06207 0.05796 0.17502 1.17464 0.81366 0.78295 0.36431 0.78153 0.86740 0.85681 0.23613 0.16009 0.18134 1.17439 0.81402 0.75174 0.56326 0.83725 0.85679 0.91858 0.18850 0.20057 0.10902 1.17439 0.81403 0.75189 0.55412 0.83435 0.84425 0.93265 0.14331 0.13720 0.21256 1.17442 0.81413 0.75529 0.52782 0.82518 0.83889 0.93886 0.11911 0.09933 0.14852 1.17442 0.81413 0.75500 0.52705 0.83329 0.84847 0.92184 0.16926 0.18073 0.01785 1.17442 0.81417 0.75495 0.53685 0.83883 0.85115 0.91252 0.19298 0.17004 -0.00767 1.17445 0.81418 0.75190 0.60856 0.75827 0.87169 0.94109 0.08585 0.14126 0.11467 1.17422 0.81440 0.72766 0.67748 0.90942 0.93941 0.87176 0.18587 0.23143 0.13030 0.51171 0.27025 0.51203 0.24699 0.50150 0.18371 0.51026 0.27700 0.51196 0.25591 0.51078 0.24125 0.50992 0.25350 0.50798 0.23131 0.51018 0.28463 0.51527 0.22770 0.51694 0.25165 0.51583 0.25506 0.51619 0.25770 0.51578 0.25407 0.51042 0.25490 0.51561 0.25654 0.50654 0.27320 0.50822 0.26055 0.50794 0.23775 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 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263130 -0.212355 -0.006443 0.268442 -0.617418 -0.202264 -0.753746 -0.730692 0.485799 0.197999 -0.218856 -0.414132 -0.398736 -0.241552 -0.242050 -0.238246 -0.261898 -0.661960 0.218043 0.240979 0.314797 0.212739 0.232126 0.247964 0.236578 0.260709 0.205187 0.257030 0.231404 0.229105 0.226111 0.230153 0.234671 0.227850 0.220260 0.231228 0.254304 0.00000 3.32668726e-01 1.68688932e+00 9.62786207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8456 4.2876 2.4472 5.0087 -106.0626 -107.9514 -105.3611 -9.1258 -0.4686 -7.5701 0.3958 -1.4931 1.0973 -9.1258 -0.4686 -7.5701 1.8255 -15.2212 -15.1726 -5.5259 57.2112 -23.2738 21.0751 0.1730 8.2688 8.6475 -4366.2561 -1512.7251 -1123.5672 58.0701 -71.7586 14.9942 40.6717 -114.1488 44.8049 -843.5874 -864.8408 -477.3976 11.5819 -40.4576 24.2701 0 -787.1417814 5.74E-9 1.038E-5 0.294251,-1.1100511,0.8158001,-6.784807,-0.348422,-5.6281727 C01 [X(C15H19N1O2)] 0.3326687 1.6868893 0.9627862 @ -0.000006685 -0.000007982 -0.000003169 0.000020805 0.000003833 0.000004829 0.000001217 -0.000001284 -0.000010008 0.000003828 0.000007747 -0.000017584 -0.000008830 0.000012544 -0.000003875 0.000027431 0.000015589 0.000020544 0.000008332 -0.000025771 -0.000006353 0.000014435 0.000014290 -0.000011795 0.000000626 -0.000012290 0.000003419 -0.000035304 -0.000003033 -0.000014654 -0.000008579 -0.000007779 0.000010189 -0.000009601 -0.000014470 -0.000011481 -0.000011945 -0.000007171 0.000019295 0.000000960 -0.000001708 -0.000010351 0.000009464 0.000007815 0.000005599 0.000013037 0.000006858 0.000000883 0.000021836 0.000015452 0.000002808 0.000003802 0.000024917 0.000031132 -0.000003874 -0.000009608 0.000000608 -0.000003409 -0.000008922 0.000002126 -0.000002965 -0.000005023 0.000008506 0.000000979 -0.000003530 0.000005248 -0.000006513 0.000008363 0.000002120 -0.000001257 0.000011212 -0.000002988 -0.000010779 -0.000009905 -0.000011388 -0.000020232 -0.000005761 0.000000264 -0.000010199 -0.000001169 0.000006448 -0.000001394 0.000000544 -0.000000119 -0.000001465 -0.000003210 0.000005622 0.000004032 -0.000001291 -0.000003680 0.000005098 -0.000000793 0.000007209 0.000006458 0.000000902 0.000001883 -0.000000444 -0.000000188 -0.000002228 -0.000004820 0.000002750 -0.000003833 -0.000001249 0.000002925 -0.000009665 0.000010406 0.000001110 -0.000007933 -0.000003203 -0.000005964 -0.000007626 226.16599999999988 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000236365 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14786.inp" -scrdir="/scratch/" chk=000236365-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236365 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000265 0.000056 0.070009 0.023786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.840123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.4273886599 218 508 218 66 66 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 37 37 37 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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334385 0.000000 4.502733 3.856709 0.000000 3.466253 3.231682 3.577179 0.000000 4.673614 4.697899 3.793260 1.575836 0.000000 2.394149 2.494091 2.667266 1.590020 2.572695 0.000000 3.350860 3.616367 4.998824 1.549636 2.575191 2.544730 0.000000 4.358590 3.204298 3.762536 1.549765 2.528335 2.588021 2.537253 0.000000 4.819003 5.507335 4.434432 2.638384 1.522751 3.115275 3.143353 3.941451 0.000000 1.391844 1.249888 3.516665 2.600704 3.958093 1.539469 2.955886 3.170457 4.506706 0.000000 3.459819 3.025785 1.193048 2.541721 3.037017 1.474469 3.868074 3.007162 3.682325 2.467422 0.000000 5.005258 5.882563 4.104158 3.529609 2.559539 3.393469 4.239255 4.817647 1.420961 4.806277 3.581196 0.000000 5.396269 6.353287 5.814580 3.473726 2.563443 4.144719 3.354323 4.788495 1.420377 5.324235 4.974438 2.437105 0.000000 5.702529 6.960984 5.283081 4.777818 3.863019 4.535788 5.216546 6.157100 2.467045 5.796328 4.798966 1.413409 2.819089 0.000000 6.049659 7.363938 6.701625 4.736449 3.865368 5.123395 4.525224 6.133964 2.466745 6.233559 5.914012 2.819845 1.412730 2.442501 0.000000 6.189486 7.636545 6.481539 5.279192 4.378929 5.289997 5.339178 6.722559 2.856182 6.443157 5.844768 2.450592 2.450116 1.413753 1.414367 0.000000 1.501726 2.778976 5.681457 4.766672 6.093794 3.799870 4.441271 5.422819 6.284712 2.460797 4.738718 6.487915 6.754329 7.103912 7.348866 7.512123 0.000000 2.491383 3.342933 5.764386 5.767310 7.022084 4.519878 5.738215 6.331088 7.196601 3.220179 5.063265 7.146237 7.832820 7.715592 8.357192 8.302109 1.530363 0.000000 5.485044 5.352802 4.718256 2.160360 1.107550 3.509834 2.782914 2.680884 2.164588 4.745864 4.016579 3.400423 2.715858 4.583276 4.099650 4.867597 6.829897 7.870471 0.000000 5.142177 4.887108 3.123779 2.182974 1.106906 2.805040 3.511890 2.695164 2.162332 4.262115 2.687383 2.686238 3.417643 4.077906 4.593547 4.862004 6.571280 7.311707 1.776541 0.000000 2.344472 3.321530 3.177006 2.192858 2.731980 1.106307 2.785636 3.519418 2.680263 2.142152 2.096644 2.724432 3.605887 3.654567 4.353143 4.376022 3.844428 4.564478 3.744466 3.099436 0.000000 4.439249 4.535463 5.762727 2.185796 2.770901 3.514438 1.105454 2.808168 3.403535 4.010539 4.706125 4.703347 3.335590 5.655672 4.578862 