Gaussian 09 GINC-KIMIK2025 CBGUSER 000210424 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17169.inp" -scrdir="/scratch/" chk=000210424.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 000210424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 11 12 11 12 31 5 6 7 9 8 16 17 11 18 19 12 20 21 10 22 23 24 25 26 13 27 28 14 29 30 15 32 33 34 35 36 1.2123 1.2123 1.4247 1.4253 1.0312 1.5493 1.5512 1.5466 1.5341 1.5338 1.1076 1.1088 1.5046 1.1122 1.1117 1.5042 1.1119 1.1131 1.5353 1.1072 1.108 1.0962 1.0968 1.0963 1.5344 1.1071 1.1073 1.5353 1.1071 1.1071 1.5269 1.1077 1.1077 1.0959 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 11 11 18 4 4 4 12 12 20 5 5 5 10 10 22 4 4 4 24 24 25 8 8 8 13 13 27 1 1 3 2 2 3 10 10 10 14 14 29 13 13 13 15 15 32 14 14 14 34 34 35 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 31 31 6 7 9 7 9 9 8 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 3 6 6 3 7 7 14 29 30 29 30 30 15 32 33 32 33 33 34 35 36 35 36 36 125.2965 117.3394 117.3211 107.8238 110.0533 110.7658 108.3243 109.5488 110.2563 114.1324 109.7085 108.886 109.2211 109.0998 105.4279 114.2046 110.2096 110.5765 108.5298 108.1221 104.7395 114.3945 110.3917 110.1181 108.3874 108.5023 104.5626 111.1752 110.3111 110.0681 109.6097 109.6529 105.886 111.6661 111.7022 112.3177 106.9202 107.0386 106.8662 111.3232 110.0145 109.9736 109.8056 109.7988 105.7764 118.3092 124.8021 116.8729 118.1947 124.808 116.9841 111.4565 110.032 110.0448 109.7221 109.7214 105.7036 111.6706 109.896 109.8982 109.6873 109.6846 105.8372 111.1772 111.6701 111.6684 107.3643 107.3609 107.3627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 12 12 31 31 11 11 31 31 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 13 13 13 32 32 32 33 33 33 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 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 1 6 1 6 2 7 2 7 8 16 17 8 16 17 8 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 10 22 23 10 22 23 10 22 23 1 3 1 3 1 3 2 3 2 3 2 3 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 177.7511 -3.6244 0.2072 178.8318 -178.1114 3.1452 -0.5672 -179.3105 179.0215 56.0875 -58.8232 61.057 -61.8769 -176.7877 -61.123 175.9431 61.0323 -171.5008 66.0357 -49.2914 -52.4289 -174.8925 69.7804 67.8772 -54.5863 -169.9134 169.6566 47.1021 -67.8492 52.0018 -70.5527 174.496 -67.8622 169.5833 54.632 -56.7292 62.9513 -176.9871 62.0882 -178.2313 -58.1697 -178.7905 -59.1101 60.9515 178.7195 -59.467 57.0174 -58.0819 63.7315 -179.7841 56.6815 178.495 -65.0206 -151.9465 29.5283 -28.5707 152.9041 84.5105 -94.0147 152.6413 -28.7077 -83.7219 94.9292 29.2729 -152.0761 179.8283 57.8703 -58.2506 57.6074 -64.3505 179.5286 -58.2279 179.8141 63.6933 179.9618 58.0079 -58.0764 -57.9593 -179.9132 64.0025 57.9393 -64.0146 179.9011 179.9757 -58.0643 58.0175 -57.8914 64.0686 -179.8496 57.8271 179.7871 -64.1311 -179.9851 60.1248 -60.1005 57.9348 -61.9553 177.8194 -57.904 -177.7941 61.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7728 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.37D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00297 0.00299 0.00310 0.00316 0.00380 0.00410 0.00580 0.00675 0.00987 0.01141 0.01361 0.02706 0.03239 0.03334 0.03416 0.03421 0.03482 0.03533 0.03742 0.04538 0.04766 0.04769 0.04784 0.04804 0.04829 0.04898 0.04994 0.05398 0.05452 0.05488 0.05522 0.05557 0.07342 0.08297 0.08397 0.08412 0.08435 0.08843 0.09044 0.09834 0.09874 0.10995 0.12143 0.12250 0.12267 0.12285 0.12656 0.13573 0.15817 0.15845 0.15991 0.15996 0.16000 0.16001 0.16024 0.16050 0.18947 0.20378 0.21816 0.21904 0.21914 0.22343 0.23372 0.24989 0.25881 0.26852 0.26996 0.28574 0.28874 0.28942 0.28998 0.29139 0.29679 0.30770 0.31553 0.31587 0.32317 0.32374 0.32418 0.32477 0.32761 0.32842 0.32845 0.32846 0.32890 0.32901 0.32907 0.32911 0.33015 0.33654 0.34020 0.34102 0.34127 0.34136 0.34161 0.34623 0.36229 0.41281 0.42724 0.82609 0.98872 RFO step: Lambda=-3.33010996D-08. 