Gaussian 09 GINC-KIMIK2030 CBGUSER 000248097 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27413.inp" -scrdir="/scratch/" chk=000248097.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 000248097 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 6 9 7 4 7 22 8 23 6 7 16 17 18 19 10 11 12 20 21 13 24 14 25 26 27 28 15 29 15 30 31 1.449 1.4531 1.2167 1.4095 1.4128 1.0392 1.4485 1.0398 1.5255 1.5173 1.1121 1.1134 1.1045 1.1048 1.4106 1.4058 1.5172 1.1044 1.1036 1.3939 1.0877 1.3971 1.088 1.0959 1.0987 1.0999 1.4002 1.0898 1.3972 1.0893 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 7 3 3 8 6 6 6 7 7 16 1 1 1 5 5 18 2 2 3 4 4 10 1 1 1 12 12 20 8 8 13 8 8 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 7 22 22 8 23 23 7 16 17 16 17 17 5 18 19 18 19 19 3 5 5 10 11 11 12 20 21 20 21 21 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 114.4067 121.7537 113.19 119.7768 116.9241 109.1843 111.9641 112.257 110.191 109.9094 108.6233 109.8155 105.8358 104.3551 108.6469 109.537 111.6164 112.4609 110.0106 121.4486 124.1118 114.2344 117.3629 122.1446 120.178 103.8665 107.8268 109.6325 112.6206 112.6556 109.943 119.487 120.5117 120.0006 119.4059 120.8149 119.7792 111.5039 111.8289 110.9654 107.8992 107.8091 106.6062 120.5641 119.6184 119.8168 120.681 119.5152 119.8037 119.6799 120.0705 120.2493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 7 7 22 22 4 4 22 22 3 3 23 23 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 4 4 11 11 4 4 10 10 1 1 1 20 20 20 21 21 21 8 8 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 6 6 6 9 9 9 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 12 20 21 8 23 8 23 2 5 2 5 10 11 10 11 1 18 19 1 18 19 1 18 19 2 3 2 3 2 3 13 24 13 24 14 25 14 25 26 27 28 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -174.8997 65.9114 -54.2844 169.2524 -71.0424 48.6351 -77.5855 50.7936 76.6402 -154.9807 -13.3197 171.6817 -165.9005 19.1008 160.7909 -25.6429 33.7619 -152.6719 69.3057 -173.5381 -49.336 -169.4862 -52.3299 71.8722 -53.2276 63.9286 -171.8693 118.7886 -66.3651 -3.3154 171.5309 -118.625 56.2213 172.9083 -6.7725 -0.7906 179.5286 -172.8394 7.1233 0.5501 -179.4872 171.9501 -67.1415 51.7515 55.5607 176.4691 -64.6379 -69.492 51.4163 170.3093 0.545 -179.749 -179.7726 -0.0666 -0.0618 179.9823 179.9751 0.0192 -0.0612 179.7566 -179.7666 0.0512 -0.184 179.9985 179.7718 -0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 7503 NPrTT= 38038 LenC2= 6976 LenP2D= 23170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.02D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00229 0.00439 0.00601 0.00678 0.00905 0.01055 0.01161 0.01574 0.01755 0.02006 0.02061 0.02080 0.02104 0.02107 0.02127 0.02135 0.02144 0.03078 0.03651 0.04673 0.05302 0.05354 0.05649 0.05742 0.05824 0.06033 0.06202 0.09898 0.11178 0.11546 0.13324 0.13635 0.13661 0.14026 0.15385 0.15898 0.15973 0.15993 0.15999 0.16002 0.16007 0.16045 0.16255 0.21380 0.21955 0.22017 0.22034 0.22439 0.22912 0.23358 0.23962 0.24930 0.25508 0.26147 0.28830 0.30366 0.30910 0.32253 0.32355 0.33147 0.33204 0.33256 0.33263 0.33706 0.33848 0.34157 0.34664 0.34855 0.34973 0.35054 0.35188 0.35413 0.37876 0.39001 0.40309 0.41138 0.41312 0.41593 0.41762 0.42961 0.44759 0.45486 0.45981 0.48793 0.52807 0.79697 RFO step: Lambda=-2.34172004D-08. 1 2 0.00146376 0.00000064 0.00000094 0.00000088 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 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 2.79445 2.78897 2.40666 2.65963 2.61320 1.95245 2.67233 1.94160 2.90049 2.89838 2.08612 2.09261 2.09808 2.10064 2.69149 2.68669 2.88696 2.09946 2.10165 2.66031 2.07280 2.66898 2.06921 2.08810 2.08667 2.08505 2.67778 2.07128 2.67048 2.07205 2.06895 1.97124 2.08532 2.08626 2.07591 2.09442 1.93086 2.06029 2.02784 1.90650 1.90569 1.85646 1.89457 1.86598 1.89582 1.90436 1.91115 1.91873 1.93881 1.89474 2.12733 2.15024 2.00393 2.06590 2.13404 2.08184 1.88365 1.89945 1.91034 1.94051 1.94196 1.88749 2.09675 2.08792 2.09851 2.09198 2.09406 2.09688 1.92278 1.93668 1.92985 1.88898 1.89260 1.89174 2.10798 2.08100 2.09420 2.11170 2.07955 2.09192 2.07609 2.10287 2.10422 3.09787 1.00630 -1.06524 3.11337 -1.06200 0.99742 -2.23568 0.25824 1.19264 -2.59662 0.07537 -3.00572 2.93194 -0.14915 2.98657 -0.21227 0.53917 -2.65967 1.12529 -3.07530 -0.97774 -3.05866 -0.97607 1.12148 -1.02372 1.05887 -3.12676 2.62590 -0.57709 0.49997 -2.70301 -1.50249 1.57771 3.09053 -0.04800 0.00443 -3.13410 -3.08411 0.08198 -0.00028 -3.11737 3.11827 -1.07327 1.02648 1.03633 3.12798 -1.05546 -1.06876 1.02289 3.12264 -0.00762 3.13512 3.13090 -0.00956 -0.00077 -3.13591 3.11628 -0.01885 0.00650 -3.13830 -3.13624 0.00214 -0.00229 -3.14067 3.13280 -0.00558 0.00001 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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-0.00020 -0.00019 -0.00019 -0.00007 0.00010 -0.00001 0.00016 -0.00005 0.00012 -0.00010 -0.00004 0.00005 0.00011 0.00011 0.00007 -0.00004 -0.00008 -0.00021 -0.00019 -0.00017 -0.00019 -0.00018 -0.00015 -0.00020 -0.00019 -0.00016 -0.00004 0.00000 -0.00010 -0.00006 0.00002 -0.00001 0.00007 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00006 0.00002 0.00004 0.00004 -0.00001 -0.00015 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00006 0.00000 0.00001 0.00004 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00007 -0.00004 -0.00002 0.00004 0.00010 -0.00013 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00003 -0.00005 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 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0.00000 -0.00003 0.00006 -0.00005 -0.00003 0.00005 0.00005 -0.00013 0.00009 -0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00068 0.00076 0.00068 -0.00087 -0.00084 -0.00083 -0.00049 -0.00079 -0.00059 -0.00089 -0.00021 -0.00036 -0.00013 -0.00027 -0.00016 -0.00033 0.00022 0.00005 -0.00032 -0.00038 -0.00038 -0.00037 -0.00044 -0.00044 -0.00038 -0.00045 -0.00044 -0.00014 0.00001 -0.00003 0.00012 -0.00006 0.00009 -0.00006 -0.00018 0.00011 -0.00001 0.00010 0.00011 -0.00008 -0.00007 -0.00023 -0.00021 -0.00019 -0.00024 -0.00022 -0.00020 -0.00031 -0.00028 -0.00027 -0.00007 -0.00006 0.00005 0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 2.79449 2.78905 2.40670 2.65977 2.61321 1.95246 2.67227 1.94161 2.90049 2.89836 2.08614 2.09259 2.09807 2.10067 2.69148 2.68671 2.88695 2.09944 2.10166 2.66033 2.07279 2.66899 2.06921 2.08811 2.08666 2.08505 2.67777 2.07128 2.67048 2.07205 2.06896 1.97116 2.08533 2.08623 2.07595 2.09436 1.93071 2.06028 2.02779 1.90642 1.90576 1.85649 1.89461 1.86598 1.89581 1.90433 1.91121 1.91868 1.93879 1.89478 2.12738 2.15011 2.00402 2.06590 2.13401 2.08187 1.88363 1.89945 1.91029 1.94054 1.94197 1.88752 2.09675 2.08790 2.09853 2.09195 2.09412 2.09685 1.92280 1.93669 1.92985 1.88899 1.89256 1.89175 2.10797 2.08103 2.09418 2.11171 2.07955 2.09191 2.07611 2.10285 2.10422 3.09855 1.00706 -1.06456 3.11250 -1.06285 0.99659 -2.23617 0.25744 1.19205 -2.59752 0.07516 -3.00608 2.93181 -0.14943 2.98641 -0.21261 0.53940 -2.65962 1.12498 -3.07569 -0.97812 -3.05904 -0.97652 1.12105 -1.02410 1.05842 -3.12720 2.62575 -0.57707 0.49994 -2.70289 -1.50255 1.57781 3.09047 -0.04818 0.00454 -3.13411 -3.08402 0.08208 -0.00036 -3.11744 3.11803 -1.07348 1.02629 1.03608 3.12775 -1.05566 -1.06907 1.02260 3.12237 -0.00768 3.13506 3.13095 -0.00950 -0.00076 -3.13589 3.11629 -0.01884 0.00650 -3.13830 -3.13625 0.00213 -0.00226 -3.14065 3.13282 -0.00556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.005071 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.771747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 6 9 7 4 7 22 8 23 6 7 16 17 18 19 10 11 12 20 21 13 24 14 25 26 27 28 15 29 15 30 31 1.4788 1.4759 1.2735 1.4074 1.3828 1.0332 1.4141 1.0274 1.5349 1.5338 1.1039 1.1074 1.1103 1.1116 1.4243 1.4217 1.5277 1.111 1.1121 1.4078 1.0969 1.4124 1.095 1.105 1.1042 1.1034 1.417 1.0961 1.4132 1.0965 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 7 3 3 8 6 6 6 7 7 16 1 1 1 5 5 18 2 2 3 4 4 10 1 1 1 12 12 20 8 8 13 8 8 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 7 22 22 8 23 23 7 16 17 16 17 17 5 18 19 18 19 19 3 5 5 10 11 11 12 20 21 20 21 21 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 112.9437 119.4798 119.534 118.941 120.0012 110.6301 118.0458 116.1868 109.2344 109.1881 106.3674 108.5511 106.9126 108.6222 109.1119 109.5006 109.9351 111.0857 108.5604 121.8869 123.1998 114.8166 118.3676 122.2716 119.2807 107.9253 108.8303 109.4542 111.1831 111.2664 108.1453 120.1349 119.629 120.2358 119.8617 119.981 120.1424 110.1675 110.9637 110.5723 108.2306 108.4381 108.3885 120.7786 119.2327 119.9887 120.9914 119.1492 119.8583 118.9514 120.4854 120.563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 7 7 22 22 4 4 22 22 3 3 23 23 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 4 4 11 11 4 4 10 10 1 1 1 20 20 20 21 21 21 8 8 