Gaussian 09 GINC-KIMIK2027 CBGUSER 000248224 EM64L-G09RevD.01 27-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 258.17139999999984 0 1 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3079.inp" -scrdir="/scratch/" chk=000248224.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 000248224 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 16 16 14 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 2 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 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 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 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 14 16 8 10 15 9 12 13 11 16 17 8 11 14 16 20 9 21 22 11 14 18 23 24 19 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2166 1.2172 1.3853 1.4058 1.464 1.4996 1.5037 1.5013 1.3942 1.4284 1.4827 1.3862 1.3841 1.4395 1.4279 1.4893 1.4971 1.1178 1.118 1.4254 1.4419 1.5281 1.1149 1.1112 1.5287 1.1149 1.1116 1.1108 1.1117 1.1045 1.1045 1.1069 1.1046 1.0983 1.0959 1.0959 1.0979 1.0959 1.096 1.1064 1.1036 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 8 10 9 9 12 11 11 16 8 14 14 16 3 3 6 4 4 4 8 8 21 3 3 11 5 5 6 4 4 4 18 18 23 4 4 4 19 19 25 1 1 7 3 3 3 27 27 28 2 2 5 5 5 5 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 7 7 7 39 39 40 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 15 15 12 13 13 16 17 17 11 16 20 20 6 9 9 8 21 22 21 22 22 11 14 14 6 10 10 18 23 24 23 24 24 19 25 26 25 26 26 7 10 10 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.0999 128.2875 124.6041 110.7187 110.93 111.5021 119.9138 120.2209 119.8652 105.0146 126.2559 118.357 115.387 111.624 125.7991 122.5567 109.8685 109.1085 113.6043 108.8946 108.959 106.2628 105.6453 130.3839 123.9684 128.9008 120.4841 110.6151 109.7391 108.4913 112.7056 109.1144 110.3845 106.281 110.4279 107.6643 112.7921 109.0573 110.2411 106.4895 120.0682 127.953 111.9787 110.3293 110.5935 110.7637 108.8552 108.2614 107.9599 120.6248 121.9808 117.3944 110.1881 110.1303 110.1785 108.9902 108.3271 108.9859 111.0969 112.2452 110.8094 107.061 107.632 107.7838 111.1071 112.2641 110.827 107.2592 107.6061 107.5614 109.8919 110.3604 110.3834 108.9557 108.9437 108.2634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 15 15 8 8 15 15 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 17 17 11 11 17 17 11 11 11 16 16 16 11 11 8 8 16 16 20 20 14 14 20 20 14 14 14 16 16 16 3 3 3 6 6 6 3 3 14 14 3 3 11 11 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 17 17 8 8 11 11 14 14 14 14 16 16 16 16 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 9 6 9 11 14 11 14 27 28 29 27 28 29 8 21 22 8 21 22 18 23 24 18 23 24 19 25 26 19 25 26 6 10 6 10 2 7 2 7 30 31 32 30 31 32 3 9 5 10 1 10 1 10 2 5 2 5 39 40 41 39 40 41 4 21 22 4 21 22 5 6 5 6 1 7 1 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -0.3001 -178.6878 -179.2675 2.3448 0.3328 -179.1231 179.3481 -0.1078 45.701 166.1906 -74.1567 -133.0999 -12.6104 107.0423 -72.7325 167.9532 49.6053 162.919 43.6047 -74.7432 160.3537 41.2208 -76.1906 -75.6247 165.2424 47.831 -72.7427 168.2923 51.1032 163.355 44.3901 -72.799 -179.7655 0.2584 0.2635 -179.7127 -179.9255 0.1377 0.0456 -179.8912 -60.0248 179.7075 59.4512 120.0042 -0.2636 -120.5198 0.1331 178.5816 -179.892 0.0861 179.481 -0.3845 -0.3529 179.7816 -179.9947 -0.0588 -0.1565 179.7794 0.0598 -120.1223 120.2415 -179.7919 60.026 -59.6102 -54.3426 65.1025 -179.395 127.4357 -113.1192 2.3834 179.7159 -0.2643 -0.7839 179.2359 0.3155 -179.8321 -179.0527 0.7996 -52.718 67.1203 -172.3183 66.0312 -174.1305 -53.5691 -177.5257 -57.6874 62.874 -52.3307 67.7808 -171.9167 65.7841 -174.1043 -53.8019 -177.636 -57.5245 62.7779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11589 LenP2D= 36733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00316 0.00345 0.00386 0.00412 0.00510 0.00525 0.00604 0.00635 0.00998 0.01164 0.01271 0.01288 0.01406 0.01448 0.01614 0.01669 0.01738 0.02147 0.03301 0.03749 0.04182 0.04263 0.04473 0.05179 0.05358 0.05428 0.05451 0.05488 0.05666 0.05672 0.06455 0.07337 0.07386 0.07520 0.07572 0.07612 0.07713 0.09478 0.09527 0.09932 0.12895 0.12996 0.13465 0.15103 0.15639 0.15960 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16023 0.16054 0.16068 0.16100 0.16308 0.16472 0.17519 0.19586 0.21308 0.21549 0.22220 0.23702 0.24712 0.24956 0.24993 0.25000 0.25000 0.25017 0.25201 0.25485 0.26864 0.27556 0.29591 0.29990 0.31640 0.31888 0.32006 0.32139 0.32179 0.32342 0.32458 0.32482 0.32667 0.32809 0.32949 0.32993 0.33180 0.33187 0.33203 0.33263 0.33283 0.33320 0.33844 0.33915 0.34001 0.34126 0.34140 0.34183 0.34705 0.35116 0.35873 0.35978 0.37171 0.38561 0.39089 0.40919 0.41199 0.44265 0.45599 0.45735 0.47958 0.48626 0.84039 0.98115 RFO step: Lambda=-4.53929767D-07. 1 2 3 0.00202692 0.00000217 0.00000000 0.00000145 0.00000011 0.00000011 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 R38 R39 R40 R41 R42 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.40368 2.38953 2.62481 2.65364 2.78781 2.82163 2.82388 2.81877 2.62185 2.67221 2.78751 2.58640 2.61759 2.72361 2.69485 2.79905 2.83918 2.09003 2.10696 2.65523 2.72169 2.90941 2.08810 2.11436 2.91093 2.08621 2.11623 2.08201 2.07864 2.08869 2.08418 2.07794 2.08428 2.08641 2.08817 2.08929 2.08679 2.08883 2.08928 2.07815 2.08275 2.08303 1.86348 2.21435 2.20493 1.94522 1.94469 1.96375 2.08995 2.10285 2.09039 1.82079 2.22020 2.05333 2.00963 1.95496 2.16423 2.16395 1.96557 1.88168 1.96655 1.91149 1.86331 1.87290 1.83704 2.29321 2.15263 2.20613 2.12851 1.94849 1.97015 1.87595 1.93553 1.89894 1.92190 1.85691 1.98290 1.87234 1.93720 1.89057 1.91638 1.85918 2.12571 2.21608 1.94140 1.88877 1.89494 1.92697 1.94492 1.91576 1.89261 2.13480 2.11495 2.03343 1.92068 1.87771 1.92162 1.92522 1.89473 1.92407 1.92362 1.96205 1.92134 1.88592 1.89387 1.87507 1.92595 1.96511 1.92042 1.88860 1.89114 1.87031 1.87285 1.92034 1.92164 1.93149 1.92932 1.88852 0.00160 -3.13060 3.11345 -0.01874 0.00145 -3.11351 -3.11062 0.05761 0.68939 2.80291 -1.40767 -2.48755 -0.37403 1.69857 -1.16932 3.00314 0.93973 