5.608600 5.452481 6.795040 2.523963 3.764586 3.761192 0.000000 3.022072 3.056339 5.330544 2.203609 3.542745 2.848305 1.105155 2.749868 4.190936 2.656064 4.189297 5.177038 4.417153 6.138124 5.510910 6.285015 3.807654 5.174500 3.756803 4.357379 3.253928 1.781376 0.000000 3.155506 4.112667 5.318069 2.214854 2.886130 2.754938 1.103828 3.514580 2.882321 3.195387 4.159636 3.857344 2.840559 4.591614 3.776139 4.560603 4.289572 5.603531 3.242906 3.887918 2.544753 1.788948 1.790409 0.000000 4.904686 3.573447 3.133231 2.207692 2.749740 2.866523 3.511636 1.105171 4.201154 3.612244 2.706707 4.855460 5.260541 6.256646 6.576303 7.004759 6.009931 6.709400 3.002464 2.448082 3.830006 3.808041 3.790134 4.385054 0.000000 4.066223 2.493126 4.101178 2.206547 3.510783 2.830563 2.813057 1.103015 4.812233 2.834395 3.326333 5.627665 5.600510 6.923438 6.901084 7.482332 4.878102 5.763023 3.715457 3.710115 3.852131 3.213036 2.571564 3.812437 1.784307 0.000000 5.227263 4.159685 4.738257 2.185063 2.775001 3.547377 2.758199 1.105674 4.212632 4.143796 4.033683 5.293267 4.837263 6.600843 6.239920 7.007987 6.249004 7.275220 2.460262 3.063097 4.353943 2.573087 3.044036 3.798466 1.788577 1.791825 0.000000 5.014653 5.617606 3.211708 3.606272 2.761513 3.200790 4.633677 4.694356 2.180669 4.639046 2.937773 1.097437 3.433777 2.175459 3.917003 3.441268 6.490909 6.961626 3.720288 2.474291 2.717888 5.198067 5.472621 4.426598 4.508113 5.473621 5.308960 0.000000 5.683592 6.460273 6.365321 3.503340 2.766657 4.504123 3.073851 4.637371 2.178950 5.549238 5.461978 3.433029 1.096944 3.915902 2.174597 3.440733 6.949819 8.164593 2.526266 3.752253 4.157144 2.718401 4.109984 2.721809 5.253829 5.419032 4.464337 4.343042 0.000000 6.180069 7.477166 5.463791 5.593063 4.734744 5.116831 6.141804 6.926596 3.455105 6.320954 5.159712 2.176170 3.914842 1.095818 3.437785 2.179894 7.532084 7.950410 5.526415 4.772561 4.218881 6.662555 7.004101 5.519781 6.915585 7.657260 7.459651 2.498675 5.011606 0.000000 6.742293 8.135838 7.753487 5.531004 4.739082 6.024147 5.074060 6.891012 3.455397 7.023058 6.920199 3.915747 2.176724 3.437397 1.095960 2.179888 7.939655 9.031354 4.804039 5.544734 5.268657 4.978764 6.005456 4.281463 7.425661 7.622278 6.885836 5.012821 2.499636 4.346390 0.000000 6.960694 8.567630 7.410742 6.342579 5.474628 6.272024 6.324034 7.804251 3.951882 7.348331 6.812011 3.444517 3.444131 2.181897 2.182563 1.095702 8.203036 8.936596 5.942431 5.936444 5.299251 6.589214 7.229324 5.471154 8.090250 8.539310 8.091820 4.346379 4.346116 2.515023 2.514839 0.000000 2.126095 2.464505 5.961826 4.766911 6.236266 4.054805 4.358494 5.149251 6.648286 2.583749 5.012944 7.034109 7.104460 7.784024 7.848007 8.165010 1.104207 2.190856 6.848243 6.728840 4.346940 5.272479 3.511525 4.436260 5.803606 4.430008 5.896995 7.032998 7.149345 8.300630 8.407665 8.924596 0.000000 2.056515 3.767656 6.505879 5.265020 6.495106 4.421441 4.675476 6.092677 6.485201 3.279351 5.505334 6.707666 6.743186 7.145495 7.179345 7.370822 1.101269 2.199300 7.189795 7.097656 4.245899 5.623522 4.086382 4.307994 6.775319 5.626635 6.826195 6.865407 6.918133 7.592045 7.648895 7.962406 