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 6 6 6 9 9 9 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 12 20 21 8 23 8 23 2 5 2 5 10 11 10 11 1 18 19 1 18 19 1 18 19 2 3 2 3 2 3 13 24 13 24 14 25 14 25 26 27 28 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 177.4948 57.657 -61.0339 178.3832 -60.8482 57.1482 -128.0953 14.7958 68.3332 -148.7757 4.3187 -172.2149 167.9877 -8.5458 171.1178 -12.1624 30.8924 -152.3878 64.4746 -176.2019 -56.0206 -175.2485 -55.925 64.2563 -58.655 60.6686 -179.1502 150.4529 -33.0647 28.6463 -154.8713 -86.0861 90.3964 177.0743 -2.7503 0.2539 -179.5706 -176.7067 4.697 -0.0158 -178.6121 178.6636 -61.4938 58.813 59.3772 179.2198 -60.4733 -61.2355 58.6071 178.9139 -0.4363 179.629 179.3872 -0.5475 -0.0441 -179.6743 178.5499 -1.0803 0.3723 -179.8115 -179.6936 0.1227 -0.1312 -179.9473 179.4963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085394 0.000000 2.748408 2.295660 0.000000 3.920008 2.805894 1.409455 0.000000 2.350059 2.419351 2.461250 3.787552 0.000000 1.448961 3.477404 3.057800 4.310018 1.525524 0.000000 2.932246 1.216745 1.412762 2.465421 1.517276 2.526410 0.000000 4.304040 3.383511 2.435890 1.448484 4.489858 4.649432 3.214579 0.000000 1.453148 5.306099 3.916329 4.841207 3.704670 2.439509 4.228065 4.887432 0.000000 5.713431 4.220527 3.688119 2.442530 5.748258 5.997451 4.360975 1.410555 6.242168 0.000000 3.742703 3.915390 2.886937 2.498246 4.451655 4.141818 3.525415 1.405804 3.966749 2.441224 0.000000 2.338851 5.976895 4.112137 4.764220 4.646519 3.682944 4.868050 4.823897 1.517178 6.095575 3.997005 0.000000 6.481435 5.290904 4.849356 3.722353 6.739288 6.757833 5.447456 2.422438 6.754929 1.393896 2.803397 6.591864 0.000000 4.853754 5.052200 4.279003 3.760442 5.684787 5.198716 4.811097 2.420053 4.756778 2.800843 1.397055 4.742903 2.418682 0.000000 6.128419 5.649463 5.093408 4.242631 6.719225 6.425530 5.640489 2.800318 6.127583 2.426598 2.428147 6.017187 1.400187 1.397188 0.000000 3.329765 2.555888 3.386682 4.603351 1.112066 2.176005 2.148601 5.249321 4.577299 6.402503 5.244016 5.660620 7.364403 6.392157 7.366391 0.000000 2.536201 3.124824 2.716622 4.098176 1.113423 2.173422 2.164995 5.047404 3.948807 6.319241 5.119591 4.697630 7.410413 6.429009 7.464520 1.775434 0.000000 2.083931 4.378597 4.086738 5.385223 2.188273 1.104490 3.489579 5.748423 2.736447 7.097529 5.175626 4.109829 7.824991 6.153006 7.421245 2.489737 2.559057 0.000000 2.095434 3.442577 3.333294 4.351203 2.199031 1.104833 2.740054 4.356304 2.660377 5.620562 3.665709 3.954145 6.205918 4.529487 5.749225 2.627625 3.109444 1.809888 0.000000 2.077003 6.026602 4.787069 5.833150 4.109017 2.767131 4.937335 5.960335 1.104392 7.326322 5.048390 2.193272 7.841524 5.794432 7.179057 4.847844 4.230155 2.605653 3.129246 0.000000 2.099326 5.273271 4.167738 4.933784 3.989843 2.622597 4.353280 4.678661 1.103587 5.952520 3.547290 2.193084 6.280758 4.100126 5.496542 4.750056 4.499170 3.006833 2.362389 1.808041 0.000000 2.027018 3.206174 1.039190 2.054268 2.623018 2.797663 2.129325 2.851964 3.093471 4.201580 2.926146 3.131614 5.234658 4.291158 5.278321 3.700344 2.708140 3.754255 3.211506 3.969204 3.518003 0.000000 4.725193 2.623216 2.007753 1.039846 4.119203 4.919778 2.671962 2.075115 5.767387 2.582545 3.327253 5.764401 3.963266 4.480862 4.739863 4.763825 4.400489 5.972734 4.973053 6.717664 5.857465 2.871303 0.000000 6.360256 4.366786 4.005179 2.654853 6.131761 6.611807 4.655902 2.175046 7.042066 1.087738 3.429125 6.865618 2.154609 3.888569 3.410818 6.731565 6.608835 7.714677 6.336571 8.109909 6.850733 4.651173 2.390747 0.000000 2.719995 3.834835 2.594870 2.752582 3.763741 3.215982 3.165944 2.174153 2.892029 3.432087 1.087966 3.090422 3.891320 2.155279 3.410156 4.627032 4.401592 4.203565 2.817714 3.967434 2.523413 2.352610 3.684746 4.336206 0.000000 3.319399 7.005902 5.176308 5.734426 5.660603 4.566762 5.922033 5.642421 2.172944 6.830499 4.686466 1.095872 7.160833 5.180906 6.438471 6.633880 5.727754 4.859513 4.738807 2.529020 2.615995 4.209510 6.754957 7.657650 3.847972 0.000000 2.661522 5.615806 3.650516 4.012593 4.731258 3.955528 4.601003 3.931143 2.179143 5.124681 3.145759 1.098715 5.590370 3.880942 5.071855 5.783558 4.882162 4.621491 4.073413 3.111258 2.511605 2.753646 5.043743 5.906784 2.418192 1.774323 0.000000 2.520745 6.152121 4.143694 4.883165 4.678722 3.950235 4.977792 5.236115 2.169261 6.519743 4.658815 1.099875 7.180172 5.566181 6.774093 