2.90439 0.79366 -1.26974 2.77728 0.68323 -1.33983 -1.30691 2.88223 0.85917 -1.29820 2.89607 0.87148 2.78570 0.69678 -1.32780 -3.13025 0.00002 0.01147 -3.14144 -3.13678 0.00802 0.00468 -3.13370 -1.03441 -3.13249 1.05346 2.10731 0.00923 -2.08800 -0.00395 3.12825 3.13617 0.00491 3.12364 -0.01643 -0.00937 3.13374 -3.13740 0.00103 -0.00420 3.13423 -0.01124 -2.11377 2.08941 3.13789 1.03537 -1.04464 -1.08310 1.01049 3.03293 2.06900 -2.12059 -0.09815 -3.13582 -0.00403 -0.01815 3.11364 -0.00468 3.13529 -3.11551 0.02446 -0.99932 1.10571 -3.08780 1.08147 -3.09669 -1.00702 3.11032 -1.06784 1.02184 -0.99322 1.11894 -3.07921 1.08530 -3.08572 -1.00069 3.10907 -1.06195 1.02308 -0.00016 0.00001 -0.00001 -0.00007 0.00003 0.00001 0.00002 -0.00004 0.00003 0.00005 0.00003 0.00007 0.00007 -0.00008 -0.00012 -0.00001 0.00004 0.00005 0.00003 0.00008 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00010 0.00006 -0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00011 -0.00009 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00009 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00000 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 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0.00007 -0.00028 -0.00005 -0.00028 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 0.00087 0.00050 -0.00059 -0.00086 -0.00049 0.00040 -0.00048 0.00040 0.00002 -0.00021 0.00002 -0.00021 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00061 -0.00061 -0.00054 -0.00020 -0.00019 -0.00012 0.00028 0.00054 0.00015 0.00041 0.00041 -0.00053 0.00058 -0.00036 -0.00042 -0.00044 -0.00046 -0.00038 -0.00040 -0.00042 -0.00029 -0.00031 -0.00033 -0.00039 -0.00038 -0.00040 -0.00026 -0.00026 -0.00027 -0.00016 -0.00015 -0.00017 -0.00006 0.00010 -0.00010 -0.00002 0.00011 -0.00003 0.00012 0.00007 0.00001 0.00010 0.00007 0.00013 0.00012 0.00002 -0.00026 0.00003 0.00013 0.00005 0.00005 0.00010 -0.00002 -0.00008 0.00005 -0.00001 0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00009 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00019 -0.00028 0.00001 -0.00005 0.00014 0.00003 -0.00004 0.00001 0.00001 -0.00020 0.00015 0.00006 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-0.00015 0.00001 -0.00014 0.00002 -0.00021 -0.00025 -0.00017 -0.00022 -0.00025 -0.00018 0.00224 0.00233 0.00186 0.00297 0.00305 0.00258 0.00014 -0.00005 0.00032 0.00013 0.00061 -0.00013 0.00038 -0.00036 0.00073 0.00092 0.00086 0.00074 0.00094 0.00087 0.00040 0.00060 0.00053 0.00084 0.00086 0.00090 0.00077 0.00079 0.00084 0.00055 0.00056 0.00061 0.00005 0.00017 -0.00006 0.00000 0.00014 -0.00006 0.00010 -0.00001 -0.00001 0.00003 0.00004 0.00007 0.00014 0.00005 -0.00024 0.00001 0.00013 0.00005 0.00006 0.00006 -0.00008 -0.00005 0.00004 0.00000 0.00006 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00006 -0.00002 -0.00003 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00017 -0.00024 0.00010 -0.00010 0.00012 -0.00002 0.00000 0.00001 -0.00002 -0.00017 0.00010 0.00007 0.00001 0.00023 -0.00025 0.00031 0.00007 0.00009 -0.00030 -0.00001 -0.00020 0.00002 0.00002 -0.00003 0.00011 -0.00006 -0.00005 0.00018 0.00005 0.00009 -0.00017 -0.00006 -0.00010 -0.00001 0.00012 0.00007 -0.00012 -0.00002 -0.00003 -0.00005 -0.00009 0.00014 -0.00017 0.00005 -0.00007 0.00000 0.00024 -0.00006 -0.00013 -0.00002 0.00015 -0.00009 0.00000 0.00001 0.00010 0.00001 -0.00003 0.00012 0.00011 -0.00012 0.00001 -0.00008 -0.00006 0.00000 0.00004 0.00002 -0.00001 -0.00005 0.00000 -0.00002 -0.00007 -0.00004 0.00007 0.00008 -0.00002 -0.00076 0.00026 -0.00174 -0.00072 0.00015 0.00010 0.00112 0.00107 -0.00318 -0.00324 -0.00333 -0.00434 -0.00440 -0.00449 -0.00152 -0.00139 -0.00124 -0.00168 -0.00154 -0.00140 0.00109 0.00117 0.00121 0.00113 0.00121 0.00125 0.00073 0.00081 0.00075 0.00059 0.00067 0.00060 -0.00006 0.00002 -0.00014 -0.00006 -0.00021 -0.00014 -0.00014 -0.00007 0.00090 0.00084 0.00087 0.00083 0.00076 0.00079 0.00103 0.00002 -0.00086 -0.00093 -0.00098 0.00060 -0.00099 0.00060 -0.00014 -0.00020 -0.00013 -0.00019 -0.00022 -0.00026 -0.00017 -0.00023 -0.00026 -0.00017 0.00163 0.00172 0.00132 0.00277 0.00286 0.00246 0.00043 0.00050 0.00047 0.00054 0.00102 -0.00066 0.00097 -0.00072 0.00031 0.00048 0.00040 0.00036 0.00053 0.00046 0.00011 0.00028 0.00021 0.00045 0.00047 0.00050 0.00051 0.00053 0.00057 0.00039 0.00041 0.00044 2.40373 2.38970 2.62475 2.65364 2.78795 2.82156 2.82397 2.81876 2.62184 2.67224 2.78755 2.58647 2.61773 2.72367 2.69462 2.79905 2.83931 2.09009 2.10703 2.65528 2.72161 2.90936 2.08813 2.11436 2.91099 2.08621 2.11621 2.08201 2.07865 2.08868 2.08418 2.07793 2.08429 2.08638 2.08811 2.08927 2.08676 2.08877 2.08927 2.07814 2.08275 2.08304 1.86352 2.21452 2.20469 1.94532 1.94459 1.96387 2.08993 2.10285 2.09040 1.82077 2.22003 2.05343 2.00970 1.95497 2.16446 2.16370 1.96588 1.88175 1.96665 1.91119 1.86330 1.87270 1.83706 2.29322 2.15260 2.20624 2.12845 1.94845 1.97033 1.87600 1.93562 1.89877 1.92184 1.85682 1.98288 1.87247 1.93727 1.89045 1.91636 1.85915 2.12565 2.21598 1.94154 1.88860 1.89499 1.92690 1.94492 1.91600 1.89255 2.13466 2.11493 2.03359 1.92058 1.87771 1.92162 1.92532 1.89475 1.92405 1.92373 1.96217 1.92122 1.88593 1.89380 1.87501 1.92595 1.96515 1.92044 1.88860 1.89109 1.87030 1.87282 1.92027 1.92161 1.93156 1.92940 1.88850 0.00084 -3.13034 3.11171 -0.01946 0.00160 -3.11341 -3.10950 0.05868 0.68621 2.79967 -1.41100 -2.49189 -0.37844 1.69408 -1.17084 3.00175 0.93849 2.90272 0.79212 -1.27114 2.77837 0.68440 -1.33862 -1.30578 2.88344 0.86041 -1.29747 2.89688 0.87223 2.78629 0.69745 -1.32720 -3.13031 0.00004 0.01133 -3.14150 -3.13699 0.00788 0.00455 -3.13377 -1.03351 -3.13166 1.05432 2.10814 0.00999 -2.08721 -0.00292 3.12826 3.13531 0.00398 3.12266 -0.01582 -0.01036 3.13434 -3.13753 0.00083 -0.00432 3.13403 -0.01147 -2.11403 2.08924 3.13767 1.03511 -1.04481 -1.08147 1.01221 3.03425 2.07177 -2.11773 -0.09569 -3.13540 -0.00354 -0.01768 3.11418 -0.00366 3.13463 -3.11454 0.02374 -0.99901 1.10619 -3.08740 1.08183 -3.09616 -1.00656 3.11043 -1.06755 1.02205 -0.99277 1.11941 -3.07871 1.08581 -3.08519 -1.00012 3.10946 -1.06154 1.02352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000033 0.006616 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.143431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 14 16 8 10 15 9 12 13 11 16 17 8 11 14 16 20 9 21 22 11 14 18 23 24 19 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.272 1.2645 1.389 1.4042 1.4752 1.4931 1.4943 1.4916 1.3874 1.4141 1.4751 1.3687 1.3852 1.4413 1.4261 1.4812 1.5024 1.106 1.115 1.4051 1.4403 1.5396 1.105 1.1189 1.5404 1.104 1.1199 1.1018 1.1 1.1053 1.1029 1.0996 1.103 1.1041 1.105 1.1056 1.1043 1.1054 1.1056 1.0997 1.1021 1.1023 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 8 10 9 9 12 11 11 16 8 14 14 16 3 3 6 4 4 4 8 8 21 3 3 11 5 5 6 4 4 4 18 18 23 4 4 4 19 19 25 1 1 7 3 3 3 27 27 28 2 2 5 5 5 5 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 7 7 7 39 39 40 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 15 15 12 13 13 16 17 17 11 16 20 20 6 9 9 8 21 22 21 22 22 11 14 14 6 10 10 18 23 24 23 24 24 19 25 26 25 26 26 7 10 10 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.7697 126.8731 126.3331 111.4528 111.4224 112.5146 119.7454 120.4843 119.7703 104.3234 127.2078 117.6472 115.1433 112.011 124.0015 123.9852 112.6187 107.8122 112.6752 109.5205 106.7601 107.3093 105.2546 131.3911 123.3367 126.4021 121.9547 111.6405 112.8815 107.4842 110.8979 108.8013 110.1169 106.3933 113.6116 107.2773 110.9934 108.3217 109.8006 106.5233 121.7941 126.9718 111.234 108.2184 108.5722 110.4073 111.4358 109.7652 108.4384 122.3148 121.1778 116.5072 110.0466 107.5847 110.1006 110.3072 108.5602 110.2414 110.2151 112.4172 110.0844 108.0552 108.511 107.4334 110.3489 112.5924 110.0321 108.209 108.3543 107.1606 107.3061 110.0274 110.102 110.6662 110.5419 108.2043 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 10 10 15 15 8 8 15 15 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 17 17 11 11 17 17 11 11 11 16 16 16 11 11 8 8 16 16 20 20 14 14 20 20 14 14 14 16 16 16 3 3 3 6 6 6 3 3 14 14 3 3 11 11 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 17 17 8 8 11 11 14 14 14 14 16 16 16 16 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 9 6 9 11 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64.1106 -176.426 62.1832 -176.7987 -57.3353 178.1367 -60.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619162 0.000000 3.102896 5.419290 0.000000 5.929674 8.000212 3.056132 0.000000 4.152746 2.300646 3.583048 5.866961 0.000000 4.700477 4.796848 2.292624 3.596552 2.506628 0.000000 2.303687 2.315486 3.761316 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1.494331 5.734657 3.677299 6.785425 3.033401 2.468720 4.699370 4.608729 0.000000 7.306878 9.474745 4.440732 1.491628 7.237980 4.882946 8.100996 3.799674 2.466040 5.752697 5.922610 2.482947 0.000000 1.271973 3.699644 2.592439 5.620334 2.931076 3.678722 1.441273 3.662195 5.072294 1.440254 2.504567 5.913493 6.980491 0.000000 3.185613 6.631109 1.475244 3.280631 4.947083 3.710109 4.623646 2.562177 3.115154 2.569634 3.671826 4.205955 4.290244 3.233048 0.000000 3.709121 1.264484 4.200669 6.840751 1.414071 3.736563 1.426055 4.561662 6.045799 2.832873 2.423085 6.778621 8.278390 2.568396 5.375068 0.000000 5.676658 2.830382 4.699827 6.434604 1.475089 2.961925 3.778981 4.278988 5.475163 3.789318 2.485416 6.167053 7.769607 4.405999 6.154251 2.499372 0.000000 6.829710 8.635047 4.615194 2.528338 6.696861 4.940413 7.402080 4.243597 3.819885 5.490010 5.625969 1.539594 3.160493 6.478399 4.730225 7.558168 7.242649 0.000000 7.327227 10.060355 4.706558 2.537400 7.898678 5.630087 8.457169 4.376741 3.148229 6.105941 6.524368 3.838901 1.540399 7.204204 4.145770 8.819775 8.591061 4.348934 0.000000 2.808283 2.722361 5.059483 8.027307 3.742973 5.596797 1.481193 5.964717 7.441111 3.751019 4.219842 8.123845 9.431617 2.500482 5.694867 2.454078 4.953373 8.599720 9.704434 0.000000 5.851750 7.756394 2.855272 2.112588 5.535573 3.250368 6.424147 2.142665 1.105999 4.087299 4.214908 3.405715 2.575447 5.376503 3.065255 6.561129 6.146316 4.623487 2.698515 7.787518 0.000000 6.526823 7.403418 3.416649 2.180865 5.059511 2.592123 6.534705 2.113418 1.114958 4.333243 3.914111 2.720792 2.868659 5.765754 4.183243 6.317188 5.291659 4.230833 3.766270 7.996994 1.788898 0.000000 5.832363 6.827557 3.278937 2.108596 4.725488 2.875833 5.870354 2.531599 2.529537 3.936324 3.695867 1.104974 3.400699 5.141138 4.032802 5.767853 5.149261 2.165151 4.636827 7.220454 3.596064 2.743069 0.000000 7.457226 8.431333 4.645191 2.162797 6.232930 4.092231 7.574755 3.664530 2.882723 5.519465 5.200575 1.118872 2.680364 6.806863 5.183130 7.398046 6.422239 2.192524 4.196747 8.958013 3.797902 2.702726 1.780645 0.000000 7.840430 10.084034 5.141930 2.102820 7.896731 5.624117 8.697178 4.588698 3.387996 6.412839 6.613350 2.550516 1.103973 7.573979 4.912694 8.901761 8.424059 2.697970 2.158874 9.987660 3.638779 3.753100 3.620202 2.695071 0.000000 8.053358 9.786585 5.031154 2.162390 7.476866 5.025938 8.618161 4.134207 2.664398 6.275367 6.225143 2.894928 1.119861 7.598169 5.097894 8.635240 7.816794 3.813624 2.189890 10.010367 2.759090 2.623769 3.759095 2.663258 1.782152 0.000000 4.108273 7.423452 2.099167 2.533503 5.606265 4.037293 5.502970 2.752181 2.837514 3.359382 4.275776 3.516844 3.415102 4.145092 1.101751 6.165049 6.699822 3.882820 3.311982 6.604376 2.857156 3.946101 3.597277 4.515950 3.916229 4.344745 0.000000 2.428709 6.476571 2.102368 4.174860 5.118214 4.363427 4.281365 3.402627 4.141029 2.689539 4.005418 4.905649 5.213147 2.844716 1.099971 5.266764 6.456222 5.187853 5.052183 5.136405 4.163148 5.190326 4.641789 5.954214 5.705759 6.090151 1.819226 0.000000 3.619266 7.098008 2.129584 3.793893 5.443002 4.178118 5.102529 3.031848 3.394464 3.146706 4.191854 4.948409 4.554308 3.743731 1.105285 5.861270 6.620864 5.592640 4.091286 6.120530 2.977592 4.420321 4.863827 5.828123 5.307863 5.274847 1.805302 1.789038 0.000000 6.135430 3.594235 4.848214 6.096481 2.123114 2.930513 4.406357 4.250068 5.299235 4.120794 2.788387 5.600506 7.418060 4.885691 6.307322 