1.811408 0.000000 3.445555 4.152990 6.818232 6.734421 8.043722 5.568597 6.576175 7.225631 8.225581 4.196746 6.137359 8.212237 8.787134 8.737342 9.281260 9.257013 2.166961 1.105732 8.849102 8.368664 5.626522 7.591144 5.903669 6.441900 7.646381 6.564060 8.126893 8.057853 9.066065 8.967337 9.892366 9.847853 2.552093 2.541377 0.000000 2.725403 4.020751 5.738820 6.031137 7.108409 4.649735 6.075326 6.783012 7.079431 3.618423 5.102293 6.833683 7.719582 7.243635 8.086891 7.862433 2.183565 1.103382 8.038461 7.364993 4.467149 7.162675 5.682178 5.782772 7.098234 6.364559 7.758167 6.640615 8.182114 7.354892 8.780779 8.406544 3.107848 2.550730 1.789619 0.000000 2.798679 2.873712 5.172798 5.630806 6.904657 4.341622 5.849194 5.981342 7.257868 3.038631 4.619516 7.188774 8.056872 7.904093 8.703006 8.633001 2.182599 1.102671 7.762384 7.049623 4.597709 6.902124 5.292396 5.889833 6.217003 5.364294 6.980621 6.855620 8.394024 8.117148 9.460752 9.342073 2.517098 3.112326 1.788070 1.795872 0.000000 C15H19NO2 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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,7,8,17,16,14,15,12,13,5,11,9,6,10,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.3,14.3,16.1,17.1/rA:37OO1N1CCCCCC3C3C2C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s2s6;s3s6;s9;s9;s12;s13;s14s15;s1;s17;s5;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5833159 0.2570761 0.2345470 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= 10731 NPrTT= 54391 LenC2= 9766 LenP2D= 31720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.768859189650 -786.715883939606 0.052975250044 -786.943653241571 -0.227769301966 -786.465284111875 0.478369129697 -787.110524719584 -0.645240607709 -787.139141502535 -0.028616782951 -787.141469988706 -0.002328486171 -787.141667468536 -0.000197479830 -787.141689405360 -0.000021936824 -787.141692268199 -0.000002862838 -787.141744151112 -0.000051882914 -787.141744335180 -0.000000184068 -787.141744416867 -0.000000081686 -787.141744547728 -0.000000130862 -787.141744568102 -0.000000020374 -787.141744568753 -0.000000000651 -787.141744568892 -0.000000000139 -787.141744568898 -0.000000000005 -787.141744568926 -0.000000000028 -787.141744569 19 7.830611089036e+02 -4.430966404294e+03 1.561336162162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186745. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.57D+02 7.36D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 9.85D+01 3.15D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.72D-01 5.50D-02. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.46D-04 9.43D-04. 62 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.52D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 3.12D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 8.78D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.535 -20.219 164.163 -4.131 0.859 163.141 255.991 -62.592 299.636 -14.990 8.970 323.