5.723777 4.468388 4.305157 4.478837 2.579087 3.100031 3.105103 5.820248 7.161122 3.792121 1.774246 1.762847 0.000000 7.559370 6.096470 5.803166 4.590863 7.721468 7.810016 6.374324 3.410586 7.841822 2.152276 3.893240 7.641037 1.089848 3.405986 2.160052 8.299088 8.386383 8.880405 7.245534 8.929064 7.357152 6.243748 4.666134 2.476407 4.981150 8.180579 6.618664 8.210875 0.000000 4.928636 5.723707 4.939406 4.644737 6.023887 5.272821 5.385154 3.406662 4.532223 3.890132 2.153552 4.590407 3.405866 1.089297 2.156761 6.712190 6.792582 6.103160 4.522590 5.480031 3.718487 4.793199 5.435250 4.977849 2.474054 4.839253 3.870353 5.548667 4.305305 0.000000 7.012471 6.639903 6.159140 5.328774 7.686166 7.290657 6.661878 3.887135 6.861506 3.409432 3.412270 6.742139 2.160252 2.159451 1.086817 8.298273 8.466799 8.237656 6.538276 7.873165 6.137888 6.304267 5.808433 4.305115 4.305332 7.029649 5.825549 7.568733 2.486663 2.486110 0.000000 0.8005260 0.4129432 0.3138692 -9.96083 -9.95752 -9.93966 -9.91263 -9.89982 -9.89867 -9.89640 -9.89634 -9.89514 -9.89085 -0.97778 -0.96102 -0.90768 -0.78552 -0.74961 -0.72334 -0.68119 -0.67614 -0.65351 -0.59230 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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 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 1.13234 0.85944 0.93773 0.90992 1.32727 0.97516 1.13204 0.48326 0.17098 0.37609 1.13243 0.85926 0.97171 0.82883 1.22188 1.09439 1.09816 0.33347 0.31860 0.35345 1.15926 0.83105 0.83283 0.73205 0.88192 1.07231 1.11427 0.10889 0.31347 0.33498 1.15937 0.83087 0.83736 0.80971 0.84344 1.03149 1.15193 0.07911 0.21413 0.39993 1.17421 0.81414 0.72435 0.66057 0.87224 0.89813 0.92971 0.09890 0.13300 0.20315 1.17441 0.81420 0.74915 0.59834 0.95862 0.80772 0.82645 0.20422 0.03408 0.10316 1.17453 0.81405 0.79482 0.23202 0.91753 0.81235 0.76666 0.08808 0.10557 0.11094 1.17444 0.81399 0.77277 0.32732 0.92787 0.83814 0.79631 -0.17117 0.05710 0.02291 1.17441 0.81422 0.75069 0.58151 0.94537 0.71843 0.92751 0.17826 0.01204 0.11346 1.17430 0.81413 0.74798 0.53615 0.90795 0.88243 0.85622 0.08492 0.20062 0.22152 1.17429 0.81406 0.74994 0.50140 0.93918 0.86191 0.85078 0.16800 0.10574 0.18736 1.17420 0.81433 0.72632 0.68668 0.92751 0.91480 0.88951 0.21428 0.19382 0.16107 1.17440 0.81414 0.75767 0.50274 0.94405 0.85261 0.82080 0.14724 0.06199 0.13100 1.17439 0.81411 0.75646 0.50542 0.92901 0.86256 0.82700 0.00099 0.16573 0.18982 1.17435 0.81419 0.75215 0.51106 0.91726 0.87185 0.84310 0.01903 0.16434 0.20132 0.50325 0.26625 0.50282 0.25589 0.51737 0.26866 0.51580 0.26822 0.51778 0.27261 0.51818 0.29060 0.47452 0.16676 0.49182 0.21272 0.51836 0.25072 0.51997 0.23513 0.51157 0.27145 0.51191 0.24828 0.50908 0.25474 0.51923 0.25327 0.52021 0.25523 0.51994 0.24983 -3.1561 -2.4938 -0.2450 4.0299 -73.1106 -93.9667 -91.9296 0.9240 3.1583 6.1199 13.2250 -7.6311 -5.5939 0.9240 3.1583 6.1199 54.2350 -58.6028 -25.5202 3.0118 -0.7320 -17.0336 14.2579 -12.6161 -0.9088 15.2477 -2673.8911 -1587.6516 -498.1986 159.8034 175.9256 161.6441 -10.7223 151.7763 -62.6148 -668.7606 -571.5807 -310.3683 3.5583 42.6683 53.8131 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336191 0.000000 2.722045 2.322671 0.000000 3.997543 2.753334 1.407415 0.000000 2.447879 2.472542 2.458674 3.770012 0.000000 1.478759 3.747731 2.892632 4.289052 1.534871 0.000000 3.065826 1.273549 1.382847 2.410112 1.533759 2.604993 0.000000 4.670421 3.875973 2.443552 1.414136 4.828593 5.039356 3.546873 0.000000 1.475860 5.717388 3.952709 5.093092 3.792844 2.463013 4.449553 5.464533 0.000000 6.070902 4.724997 3.726156 2.437674 6.090184 6.430860 4.690181 1.424273 6.855775 0.000000 4.366891 4.653736 2.888441 2.483566 5.029219 4.809193 4.051318 1.421738 4.809925 2.455737 0.000000 2.428981 6.522667 4.463298 5.331733 4.869863 3.779889 5.266996 5.584741 1.527712 6.859883 4.932458 0.000000 6.991235 5.997917 4.895234 3.730021 7.245055 7.397666 5.913414 2.454308 7.560706 1.407778 2.826482 7.474174 0.000000 5.589099 5.946436 4.299120 3.761471 6.389486 6.055272 5.427994 2.452697 5.786034 2.821615 1.412364 5.769529 2.437954 0.000000 6.800904 6.534729 5.140508 4.260438 7.388380 7.251906 6.237103 2.847989 7.111039 2.455891 2.459105 7.008270 1.417019 1.413157 0.000000 3.403206 2.595974 3.314564 4.516464 1.103928 2.165840 2.127282 5.531316 4.611562 6.724618 5.743655 5.826613 7.864357 7.054540 8.023227 0.000000 2.674805 2.959570 2.962977 4.193042 1.107363 2.167795 