3.226383 1.102902 6.630693 8.404517 5.618432 6.118601 5.021133 4.568329 5.753186 7.972601 7.427808 6.686683 6.656892 6.891278 0.000000 6.099786 2.314743 5.598355 7.490405 2.089272 4.030560 3.934345 5.314910 6.557426 4.531118 3.367576 7.176234 8.847543 4.863342 7.015708 2.515827 1.099596 8.171976 9.657821 4.844688 7.211243 6.391171 6.128608 7.441695 9.480820 8.911670 7.622360 7.203030 7.481775 1.807561 0.000000 6.150716 3.580789 4.861066 6.460109 2.123830 2.953315 4.406735 4.269971 5.318612 4.126730 2.796550 6.352076 7.682668 4.894625 6.309352 3.220428 1.102951 7.586574 8.442935 5.617866 5.871683 5.003464 5.432009 6.507650 8.434753 7.609186 6.862204 6.750320 6.620213 1.790889 1.806879 0.000000 6.049219 8.303472 4.206811 2.772463 6.510734 4.977621 6.858676 4.178611 4.012402 5.041958 5.424790 2.182679 3.573740 5.854404 4.125403 7.200609 7.257155 1.104082 4.466146 7.955404 4.727078 4.655442 2.516852 3.109740 3.211923 4.428152 3.298232 4.398701 5.066902 6.754486 8.140709 7.681325 0.000000 7.651429 9.695333 5.377989 2.852941 7.710782 5.809699 8.392174 4.991987 4.293167 6.389627 6.581247 2.211097 2.933315 7.388645 5.287320 8.593470 8.246709 1.105011 4.042477 9.584322 4.934381 4.683102 3.105073 2.572055 2.130112 3.586824 4.308759 5.790058 6.036667 7.638907 9.204965 8.519770 1.787819 0.000000 7.341806 8.694670 5.306300 3.475648 6.870287 5.335334 7.677070 4.885965 4.614093 5.980337 5.965294 2.182151 4.138011 6.913476 5.591183 7.716786 7.284018 1.105603 5.413831 8.838038 5.523394 4.864893 2.487746 2.520381 3.629892 4.636026 4.837351 5.962190 6.517768 6.548423 8.143602 7.720658 1.793447 1.781978 0.000000 6.813603 9.978821 4.534147 2.784680 7.941405 5.855206 8.195308 4.521421 3.566472 5.924440 6.557005 4.037141 2.185243 6.862344 3.683065 8.720155 8.789694 4.255724 1.104281 9.344084 3.179461 4.397082 4.774094 4.629298 2.513370 3.109677 2.763987 4.430400 3.688716 8.638718 9.818455 8.750098 4.112678 3.968927 5.357749 0.000000 7.083847 9.726781 4.443517 2.873644 7.574218 5.333795 8.151816 4.104210 2.930541 5.814888 6.213064 4.316942 2.214250 6.924005 3.943978 8.494857 8.263839 5.085719 1.105360 9.405743 2.136629 3.528376 4.938593 4.665118 3.101817 2.569081 3.361300 4.932483 3.639995 8.197826 9.324623 8.007721 5.163225 4.946419 6.137793 1.790002 0.000000 8.398791 11.147475 5.810472 3.480492 8.962530 6.646412 9.561824 5.433764 4.124646 7.209139 7.595981 4.629735 2.182185 8.305047 5.215391 9.911546 9.598208 5.014103 1.105598 10.805502 3.648017 4.581933 5.530386 4.817342 2.477426 2.516391 4.366751 6.087908 5.097564 9.378394 10.676139 9.408079 5.226979 4.495277 6.036306 1.791838 1.779135 0.000000 2.258124 3.801003 5.050544 8.036506 4.504572 6.017819 2.091028 6.145736 7.557947 3.908881 4.697136 8.242409 9.384525 2.487512 5.400217 3.362758 5.831027 8.603473 9.519787 1.099708 7.816839 8.241740 7.431350 9.161765 9.910718 10.057372 6.318716 4.680829 5.786803 6.451180 5.839236 6.452323 7.852907 9.528381 8.920942 9.050942 9.242952 10.604986 0.000000 3.576614 2.681083 5.700131 8.742350 4.060080 6.066818 2.127630 6.530203 8.008516 4.377630 4.698480 8.909004 10.122586 3.233620 6.378644 2.729235 5.117434 9.500835 10.348467 1.102145 8.281900 8.498449 7.996194 9.692465 10.754339 10.636131 7.354123 5.895407 6.660478 5.934271 4.870937 5.656709 8.903311 10.482095 9.761743 10.043520 9.951858 11.444169 1.810965 0.000000 3.557593 2.692261 5.695784 8.484727 4.059988 6.059578 2.128681 6.522828 8.001770 4.377521 4.696918 8.397195 9.930978 3.225934 6.384512 2.734361 5.115957 8.765110 10.325075 1.102293 8.464758 8.514054 7.443464 9.209751 10.404150 10.514127 7.199134 5.796768 6.937037 5.657469 4.867425 5.931756 8.126494 9.788529 8.872030 9.955213 10.112640 11.427809 1.809727 1.785735 0.000000 0.6545693 0.1801885 0.1603863 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11589 LenP2D= 36649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.02D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -930.561002998272 -930.278535229905 0.282467768368 -930.866825200101 -0.588289970196 -930.959961304983 -0.093136104882 -930.998158026392 -0.038196721410 -931.009362629812 -0.011204603420 -931.010524875346 -0.001162245533 -931.010613525880 -0.000088650535 -931.010629412597 -0.000015886717 -931.010699215602 -0.000069803004 -931.010698182723 0.000001032879 -931.010699874701 -0.000001691978 -931.010699927064 -0.000000052363 -931.010699987453 -0.000000060389 -931.010699991776 -0.000000004323 -931.010699991940 -0.000000000165 -931.010699991966 -0.000000000025 -931.010699991999 -0.000000000034 -931.010699992 18 9.268789930462e+02 -5.437251134732e+03 1.945781010718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00991784e+00 -2.97913591e-02 2.23534616e-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 38 39 40 41 8 8 7 7 7 7 7 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 1 1 0.008414210 0.071188886 -0.033891204 -0.061603183 -0.025109641 0.000452449 -0.004429676 -0.003478382 -0.002570938 0.008118665 -0.013664709 0.008045801 0.006443459 -0.000473303 0.001249958 0.004107511 0.003451234 -0.001284577 -0.002215679 -0.006013829 0.002595779 -0.014676232 -0.014668373 0.006653355 0.002462146 0.008368596 0.000602354 -0.001678217 -0.014637637 0.006988138 0.000581545 0.019342754 -0.008240218 -0.009223466 0.006586965 -0.000980682 -0.003183837 0.004090757 -0.010880960 -0.006375265 -0.057941519 0.027243123 0.007702029 0.012423066 -0.010420147 0.053024366 0.019227894 0.000825170 -0.001619030 -0.001173616 0.000319484 -0.000516654 -0.000877362 -0.004554913 0.003129782 0.003412314 0.000276879 -0.000090609 0.001467327 -0.000736411 -0.000066285 -0.003798722 -0.005930541 -0.002782416 0.001744572 -0.002824191 0.004806475 0.003346632 0.001520338 0.002370408 -0.001348805 0.003262122 -0.004174188 0.000584036 0.005386335 -0.000539220 -0.003690832 0.002362816 -0.004265624 -0.002317975 0.005605558 0.000547644 -0.006120031 0.006540586 0.000014846 -0.000042919 0.001021981 0.000499798 0.001209534 -0.000084619 0.003645055 0.005567245 -0.002061721 0.000620322 0.000958026 -0.000844441 -0.003595222 