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2950.500S 2017-12-16T07:29:36.000+01:00 -18.82062 -18.77606 -14.01871 -10.04738 -9.96733 -9.96210 -9.95376 -9.94589 -9.92023 -9.91142 -9.91062 -9.91025 -9.90941 -9.90877 -9.90790 -9.90153 -9.89501 -9.88623 -1.02249 -0.94584 -0.84239 -0.78888 -0.77160 -0.72097 -0.69846 -0.68283 -0.67759 -0.63163 -0.61836 -0.60233 -0.55008 -0.53801 -0.52316 -0.51446 -0.47955 -0.46791 -0.45358 -0.43932 -0.42504 -0.41672 -0.41066 -0.40651 -0.39937 -0.39016 -0.37964 -0.37615 -0.36205 -0.35363 -0.35282 -0.34238 -0.33709 -0.33505 -0.33263 -0.32339 -0.31708 -0.30995 -0.30834 -0.30226 -0.29831 -0.29345 -0.29171 -0.28289 -0.27063 -0.24110 -0.23045 -0.22359 -0.06800 -0.04380 -0.04340 -0.01578 -0.01276 0.03758 0.06492 0.07901 0.08376 0.08725 0.09760 0.10601 0.10857 0.11004 0.12406 0.12489 0.12829 0.13283 0.13595 0.14099 0.14684 0.14883 0.15520 0.15940 0.16217 0.16674 0.17124 0.17705 0.18507 0.18845 0.19428 0.20124 0.20540 0.21825 0.22610 0.23077 0.24096 0.25072 0.25470 0.25801 0.26487 0.26857 0.27794 0.28251 0.28650 0.29379 0.29703 0.30828 0.32349 0.32435 0.32963 0.33743 0.34181 0.34750 0.35444 0.36695 0.36953 0.37506 0.38103 0.38450 0.39315 0.39563 0.40381 0.41559 0.42651 0.43026 0.43817 0.45035 0.45301 0.47124 0.47806 0.48750 0.49301 0.51543 0.51950 0.52758 0.53972 0.55730 0.55893 0.58332 0.59022 0.61059 0.62723 0.63274 0.64615 0.66500 0.67846 0.69486 0.70720 0.72694 0.74305 0.75616 0.76714 0.78821 0.81933 0.83259 0.84077 0.86499 0.88241 0.90453 0.91687 0.92042 0.92852 0.95424 0.97265 0.97608 0.99400 1.01734 1.02556 1.04530 1.05148 1.07138 1.07901 1.08283 1.10581 1.12049 1.12722 1.15156 1.16023 1.17404 1.18591 1.19955 1.20707 1.24212 1.26803 1.32106 1.33341 1.33920 1.39188 1.40975 1.47434 1.50688 1.70659 1.74403 22.32416 22.40146 22.47802 22.52892 22.54178 22.55047 22.59183 22.60552 22.63601 22.65136 22.65984 22.66412 22.68322 22.68962 22.77839 31.49743 41.50159 41.54812 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 32 33 34 35 36 37 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263172 -0.212352 -0.006541 0.268107 -0.617275 -0.202414 -0.753598 -0.730425 0.486089 0.198081 -0.218647 -0.414164 -0.398971 -0.241521 -0.242030 -0.238284 -0.261750 -0.662001 0.217993 0.240945 0.314786 0.212710 0.232120 0.247919 0.236529 0.260622 0.205137 0.257026 0.231446 0.229096 0.226100 0.230173 0.234625 0.227836 0.220268 0.231239 0.254301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.263172 -0.212352 -0.006541 0.268107 -0.158336 0.112372 -0.060850 -0.028137 0.486089 0.198081 -0.218647 -0.157138 -0.167526 -0.012425 -0.015931 -0.008111 0.200710 0.043806 0.00000 2.55220571e-01 -1.21551586e+00 -1.52994631e+00 1.70534786e+02 -2.02190230e+01 1.64162899e+02 -4.13103952e+00 8.59166649e-01 1.63140928e+02 -12.0904 -4.8073 -2.6773 -0.0005 0.0003 0.0003 20.1103 33.0126 35.9595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9677 32.9529 35.8986 52.7497 69.0053 92.0947 103.1665 125.3809 141.2074 167.7170 201.1305 209.6240 227.6011 257.0414 260.2092 275.1297 291.9701 333.2116 355.8689 360.5940 385.9796 405.2678 417.0249 432.3993 453.4532 499.6125 546.3739 598.7657 618.1939 674.9964 699.8745 709.1978 745.5627 779.0035 802.1656 816.0929 819.4799 852.5417 859.6138 896.4691 924.2598 929.3717 944.6324 961.9331 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