2.158559 5.400545 4.048569 6.615267 5.721586 4.944997 7.844395 7.115914 8.075915 1.776559 0.000000 2.120024 4.589205 3.970751 5.375307 2.179575 1.110257 3.543992 6.147353 2.695726 7.540776 5.868829 4.100800 8.497526 7.070638 8.307039 2.478281 2.510012 0.000000 2.125999 3.900117 3.043385 4.321257 2.195258 1.111613 2.862696 4.809715 2.728949 6.188972 4.380016 4.105793 7.017308 5.504343 6.740157 2.550678 3.102095 1.803897 0.000000 2.114451 6.302929 4.797758 6.034287 4.098127 2.716162 5.058313 6.505351 1.110985 7.909748 5.882568 2.189704 8.647724 6.858613 8.198189 4.774432 4.229910 2.472667 3.107718 0.000000 2.123291 5.855563 4.106170 5.170435 4.119399 2.697103 4.638758 5.305894 1.112147 6.684547 4.428053 2.191637 7.242755 5.250727 6.636742 4.814393 4.629172 3.021387 2.487360 1.800208 0.000000 1.897741 3.229612 1.033191 2.117049 2.578674 2.538627 2.088663 2.894711 3.041227 4.251453 2.975218 3.438561 5.294832 4.346458 5.348032 3.595469 2.947826 3.570101 2.821492 3.939286 3.318215 0.000000 4.703498 2.331173 2.013814 1.027448 3.970920 4.800799 2.477431 2.102789 5.924165 2.658492 3.354894 6.235276 4.047920 4.534648 4.825303 4.563683 4.321471 5.846182 4.885282 6.795328 6.043263 2.898900 0.000000 6.582280 4.645524 4.049160 2.654944 6.320562 6.890948 4.838125 2.185499 7.519237 1.096880 3.449250 7.528039 2.177187 3.918479 3.449353 6.912200 6.737251 7.990046 6.762490 8.536935 7.458250 4.695340 2.474656 0.000000 3.445688 4.511650 2.570003 2.736557 4.362910 3.895122 3.674301 2.185452 3.783553 3.450171 1.094980 4.067428 3.921248 2.178742 3.448626 5.103033 5.089374 4.908712 3.432517 4.837624 3.346932 2.401121 3.684470 4.357027 0.000000 3.397528 7.555899 5.488428 6.317547 5.840747 4.617711 6.295801 6.425558 2.172294 7.662748 5.611887 1.104976 8.134457 6.254780 7.516311 6.737858 5.949059 4.799174 4.823944 2.528039 2.541844 4.478434 7.254424 8.401780 4.743681 0.000000 2.702438 6.266741 4.033869 4.661138 5.002663 4.081323 5.069331 4.741811 2.181807 5.939290 4.070891 1.104218 6.481368 4.839619 6.016201 6.010834 5.166690 4.651180 4.278326 3.110387 2.536734 3.047725 5.620653 6.644014 3.338937 1.789885 0.000000 2.674303 6.657239 4.706639 5.574064 4.960658 4.075624 5.427297 6.027536 2.176217 7.264244 5.597168 1.103361 7.997534 6.531792 7.685375 5.956327 4.786955 4.302427 4.650441 2.540347 3.107881 3.685396 6.391274 7.806938 4.812393 1.791532 1.790359 0.000000 8.044158 6.763231 5.854511 4.601512 8.201690 8.439956 6.811462 3.442946 8.640381 2.165713 3.922526 8.509086 1.096073 3.434374 2.182188 8.789490 8.770627 9.544796 8.072297 9.729109 8.336745 6.304093 4.755561 2.495431 5.017259 9.162261 7.495931 8.995458 0.000000 5.769151 6.681588 4.951132 4.647687 6.817669 6.249073 6.048674 3.441537 5.696966 3.918074 2.169259 5.673733 3.434494 1.096483 2.177648 7.464595 7.583523 7.177491 5.603175 6.725008 5.015338 4.843189 5.483250 5.014942 2.496378 5.980479 4.804737 6.556776 4.345249 0.000000 7.743751 7.593314 6.213269 5.355114 8.421786 8.207403 7.303147 3.942831 7.927524 3.447715 3.451356 7.767083 2.186491 2.183834 1.094842 9.037259 9.132228 9.237123 7.636570 9.005442 7.380694 6.379114 5.903456 4.353405 4.352711 8.164670 6.766484 8.492667 2.520310 2.515778 0.000000 0.7727266 0.3412654 0.2552105 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= 181 181 181 181 181 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 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= 7503 NPrTT= 38038 LenC2= 6814 LenP2D= 22393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.78D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.489187700547 -687.459535184741 0.029652515806 -687.679163691737 -0.219628506996 -687.754047509602 -0.074883817865 -687.790872791850 -0.036825282247 -687.793106581507 -0.002233789657 -687.793294814203 -0.000188232696 -687.793340855634 -0.000046041431 -687.793345414699 -0.000004559064 -687.793481750620 -0.000136335921 -687.793481827470 -0.000000076850 -687.793481996511 -0.000000169041 -687.793482045002 -0.000000048491 -687.793482067042 -0.000000022039 -687.793482068149 -0.000000001108 -687.793482068244 -0.000000000095 -687.793482068266 -0.000000000022 -687.793482068 17 6.849833556973e+02 -3.614006855682e+03 1.236366132041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24171804e+00 -9.81120194e-01 -9.63888781e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003709057 -0.001167683 0.006486969 0.045295398 0.043856633 -0.033353873 -0.014689382 -0.015732259 