0.002685852 0.000520085 0.005846241 0.000152297 -0.000661276 0.000174406 -0.005273242 -0.004018606 -0.001655520 0.001225444 -0.004096135 -0.001347755 0.000351385 0.005680556 0.006035130 0.001066557 0.001987180 0.004200919 -0.004956799 0.003293393 0.000724848 -0.001675920 0.000324361 0.000568273 -0.001187756 0.001323778 0.071188886 0.013082830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -931.023324259125 -931.023409272922 -0.000085013797 -931.023406756631 0.000002516291 -931.023424206695 -0.000017450064 -931.023424579288 -0.000000372594 -931.023424652991 -0.000000073703 -931.023424773522 -0.000000120530 -931.023424798053 -0.000000024531 -931.023424798788 -0.000000000736 -931.023424798891 -0.000000000103 -931.023424798926 -0.000000000035 -931.023424799 11 9.266503185994e+02 -5.426112952359e+03 1.940215619622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V -18.744703 -18.741036 -14.077402 -14.064231 -14.056339 -14.006719 -14.004317 -10.037745 -10.019105 -9.980867 -9.980334 -9.951518 -9.944558 -9.934376 -9.930456 -9.929935 -9.925041 -9.919994 -9.896148 -9.889450 -0.983006 -0.960901 -0.949361 -0.892053 -0.855498 -0.849405 -0.827262 -0.734196 -0.696579 -0.692689 -0.667084 -0.661576 -0.647554 -0.628910 -0.587064 -0.580342 -0.569760 -0.537039 -0.528102 -0.510353 -0.481626 -0.457178 -0.454602 -0.440841 -0.437289 -0.420145 -0.416766 -0.413471 -0.402753 -0.402361 -0.393745 -0.384599 -0.378377 -0.370070 -0.368088 -0.365013 -0.360887 -0.350485 -0.348660 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2.200996 1.977784 2.175316 1.744576 2.332481 2.126907 2.455907 1.962451 2.331897 2.772818 1.905295 2.624063 2.444043 2.179262 2.964440 2.175808 2.273400 2.201215 2.107800 2.265983 2.369958 2.315619 2.340780 2.381480 2.405946 2.354351 2.617674 2.590002 2.631280 2.614234 2.584326 2.792035 2.698637 2.791074 2.809659 2.898774 3.015398 2.924748 2.862726 2.898977 2.937726 2.813237 2.874662 2.873852 2.720809 2.773293 2.709716 2.629764 2.683400 2.677773 2.696009 2.565154 2.783022 2.594211 2.560834 2.746946 2.581095 2.584340 2.765612 2.691503 2.833348 2.854114 2.727886 2.792169 2.812322 2.680063 2.943882 2.898298 2.898180 2.893222 2.780256 3.226272 3.758245 3.944575 4.070183 3.967199 4.291718 5.193809 5.199298 57.402764 57.400295 57.407624 57.406071 57.397435 57.399949 57.399511 57.395611 57.400185 57.379974 57.383804 57.390143 57.396292 80.073795 80.071762 80.072219 80.072265 80.068736 105.844476 105.842986 9.266503185994D+02 PT4111.600S 2018-01-27T20:23:49.000+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 38 39 40 41 O O N N N N N 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 H H -0.249249 -0.234336 -0.163954 -0.134412 -0.185563 -0.089705 -0.232048 0.194334 -0.452253 0.096827 0.071684 -0.318438 -0.302950 0.150409 -0.651391 0.195829 -0.619359 -0.693409 -0.694890 -0.607538 0.213574 0.243324 0.234410 0.195863 0.207029 0.192305 0.270149 0.285369 0.229962 0.244053 0.269301 0.245005 0.228190 0.210908 0.220256 0.229361 0.213889 0.222329 0.268491 0.248397 0.248244 0.00000 -14.00672 -14.00432 -10.03775 -10.01910 -9.98087 -9.98033 -9.95152 -9.94456 -9.93438 -9.93046 -9.92993 -9.92504 -9.91999 -9.89615 -9.88945 -0.98301 -0.96090 -0.94936 -0.89205 -0.85550 -0.84941 -0.82726 -0.73420 -0.69658 -0.69269 -0.66708 -0.66158 -0.64755 -0.62891 -0.58706 -0.58034 -0.56976 -0.53704 -0.52810 -0.51035 -0.48163 -0.45718 -0.45460 -0.44084 -0.43729 -0.42014 -0.41677 -0.41347 -0.40275 -0.40236 -0.39375 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85918 0.97075 0.87058 1.29297 1.02570 1.05718 0.45336 0.25015 0.36974 1.13251 0.85919 0.97165 0.85955 1.06420 1.20710 1.11185 0.25982 0.39338 0.41088 1.15921 0.83095 0.83063 0.72200 0.97673 1.00697 1.09414 0.09647 0.11975 0.33745 1.15946 0.83084 0.83251 0.77034 0.91996 1.09883 0.97125 0.11038 0.28070 0.15076 1.15913 0.83108 0.82094 0.70898 0.96983 1.00286 1.13146 0.04219 0.14185 0.35393 1.15979 0.83025 0.88538 0.76884 0.89589 1.07882 0.94138 -0.06775 0.28284 0.30504 1.15926 0.83099 0.82699 0.72075 0.97651 0.98003 1.10801 0.11768 0.12457 0.37679 1.17439 0.81401 0.77340 0.31787 0.92182 0.80261 0.81858 -0.12659 0.13637 0.18377 1.17427 0.81411 0.72685 0.68952 0.83980 0.96759 0.85269 0.07793 0.21287 0.10233 1.17412 0.81404 0.74513 0.31883 0.83050 0.90826 0.92050 -0.05771 0.01309 0.19473 1.17424 0.81402 0.76374 0.31077 0.85244 0.89651 0.85858 -0.05406 0.12911 0.18769 1.17434 0.81423 0.73216 0.62752 0.94798 0.82619 0.85056 0.18648 0.10894 0.04750 1.17435 0.81425 0.73378 0.61334 0.79750 0.89237 0.93472 0.08306 0.10208 0.15752 1.17448 0.81389 0.78293 0.23487 0.86110 0.84910 0.79618 0.12068 0.07942 0.15637 1.17421 0.81434 0.73401 0.73336 0.95550 0.79291 0.95529 0.17617 0.10026 0.20981 1.17443 0.81436 0.78495 0.16476 0.85926 0.83750 0.80891 0.06324 0.13341 0.16174 1.17423 0.81436 0.73566 0.70886 0.99512 0.76716 0.93319 0.19854 0.09744 0.19219 1.17425 0.81434 0.72634 0.68084 0.91688 0.92226 0.86750 0.21812 0.22442 0.13621 1.17425 0.81435 0.72613 0.68519 0.91859 0.86989 0.91846 0.21748 0.13496 0.22251 1.17423 0.81434 0.73553 0.70197 0.81374 0.94382 0.93509 0.09943 0.18318 0.20084 0.51248 0.27212 0.50782 0.25422 0.51645 0.24559 0.51210 0.29881 0.51739 0.27080 0.51235 0.30030 0.50344 0.22358 0.50364 0.21132 0.50985 0.25692 0.50933 0.24557 0.50336 0.22569 0.50933 0.24480 0.50890 0.26460 0.51267 0.28018 0.50895 0.27542 0.50921 0.26707 0.51315 0.27593 0.50878 0.27247 0.50402 0.22777 0.50860 0.24156 0.50864 0.24194 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 38 39 40 41 O O N N N N N 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 H H -0.282130 -0.270126 -0.174311 -0.125038 -0.162255 -0.080483 -0.221575 0.183769 -0.457961 0.138503 0.066956 -0.315907 -0.302965 0.130983 -0.645858 0.197434 -0.616747 -0.681172 -0.681807 -0.602176 0.215399 0.237959 0.237963 0.189086 0.211810 0.187345 0.272981 0.285044 0.233232 0.245101 0.270950 0.245863 0.226503 0.207148 0.215632 0.223720 0.210916 0.218742 0.268209 0.249844 0.249415 0.00000 2.11310242e+00 -6.91942769e-02 3.50088945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3710 -0.1759 0.8898 5.4470 -119.8928 -123.2003 -119.0940 -0.8431 0.6238 4.0749 0.8362 -2.4713 1.6351 -0.8431 0.6238 4.0749 72.9176 -13.2396 -0.3043 -0.6299 44.4173 -2.8146 -18.8513 0.2424 11.5191 6.4814 -7016.1251 -1551.2878 -800.3488 -384.8048 72.4842 -33.5495 115.7972 -2.1693 109.9211 -1454.0163 -1252.4935 -388.2036 30.6682 -43.4045 -26.3260 0 -931.0234248 8.906E-9 5.321E-5 0.6217039,-1.8373257,1.2156218,-0.6268599,0.4637826,3.0295865 C01 [X(C13H21N5O2)] 2.1131024 -0.0691943 0.3500889 @ 0.000043415 -0.000166666 0.000019201 0.000002934 -0.000026568 0.000009009 -0.000008423 -0.000135691 0.000002354 -0.000015161 -0.000019395 -0.000006239 -0.000042883 0.000023565 -0.000030290 0.000009725 0.000014267 0.000173758 -0.000029339 0.000009122 -0.000047816 0.000009039 0.000088112 -0.000093796 0.000061663 -0.000057706 -0.000110161 0.000106224 0.000191210 -0.000073144 0.000008683 -0.000169617 0.000006311 0.000069838 0.000043975 0.000012558 -0.000087995 -0.000052559 0.000015264 -0.000139538 0.000037121 0.000104746 -0.000042998 0.000064129 0.000083966 0.000039787 0.000195931 -0.000066278 -0.000001997 -0.000034738 0.000011496 0.000026308 0.000007389 0.000060525 -0.000013664 0.000016203 0.000031117 -0.000020323 0.000000773 -0.000013097 -0.000020559 0.000023181 0.000068898 0.000031546 -0.000000863 0.000039034 -0.000019638 -0.000043465 -0.000028390 -0.000023457 -0.000008771 -0.000024496 0.000042663 0.000006912 -0.000012998 0.000009641 0.000029542 -0.000022000 0.000010991 -0.000001455 -0.000030667 0.000003303 0.000006020 -0.000042379 -0.000017841 -0.000005667 -0.000008578 0.000008030 0.000006538 -0.000010449 -0.000001587 -0.000003622 0.000010023 -0.000004737 0.000013999 0.000013833 0.000025903 -0.000027166 -0.000012352 -0.000040098 -0.000021123 -0.000025726 -0.000012364 0.000016300 0.000005113 0.000011605 -0.000007364 0.000026433 0.000016389 0.000002059 -0.000035754 -0.000015120 0.000013710 -0.000016240 0.000006755 -0.000004800 0.000004752 0.000006717 -0.000007832 0.000012228 0.000006564 -0.000014991 0.000000230 258.17139999999984 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000248224 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3819.inp" -scrdir="/scratch/" chk=000248224-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 000248224 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 16 16 14 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 2 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 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 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| 0.000231 0.000078 0.102505 0.027078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.2235754892 242 564 242 75 75 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 41 41 41 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 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716608 0.000000 3.133953 5.463409 0.000000 6.048781 8.032881 3.143295 0.000000 4.201644 2.347385 3.564414 5.830113 0.000000 4.735368 4.814668 2.286376 3.571836 2.474801 0.000000 2.372121 2.345122 3.755191 6.683568 2.415210 4.115635 0.000000 4.429411 5.759665 1.388992 2.492454 3.529193 1.368663 4.533844 0.000000 5.684137 7.222256 2.553547 1.493140 4.938581 2.535629 6.026009 1.502431 0.000000 2.428130 4.096894 1.404247 4.372794 2.441863 2.308348 2.378071 2.242039 3.694321 0.000000 3.696052 3.589868 2.232587 4.523446 1.387424 1.385170 2.739851 2.174850 3.633925 1.405085 0.000000 6.466980 7.876256 3.775083 1.494331 5.734657 3.677299 6.785425 3.033401 2.468720 4.699370 4.608729 0.000000 7.306878 9.474745 4.440732 1.491628 7.237980 4.882945 8.100996 3.799674 2.466040 5.752696 5.922609 2.482946 0.000000 1.271973 3.699644 2.592439 5.620334 2.931076 3.678723 1.441273 3.662195 5.072294 1.440254 2.504567 5.913493 6.980491 0.000000 3.185612 6.631109 1.475244 3.280631 4.947083 3.710109 4.623646 2.562176 3.115154 2.569634 3.671826 4.205955 4.290244 3.233048 0.000000 3.709121 1.264484 4.200669 6.840752 1.414072 3.736564 1.426056 4.561662 6.045800 2.832873 2.423085 6.778621 8.278390 2.568396 5.375068 0.000000 5.676658 2.830382 4.699827 6.434604 1.475088 2.961926 3.778981 4.278988 5.475163 3.789318 2.485417 6.167053 7.769607 4.406000 6.154252 2.499372 0.000000 6.829709 8.635047 4.615194 2.528338 6.696861 4.940413 7.402080 4.243597 3.819885 5.490010 5.625969 1.539594 3.160492 6.478398 4.730225 7.558168 7.242649 0.000000 7.327226 10.060355 4.706558 2.537400 7.898679 5.630087 8.457170 4.376741 3.148229 6.105941 6.524368 3.838901 1.540399 7.204204 4.145770 8.819775 8.591062 4.348933 0.000000 2.808283 2.722362 5.059482 8.027306 3.742973 5.596797 1.481192 5.964716 7.441111 3.751018 4.219841 8.123845 9.431616 2.500481 5.694866 2.454078 4.953374 8.599719 9.704433 0.000000 5.851749 7.756394 2.855272 2.112587 5.535573 3.250368 6.424146 2.142665 1.105998 4.087299 4.214908 3.405715 2.575447 5.376503 3.065254 6.561129 6.146316 4.623486 2.698515 7.787518 0.000000 6.526823 7.403417 3.416649 2.180865 5.059511 2.592122 6.534705 2.113418 1.114958 4.333242 3.914111 2.720792 2.868659 5.765754 4.183243 6.317188 5.291659 4.230833 3.766271 7.996994 1.788899 0.000000 5.832363 6.827557 3.278936 2.108596 4.725488 2.875832 5.870354 2.531599 2.529538 3.936324 3.695866 1.104975 3.400699 5.141138 4.032801 5.767853 5.149260 2.165151 4.636826 7.220454 3.596063 2.743068 0.000000 7.457225 8.431333 4.645191 2.162797 6.232929 4.092231 7.574755 3.664530 2.882723 5.519464 5.200575 1.118872 2.680363 6.806863 5.183129 7.398046 6.422239 2.192524 4.196746 8.958013 3.797902 2.702726 1.780645 0.000000 7.840429 10.084034 5.141931 2.102820 7.896731 5.624117 8.697178 4.588699 3.387996 6.412839 6.613350 2.550516 1.103973 7.573979 4.912694 8.901761 8.424059 2.697970 2.158873 9.987660 3.638779 3.753100 3.620202 2.695071 0.000000 8.053358 9.786585 5.031154 2.162389 7.476866 5.025938 8.618161 4.134207 2.664398 6.275367 6.225143 2.894928 1.119860 7.598169 5.097893 8.635240 7.816794 3.813623 2.189890 10.010366 2.759091 2.623769 3.759095 2.663257 1.782151 0.000000 4.108273 7.423453 