0.001936857 0.013628364 0.011918532 -0.012559706 -0.012215875 0.014319354 -0.002993015 -0.003509029 0.003165611 0.005734014 -0.029197460 -0.038266515 0.037231137 -0.003486810 0.011995448 0.016657370 -0.000737472 0.001720460 0.008613735 -0.000065566 0.001769679 0.002258719 -0.007437642 0.001409117 0.002350681 -0.000168631 -0.009443175 0.003641094 0.009954962 0.001371760 -0.001059858 -0.003958167 -0.005574355 -0.005454513 0.005236091 -0.008238510 -0.006716631 0.004717832 -0.004307339 0.001464541 0.000819587 -0.004638828 -0.003730789 -0.002686811 0.002891172 -0.004238713 0.001143131 0.001870524 -0.005050735 -0.003395725 -0.004939485 -0.002290657 0.000663557 -0.003791191 -0.004468144 -0.001025825 0.013292020 -0.003424566 -0.003140531 -0.008444452 0.002427684 0.001994692 0.004206753 0.003894196 -0.003942986 0.001423234 0.000979520 -0.001518102 -0.006020091 -0.000695410 0.003696559 0.000194854 -0.002418606 -0.003866849 0.001873831 0.000869675 0.004143206 0.000370342 -0.000359428 -0.002613334 -0.003114830 -0.002497690 0.002653759 -0.003970613 -0.003233856 0.045295398 0.011323461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.807264761653 -687.807283521248 -0.000018759595 -687.807281466684 0.000002054564 -687.807283815816 -0.000002349133 -687.807283860358 -0.000000044542 -687.807283872786 -0.000000012429 -687.807283873031 -0.000000000244 -687.807283873088 -0.000000000057 -687.807283873087 0.000000000001 -687.807283873 9 6.843969164387e+02 -3.537419724452e+03 1.198366561578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13238 0.85943 0.93900 0.92371 1.25937 0.97540 1.17759 0.45171 0.19609 0.40608 1.13252 0.85921 0.97143 0.86148 1.22200 1.10017 1.05399 0.38889 0.30732 0.39615 1.15919 0.83111 0.83129 0.71797 0.88709 1.03945 1.16343 0.09669 0.19609 0.43400 1.15917 0.83110 0.82339 0.77919 0.84238 1.04264 1.19290 0.07480 0.18782 0.43334 1.17422 0.81416 0.72497 0.65069 0.86155 0.89722 0.93651 0.10172 0.12064 0.20762 1.17443 0.81418 0.74523 0.61324 0.94403 0.78993 0.84283 0.17777 0.02571 0.12600 1.17455 0.81418 0.79086 0.24090 0.90442 0.83029 0.74615 0.08972 0.05593 0.17195 1.17443 0.81411 0.77147 0.32101 0.90851 0.84800 0.80670 -0.15046 0.01200 0.05768 1.17445 0.81425 0.74838 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0.000002310 0.000002933 0.000001953 0.000001973 192.1298999999999 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000248097 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28289.inp" -scrdir="/scratch/" chk=000248097-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 000248097 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000033 0.121793 0.031017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.033991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.8489536460 182 424 182 56 56 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336191 0.000000 2.722045 2.322671 0.000000 3.997544 2.753334 1.407415 0.000000 2.447879 2.472542 2.458674 3.770013 0.000000 1.478759 3.747731 2.892633 4.289052 1.534871 0.000000 3.065827 1.273549 1.382847 2.410112 1.533760 2.604994 0.000000 4.670420 3.875973 2.443552 1.414135 4.828593 5.039356 3.546873 0.000000 1.475860 5.717388 3.952709 5.093093 3.792844 2.463013 4.449554 5.464532 0.000000 6.070903 4.724997 3.726157 2.437674 6.090185 6.430860 4.690182 1.424274 6.855775 0.000000 4.366891 4.653735 2.888441 2.483565 5.029219 4.809193 4.051318 1.421737 4.809925 2.455737 0.000000 2.428981 6.522667 4.463299 5.331733 4.869863 3.779889 5.266997 5.584741 1.527712 6.859884 4.932458 0.000000 6.991235 5.997917 4.895234 3.730021 7.245055 7.397666 5.913414 2.454308 7.560706 1.407777 2.826482 7.474173 0.000000 5.589100 5.946436 4.299120 3.761471 6.389486 6.055272 5.427994 2.452697 5.786034 2.821615 1.412365 5.769529 2.437954 0.000000 6.800903 6.534728 5.140508 4.260437 7.388379 7.251906 6.237103 2.847989 7.111039 2.455890 2.459104 7.008270 1.417019 1.413157 0.000000 3.403206 2.595974 3.314564 4.516464 1.103928 2.165840 2.127282 5.531316 4.611563 6.724619 5.743655 5.826614 7.864357 7.054541 8.023227 0.000000 2.674805 2.959571 2.962977 4.193043 1.107363 2.167795 2.158560 5.400545 4.048569 6.615268 5.721586 4.944997 7.844396 7.115915 8.075915 1.776559 0.000000 2.120024 4.589205 3.970752 5.375308 2.179575 1.110257 3.543993 6.147353 2.695726 7.540777 5.868829 4.100800 8.497526 7.070638 8.307039 2.478282 2.510012 0.000000 2.125999 3.900118 3.043386 4.321258 2.195258 1.111613 2.862697 