2.099167 2.533503 5.606265 4.037293 5.502970 2.752181 2.837514 3.359382 4.275776 3.516844 3.415102 4.145093 1.101751 6.165049 6.699823 3.882820 3.311982 6.604376 2.857156 3.946101 3.597277 4.515949 3.916230 4.344745 0.000000 2.428709 6.476572 2.102368 4.174859 5.118214 4.363428 4.281366 3.402627 4.141029 2.689539 4.005417 4.905648 5.213146 2.844717 1.099971 5.266765 6.456223 5.187852 5.052183 5.136405 4.163147 5.190326 4.641788 5.954213 5.705758 6.090150 1.819226 0.000000 3.619265 7.098007 2.129584 3.793893 5.443002 4.178118 5.102529 3.031847 3.394464 3.146706 4.191853 4.948408 4.554308 3.743731 1.105284 5.861269 6.620865 5.592640 4.091287 6.120529 2.977592 4.420321 4.863827 5.828123 5.307864 5.274847 1.805302 1.789038 0.000000 6.135430 3.594235 4.848214 6.096480 2.123114 2.930513 4.406357 4.250068 5.299235 4.120794 2.788387 5.600506 7.418059 4.885691 6.307321 3.226383 1.102901 6.630693 8.404516 5.618432 6.118600 5.021132 4.568329 5.753185 7.972601 7.427807 6.686683 6.656892 6.891277 0.000000 6.099786 2.314742 5.598355 7.490406 2.089272 4.030560 3.934345 5.314910 6.557426 4.531118 3.367576 7.176234 8.847543 4.863342 7.015708 2.515827 1.099596 8.171976 9.657821 4.844688 7.211244 6.391171 6.128608 7.441695 9.480820 8.911670 7.622360 7.203030 7.481775 1.807562 0.000000 6.150715 3.580789 4.861066 6.460109 2.123829 2.953315 4.406735 4.269971 5.318612 4.126730 2.796550 6.352076 7.682668 4.894625 6.309352 3.220428 1.102951 7.586574 8.442935 5.617867 5.871683 5.003463 5.432008 6.507650 8.434753 7.609186 6.862204 6.750320 6.620213 1.790888 1.806879 0.000000 6.049219 8.303472 4.206811 2.772464 6.510734 4.977622 6.858676 4.178611 4.012403 5.041958 5.424790 2.182679 3.573740 5.854404 4.125403 7.200610 7.257156 1.104082 4.466146 7.955404 4.727079 4.655442 2.516853 3.109740 3.211924 4.428151 3.298233 4.398700 5.066902 6.754486 8.140709 7.681325 0.000000 7.651429 9.695333 5.377990 2.852942 7.710783 5.809699 8.392175 4.991988 4.293167 6.389627 6.581247 2.211097 2.933314 7.388645 5.287320 8.593470 8.246710 1.105011 4.042477 9.584322 4.934382 4.683102 3.105074 2.572055 2.130112 3.586824 4.308760 5.790058 6.036668 7.638907 9.204965 8.519770 1.787819 0.000000 7.341806 8.694670 5.306300 3.475647 6.870286 5.335333 7.677069 4.885964 4.614093 5.980337 5.965294 2.182150 4.138011 6.913475 5.591183 7.716786 7.284017 1.105603 5.413830 8.838037 5.523394 4.864893 2.487746 2.520381 3.629892 4.636025 4.837350 5.962189 6.517768 6.548423 8.143602 7.720657 1.793447 1.781978 0.000000 6.813602 9.978822 4.534147 2.784680 7.941406 5.855206 8.195308 4.521421 3.566473 5.924440 6.557005 4.037140 2.185243 6.862344 3.683065 8.720155 8.789695 4.255723 1.104281 9.344084 3.179461 4.397083 4.774094 4.629298 2.513369 3.109678 2.763987 4.430400 3.688716 8.638718 9.818455 8.750098 4.112678 3.968927 5.357749 0.000000 7.083847 9.726780 4.443517 2.873644 7.574218 5.333794 8.151816 4.104209 2.930540 5.814888 6.213064 4.316942 2.214250 6.924005 3.943977 8.494857 8.263839 5.085719 1.105360 9.405742 2.136628 3.528376 4.938592 4.665117 3.101817 2.569081 3.361299 4.932482 3.639995 8.197825 9.324622 8.007720 5.163224 4.946419 6.137792 1.790002 0.000000 8.398790 11.147475 5.810472 3.480492 8.962530 6.646412 9.561824 5.433764 4.124646 7.209139 7.595981 4.629735 2.182185 8.305047 5.215390 9.911547 9.598209 5.014103 1.105598 10.805501 3.648017 4.581933 5.530386 4.817342 2.477426 2.516391 4.366751 6.087908 5.097564 9.378394 10.676139 9.408079 5.226980 4.495277 6.036306 1.791838 1.779135 0.000000 2.258125 3.801003 5.050543 8.036506 4.504573 6.017820 2.091027 6.145735 7.557946 3.908881 4.697136 8.242409 9.384525 2.487512 5.400217 3.362757 5.831027 8.603472 9.519787 1.099708 7.816839 8.241740 7.431350 9.161764 9.910718 10.057372 6.318716 4.680829 5.786802 6.451180 5.839235 6.452323 7.852906 9.528382 8.920942 9.050942 9.242952 10.604985 0.000000 3.576614 2.681083 5.700131 8.742350 4.060080 6.066819 2.127630 6.530203 8.008516 4.377630 4.698480 8.909004 10.122586 3.233621 6.378644 2.729235 5.117434 9.500835 10.348468 1.102146 8.281900 8.498449 7.996194 9.692465 10.754339 10.636131 7.354123 5.895408 6.660478 5.934271 4.870936 5.656709 8.903312 10.482096 9.761743 10.043521 9.951858 11.444169 1.810965 0.000000 3.557593 2.692261 5.695783 8.484727 4.059989 6.059579 2.128681 6.522828 8.001770 4.377521 4.696918 8.397195 9.930978 3.225933 6.384512 2.734362 5.115957 8.765110 10.325075 1.102294 8.464758 8.514054 7.443463 9.209750 10.404151 10.514126 7.199134 5.796768 6.937037 5.657469 4.867425 5.931756 8.126494 9.788529 8.872030 9.955213 10.112640 11.427808 1.809727 1.785735 0.000000 C13H21N5O2 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 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:18,19,15,17,20,12,13,9,8,10,11,14,16,6,3,5,7,4,1,2/E:(1,2)(6,7)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:41O1O1NNNN2NC3CC3C3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s4s8;s3;s5s6s10;s4;s4;s1s7s10;s3;s2s5s7;s5;s12;s13;s7;s9;s9;s12;s12;s13;s13;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6545693 0.1801885 0.1603863 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= 13203 NPrTT= 66913 LenC2= 11589 LenP2D= 36649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.02D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -930.565590970022 -930.160820178057 0.404770791966 -930.862823209840 -0.702003031784 -930.967990380455 -0.105167170615 -931.005116187783 -0.037125807328 -931.021737579856 -0.016621392073 -931.023288708713 -0.001551128856 -931.023413760093 -0.000125051380 -931.023436877522 -0.000023117429 -931.023468166841 -0.000031289319 -931.023464442118 0.000003724724 -931.023469017864 -0.000004575746 -931.023468948215 0.000000069649 -931.023469075356 -0.000000127141 -931.023469082747 -0.000000007391 -931.023469083206 -0.000000000459 -931.023469083250 -0.000000000045 -931.023469083281 -0.000000000031 -931.023469083 18 9.266500878615e+02 -5.426112605393e+03 1.940215472959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469298. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.00D+02 1.31D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.52D+02 3.01D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.99D-01 5.91D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.50D-04 1.68D-03. 76 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.24D-08 1.89D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.31D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.55D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.185 -2.166 185.808 14.006 4.927 127.526 395.105 -6.814 393.918 32.984 27.236 204.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3619.400S 2018-01-27T20:39:06.000+01:00 -18.74470 -18.74104 -14.07741 -14.06424 -14.05634 -14.00673 -14.00430 -10.03775 -10.01910 -9.98088 -9.98034 -9.95153 -9.94456 -9.93439 -9.93045 -9.92994 -9.92505 -9.91999 -9.89615 -9.88945 -0.98301 -0.96091 -0.94936 -0.89206 -0.85550 -0.84940 -0.82727 -0.73420 -0.69658 -0.69269 -0.66709 -0.66158 -0.64755 -0.62891 -0.58707 -0.58034 -0.56976 -0.53704 -0.52811 -0.51035 -0.48163 -0.45718 -0.45460 -0.44084 -0.43729 -0.42015 -0.41677 -0.41347 -0.40275 -0.40236 -0.39375 -0.38460 -0.37838 -0.37007 -0.36809 -0.36501 -0.36089 -0.35049 -0.34866 -0.34290 -0.33995 -0.33966 -0.33630 -0.32431 -0.32078 -0.30899 -0.29756 -0.27893 -0.24556 -0.24460 -0.23488 -0.22955 -0.21186 -0.19401 -0.17990 -0.07150 -0.02515 -0.01273 0.06276 0.06425 0.07178 0.07571 0.07920 0.08567 0.08937 0.09363 0.10171 0.10414 0.10873 0.11682 0.11724 0.12701 0.13110 0.13862 0.14227 0.14616 0.15239 0.15451 0.15949 0.16630 0.16935 0.17256 0.17479 0.17891 0.18040 0.18142 0.18552 0.18893 0.19730 0.19896 0.20140 0.20526 0.21251 0.21755 0.22463 0.22895 0.24206 0.24415 0.24865 0.25595 0.26207 0.27164 0.27804 0.28583 0.28974 0.29628 0.29747 0.30145 0.30931 0.31313 0.32802 0.32975 0.33504 0.33863 0.34940 0.35677 0.36078 0.37335 0.37594 0.38275 0.38895 0.39903 0.40377 0.41338 0.42324 0.42806 0.43854 0.45157 0.45598 0.46683 0.47158 0.47441 0.48455 0.50626 0.51224 0.51712 0.53046 0.54321 0.55248 0.59217 0.60144 0.61442 0.62107 0.65002 0.66384 0.69526 0.70134 0.72959 0.74189 0.77394 0.77947 0.78644 0.80699 0.81994 0.82406 0.84275 0.85716 0.86822 0.87767 0.89107 0.89146 0.90411 0.90759 0.92199 0.93648 0.94202 0.97848 0.98543 1.00036 1.02649 1.03151 1.04140 1.05060 1.06023 1.06406 1.08208 1.08713 1.08852 1.09229 1.11142 1.11908 1.12844 1.15817 1.16168 1.16670 1.18275 1.20008 1.20577 1.21751 1.24521 1.26008 1.28011 1.29547 1.36938 1.40227 1.44788 1.44884 1.49029 1.52515 1.54700 1.68178 1.71729 22.36244 22.40441 22.47056 22.52040 22.54743 22.55563 22.56045 22.56606 22.60015 22.62771 22.64164 22.65269 22.70497 31.47463 31.49793 31.50441 31.52591 31.57324 41.55487 41.56535 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 38 39 40 41 O O N N N N N 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 H H -0.282136 -0.270167 -0.174189 -0.125036 -0.162485 -0.080484 -0.221709 0.183865 -0.457982 0.138133 0.067046 -0.316025 -0.302922 0.131129 -0.646064 0.197646 -0.616572 -0.681186 -0.681670 -0.602014 0.215427 0.237942 0.237988 0.189126 0.211787 0.187347 0.273045 0.285095 0.233288 0.245069 0.270916 0.245841 0.226516 0.207163 0.215646 0.223693 0.210877 0.218717 0.268160 0.249805 0.249375 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 19 20 O O N N N N N C C C C C C C C C C C C C -0.282136 -0.270167 -0.174189 -0.125036 -0.162485 -0.080484 -0.221709 0.183865 -0.004613 0.138133 0.067046 0.111089 0.096212 0.131129 0.145363 0.197646 0.145254 -0.031861 -0.028383 0.165326 0.00000 -2.10792892e+00 -2.50339176e-01 -2.92860403e-01 2.50185089e+02 -2.16557349e+00 1.85807776e+02 1.40056955e+01 4.92683470e+00 1.27525784e+02 -2.2039 -0.0008 -0.0005 0.0002 5.1596 6.7039 25.9768 35.6850 48.4614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9707 35.6534 48.4294 72.5535 75.1307 79.4098 92.7328 108.2237 124.1770 132.2649 134.0247 141.0635 167.2952 190.9351 220.1441 232.0711 240.7794 246.2822 281.9845 290.8448 296.8573 320.8977 339.4850 358.9687 381.4834 386.6775 411.1620 425.1041 453.8632 475.1019 498.7656 534.1231 628.6288 655.6761 680.9624 704.6948 717.6719 745.6932 752.1782 777.2551 789.3014 800.9147 804.5849 903.7627 942.2984 960.5015 982.6775 986.8595 1030.5782 1054.7074 1058.7511 1072.7920 1086.1240 1109.1164 1130.6774 1132.3350 1134.6080 1155.2606 1162.9506 1192.9917 1193.8830 1213.2654 1227.8264 1239.0490 1271.0497 1280.0942 1287.5448 1300.0175 1348.6313 1362.6566 1364.4850 1373.7987 1389.4795 1390.7569 1391.7759 1413.6844 1426.5815 1445.4021 1457.3523 1463.8349 1466.8028 1470.0698 1472.5276 1474.5919 1475.2071 1477.5584 1478.6919 1478.9900 1483.0101 1486.7989 1492.1393 1497.3043 1509.0388 1571.7548 1612.8283 1647.2899 2860.8765 2874.5228 2913.1689 2981.9951 2986.1055 2991.4668 3006.4143 3012.4776 3027.7749 3034.5067 3044.7022 3074.8983 3079.6553 3085.8766 3088.3023 3091.1059 3094.9417 3104.2492 3128.9676 3138.2756 3138.4067 3.6130 4.0267 3.3238 1.1656 1.8915 2.0996 3.7415 2.9554 1.1435 1.8232 1.3999 3.1362 3.2981 1.3994 1.5585 3.1808 4.7506 2.9328 2.4056 2.2802 2.4895 4.2880 3.0180 3.2664 7.5136 8.4076 5.4959 3.6602 4.0008 3.2531 5.5556 5.3091 5.4014 8.9738 7.7758 10.9201 5.5700 10.5348 3.1248 4.4962 2.0949 1.2788 1.5872 1.9655 2.8732 4.7767 2.0359 2.3700 2.7888 2.9791 2.5224 1.8766 2.1735 1.9410 1.2975 1.3046 1.3130 1.9399 2.2439 2.7865 2.4847 4.9791 2.6148 1.7242 4.8779 1.1423 1.1935 6.6844 1.6947 1.6929 1.7316 1.4152 1.9024 1.2247 1.2859 1.2975 1.2522 2.1953 1.1055 1.7852 1.1838 1.0659 1.1823 1.0694 1.0818 1.0443 1.0627 1.0621 1.1352 1.1340 1.1003 1.4651 1.9785 7.8892 10.6670 9.9352 1.0723 1.0713 1.0686 1.0363 1.0358 1.0355 1.0336 1.0328 1.0888 1.0887 1.0884 1.0978 1.0978 1.0997 1.1004 1.1004 1.1024 1.1021 1.1030 1.1023 1.1012 0.0014 0.0030 0.0046 0.0036 0.0063 0.0078 0.0190 0.0204 0.0104 0.0188 0.0148 0.0368 0.0544 0.0301 0.0445 0.1009 0.1623 0.1048 0.1127 0.1136 0.1293 0.2602 0.2049 0.2480 0.6442 0.7407 0.5474 0.3897 0.4856 0.4326 0.8143 0.8924 1.2576 2.2730 2.1244 3.1951 1.6903 3.4514 1.0416 1.6004 0.7690 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