4.809716 2.728949 6.188973 4.380017 4.105794 7.017309 5.504344 6.740157 2.550678 3.102095 1.803897 0.000000 2.114451 6.302930 4.797759 6.034288 4.098127 2.716161 5.058314 6.505351 1.110986 7.909749 5.882569 2.189704 8.647724 6.858614 8.198189 4.774433 4.229909 2.472667 3.107719 0.000000 2.123290 5.855563 4.106170 5.170435 4.119398 2.697102 4.638758 5.305894 1.112147 6.684548 4.428054 2.191637 7.242756 5.250728 6.636742 4.814393 4.629172 3.021387 2.487359 1.800208 0.000000 1.897741 3.229612 1.033191 2.117049 2.578674 2.538628 2.088664 2.894711 3.041227 4.251453 2.975218 3.438561 5.294832 4.346458 5.348032 3.595470 2.947827 3.570102 2.821493 3.939287 3.318215 0.000000 4.703498 2.331172 2.013814 1.027449 3.970920 4.800799 2.477430 2.102789 5.924165 2.658493 3.354893 6.235275 4.047920 4.534649 4.825303 4.563683 4.321471 5.846182 4.885283 6.795329 6.043263 2.898900 0.000000 6.582280 4.645524 4.049160 2.654944 6.320563 6.890948 4.838125 2.185499 7.519237 1.096880 3.449250 7.528040 2.177187 3.918479 3.449352 6.912200 6.737252 7.990047 6.762491 8.536936 7.458250 4.695340 2.474656 0.000000 3.445688 4.511650 2.570003 2.736556 4.362910 3.895122 3.674301 2.185452 3.783553 3.450171 1.094980 4.067428 3.921248 2.178742 3.448625 5.103033 5.089375 4.908713 3.432518 4.837625 3.346933 2.401121 3.684470 4.357027 0.000000 3.397527 7.555899 5.488429 6.317547 5.840746 4.617710 6.295801 6.425558 2.172293 7.662748 5.611887 1.104975 8.134457 6.254780 7.516311 6.737858 5.949059 4.799173 4.823944 2.528039 2.541844 4.478434 7.254424 8.401781 4.743681 0.000000 2.702438 6.266741 4.033869 4.661138 5.002663 4.081323 5.069332 4.741810 2.181807 5.939290 4.070891 1.104218 6.481368 4.839619 6.016201 6.010834 5.166691 4.651180 4.278327 3.110388 2.536735 3.047725 5.620653 6.644014 3.338937 1.789885 0.000000 2.674303 6.657239 4.706639 5.574064 4.960658 4.075624 5.427297 6.027536 2.176217 7.264244 5.597168 1.103362 7.997534 6.531793 7.685376 5.956327 4.786955 4.302426 4.650441 2.540346 3.107881 3.685396 6.391274 7.806938 4.812394 1.791532 1.790359 0.000000 8.044157 6.763230 5.854511 4.601511 8.201690 8.439955 6.811461 3.442946 8.640381 2.165712 3.922526 8.509085 1.096073 3.434374 2.182188 8.789489 8.770627 9.544796 8.072297 9.729109 8.336745 6.304093 4.755561 2.495430 5.017259 9.162261 7.495930 8.995458 0.000000 5.769151 6.681588 4.951132 4.647687 6.817669 6.249073 6.048675 3.441537 5.696966 3.918074 2.169260 5.673732 3.434495 1.096483 2.177648 7.464595 7.583523 7.177491 5.603175 6.725008 5.015338 4.843189 5.483251 5.014942 2.496378 5.980478 4.804736 6.556776 4.345249 0.000000 7.743750 7.593314 6.213269 5.355114 8.421786 8.207402 7.303147 3.942831 7.927524 3.447714 3.451356 7.767083 2.186491 2.183834 1.094842 9.037259 9.132229 9.237123 7.636570 9.005442 7.380694 6.379113 5.903456 4.353405 4.352711 8.164670 6.766483 8.492667 2.520310 2.515779 0.000000 C11H16N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,15,13,14,10,11,5,6,8,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:31OO1NNCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s3s5;s4;s1;s8;s8;s9;s10;s11;s13s14;s5;s5;s6;s6;s9;s9;s3;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7727266 0.3412654 0.2552105 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= 7503 NPrTT= 38038 LenC2= 6814 LenP2D= 22393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.78D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.500585601657 -687.403288776535 0.097296825122 -687.683653397777 -0.280364621243 -687.726543117055 -0.042889719278 -687.802501734127 -0.075958617073 -687.806783072316 -0.004281338188 -687.807231011811 -0.000447939495 -687.807334890169 -0.000103878358 -687.807343270164 -0.000008379996 -687.807229685098 0.000113585066 -687.807229611373 0.000000073725 -687.807229980954 -0.000000369581 -687.807230013456 -0.000000032502 -687.807230044501 -0.000000031045 -687.807230046102 -0.000000001601 -687.807230046195 -0.000000000093 -687.807230046215 -0.000000000020 -687.807230046 17 6.843972182198e+02 -3.537420230701e+03 1.198366828789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 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= 7.35D-15 1.04D-09 XBig12= 3.06D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 9.04D+01 1.79D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.04D-01 6.44D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 6.88D-05 7.65D-04. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.50D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.02D-12 7.63D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.77D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.543 -17.446 151.400 -4.003 -14.757 93.962 304.322 -32.600 283.819 -4.300 -44.076 164.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1598.100S 2018-01-28T00:45:42.000+01:00 -18.78838 -18.73089 -14.04868 -14.04161 -9.99862 -9.96655 -9.96345 -9.94559 -9.91898 -9.90212 -9.90116 -9.90045 -9.89801 -9.89760 -9.89179 -0.96110 -0.95110 -0.90187 -0.78939 -0.75017 -0.72240 -0.68528 -0.66945 -0.65256 -0.59449 -0.56665 -0.56312 -0.54578 -0.53089 -0.49235 -0.46780 -0.45999 -0.45112 -0.43367 -0.42318 -0.41346 -0.38948 -0.38599 -0.38129 -0.37097 -0.36885 -0.35780 -0.34670 -0.34598 -0.33098 -0.32650 -0.31757 -0.31077 -0.29710 -0.29328 -0.27589 -0.23258 -0.22430 -0.21925 -0.20468 -0.16400 -0.03165 -0.02688 -0.00977 0.03112 0.06617 0.06934 0.08146 0.08361 0.10615 0.10876 0.11176 0.11825 0.12435 0.13348 0.13805 0.14549 0.14942 0.15516 0.15769 0.16386 0.16584 0.17735 0.18127 0.18269 0.18945 0.19951 0.21397 0.22203 0.23249 0.23445 0.24845 0.25681 0.26469 0.28135 0.28502 0.29183 0.30146 0.30444 0.31334 0.31584 0.32687 0.33243 0.33965 0.35022 0.35665 0.36877 0.37406 0.37522 0.38366 0.38624 0.40312 0.40820 0.41269 0.42000 0.43222 0.44375 0.44717 0.45527 0.46599 0.47504 0.48656 0.50033 0.51531 0.55040 0.59230 0.60199 0.61332 0.63039 0.63487 0.65957 0.67728 0.69866 0.71418 0.74391 0.74808 0.77810 0.81453 0.84103 0.85103 0.87852 0.88815 0.89264 0.90538 0.91711 0.92801 0.94751 0.96846 0.97387 0.98548 0.99271 1.00518 1.03656 1.04262 1.06064 1.08256 1.09951 1.12554 1.13558 1.15415 1.15818 1.18677 1.21795 1.23396 1.28093 1.31304 1.31841 1.37628 1.48948 1.53255 1.67521 1.71119 22.28369 22.41243 22.48056 22.53209 22.54879 22.56143 22.60404 22.63630 22.64162 22.67997 22.77809 31.44723 31.53107 41.49963 41.55777 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.320874 -0.293255 -0.356427 -0.366850 -0.489288 -0.253184 0.181291 0.437027 -0.202846 -0.406892 -0.361517 -0.677665 -0.198479 -0.202854 -0.269929 0.235608 0.250072 0.206498 0.211641 0.202836 0.194177 0.372752 0.313685 0.225825 0.226925 0.213459 0.229196 0.234197 0.222121 0.217509 0.225238 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 O O N N C C C C C C C C C C C -0.320874 -0.293255 0.016326 -0.053165 -0.003607 0.164955 0.181291 0.437027 0.194168 -0.181067 -0.134592 -0.000812 0.023643 0.014655 -0.044691 0.00000 1.27902848e+00 1.53033386e+00 -2.48942733e-01 1.87542634e+02 -1.74461116e+01 1.51400345e+02 -4.00256306e+00 -1.47567785e+01 9.39621157e+01 -8.1547 -1.0183 0.0007 0.0007 0.0009 6.8030 14.2985 38.5982 41.2225 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 13.2266 38.4415 41.1755 57.1096 74.0235 79.6709 150.9901 175.7612 200.9133 205.8309 239.0695 252.1917 274.3021 312.6959 401.0956 406.8975 425.9583 470.3551 499.9486 516.2400 586.5881 612.8767 629.8916 656.8785 691.0674 746.0251 753.9910 784.1263 814.9327 815.3374 825.2560 876.4730 905.0385 911.9150 956.1550 973.1642 976.3718 980.4235 1023.0776 1024.5129 1054.8331 1074.8255 1083.5370 1114.0595 1139.2089 1152.9248 1169.9819 1184.7586 1192.6158 1229.8094 1252.4408 1274.8596 1291.4335 1322.4165 1329.0735 1336.5488 1384.2669 1391.4459 1403.6645 1431.0339 1436.3572 1462.2971 1466.7054 1473.1901 1480.6921 1485.4978 1494.8495 1531.7963 1588.0516 1607.2001 1623.6931 2934.7359 2945.8406 2988.3609 2994.1955 2994.6296 3012.3582 3081.2973 3092.0507 3101.3124 3119.5850 3124.6339 3140.7238 3150.3741 3166.9028 3351.5712 3473.7186 3.9005 4.3022 3.5786 2.5876 3.8958 2.8927 3.2452 3.6781 4.0523 2.8138 1.2567 3.7148 3.2565 5.0438 3.4717 2.9081 3.3531 1.9804 2.9495 2.7791 4.9979 5.7807 3.2110 4.0111 1.9146 1.1774 1.6342 2.3200 1.2866 1.3780 2.1939 1.4953 2.2357 3.2602 1.3684 2.9131 1.3671 5.6095 2.1548 2.1679 3.0433 2.9751 1.6468 2.0827 1.4376 3.3710 1.0532 1.1095 1.1724 1.4235 1.1582 1.7834 2.3145 1.4455 1.5212 1.2325 4.4000 1.2809 1.3846 1.5301 1.3717 1.0706 1.4316 1.1841 1.1072 2.0581 1.1516 1.7615 6.1433 4.9714 6.3576 1.0561 1.0562 1.1057 1.0891 1.0380 1.0801 1.0965 1.0994 1.1008 1.0855 1.0869 1.0926 1.0947 1.1011 1.0846 1.0753 0.0004 0.0037 0.0036 0.0050 0.0126 0.0108 0.0436 0.0669 0.0964 0.0702 0.0423 0.1392 0.1444 0.2906 0.3291 0.2837 0.3584 0.2581 0.4344 0.4364 1.0132 1.2793 0.7506 1.0197 0.5387 0.3861 0.5474 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