1 2 0.00079320 0.00000030 0.00000018 0.00000010 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 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 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 D97 D98 D99 D100 D101 2.37967 2.37999 2.67055 2.67049 1.94278 2.94724 2.94197 2.94006 2.93257 2.92059 2.10026 2.09825 2.87691 2.08613 2.09820 2.87973 2.09853 2.08391 2.92240 2.09535 2.09386 2.08950 2.08631 2.08904 2.91982 2.09825 2.09816 2.92138 2.09794 2.09797 2.91759 2.09625 2.09615 2.08903 2.09082 2.09080 2.22545 2.02944 2.02801 1.87993 1.92445 1.93408 1.88147 1.91574 1.92684 2.03644 1.89150 1.88543 1.89321 1.89537 1.85368 2.00016 1.94392 1.91298 1.86912 1.87019 1.86093 1.99943 1.91361 1.95240 1.87014 1.86059 1.86072 1.95670 1.92285 1.92261 1.89894 1.89941 1.86059 1.92912 1.94162 1.95254 1.88420 1.87908 1.87438 1.97789 1.90783 1.90701 1.90671 1.90645 1.85386 2.09640 2.16776 2.01875 2.09499 2.16296 2.02506 1.97601 1.90917 1.90922 1.90561 1.90575 1.85411 1.97175 1.90535 1.90504 1.91153 1.91205 1.85441 1.94623 1.93729 1.93743 1.88093 1.88124 1.87791 3.11619 -0.04927 0.00146 3.11919 -3.12443 0.03644 -0.00968 -3.13199 3.12386 0.98195 -1.01943 1.07509 -1.06682 -3.06820 -1.06358 3.07769 1.07631 -2.99229 1.16577 -0.88929 -0.91584 -3.04097 1.18715 1.18361 -0.94152 -2.99658 2.94865 0.84574 -1.21467 0.90083 -1.20208 3.02070 -1.19161 2.98867 0.92825 -0.96232 1.13072 -3.05611 1.11192 -3.07823 -0.98187 -3.09960 -1.00657 1.08980 3.13477 -1.03095 1.01687 -1.00739 1.11007 -3.12529 1.00005 3.11751 -1.11784 -2.65164 0.51491 -0.48618 2.68037 1.50504 -1.61159 2.67242 -0.48929 -1.48396 1.63752 0.50297 -2.65873 3.14078 1.00967 -1.01223 1.00963 -1.12148 3.13981 -1.01122 3.14085 1.11896 3.14061 1.01122 -1.01297 -1.01084 -3.14024 1.11876 1.01012 -1.11927 3.13972 -3.14147 -1.01014 1.00995 -1.01009 1.12124 3.14133 1.01017 3.14150 -1.12159 -3.13849 1.04724 -1.04054 1.01683 -1.08062 3.11478 -1.01066 -3.10812 1.08728 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00012 -0.00006 -0.00006 -0.00003 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00005 0.00001 -0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00005 -0.00013 0.00005 -0.00005 0.00002 0.00004 -0.00009 0.00002 0.00007 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00003 0.00003 0.00002 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-0.00023 0.00027 -0.00037 0.00013 -0.00051 -0.00025 -0.00037 -0.00011 0.00046 0.00038 0.00036 0.00051 0.00043 0.00042 0.00038 0.00030 0.00029 -0.00020 -0.00018 -0.00006 -0.00004 -0.00002 0.00010 -0.00029 -0.00026 -0.00014 0.00017 -0.00006 0.00004 0.00008 -0.00014 -0.00005 0.00038 0.00016 0.00026 -0.00006 -0.00005 -0.00007 -0.00001 0.00000 -0.00002 -0.00033 -0.00032 -0.00034 0.00004 0.00005 0.00006 0.00016 0.00017 0.00018 0.00011 0.00012 0.00012 0.00048 -0.00005 0.00047 -0.00006 0.00045 -0.00008 0.00028 0.00001 0.00043 0.00016 0.00033 0.00006 0.00016 0.00020 0.00017 0.00014 0.00017 0.00014 0.00014 0.00017 0.00014 0.00007 0.00007 0.00006 0.00004 0.00004 0.00003 0.00008 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00015 0.00016 0.00012 0.00015 0.00017 0.00012 0.00015 0.00016 0.00012 -0.00004 -0.00004 0.00006 0.00003 0.00003 0.00007 -0.00005 -0.00001 -0.00009 -0.00001 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00004 0.00005 0.00005 0.00007 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00004 0.00005 0.00005 0.00001 0.00000 0.00000 0.00004 0.00018 0.00010 -0.00010 -0.00015 -0.00007 0.00006 0.00009 -0.00005 0.00001 -0.00012 0.00000 0.00007 0.00000 -0.00006 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00004 0.00004 -0.00013 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00007 0.00012 -0.00003 -0.00006 0.00013 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00021 0.00029 -0.00042 0.00008 -0.00060 -0.00015 -0.00039 0.00006 0.00103 0.00090 0.00088 0.00103 0.00090 0.00087 0.00093 0.00079 0.00077 -0.00021 -0.00025 -0.00022 -0.00002 -0.00006 -0.00003 -0.00026 -0.00030 -0.00027 0.00026 0.00017 0.00015 0.00017 0.00008 0.00006 0.00046 0.00037 0.00035 -0.00030 -0.00030 -0.00032 -0.00028 -0.00029 -0.00031 -0.00055 -0.00055 -0.00057 -0.00038 -0.00042 -0.00037 -0.00021 -0.00024 -0.00019 -0.00026 -0.00030 -0.00025 0.00036 -0.00016 0.00040 -0.00012 0.00040 -0.00012 0.00036 -0.00011 0.00043 -0.00004 0.00038 -0.00009 0.00003 0.00008 0.00005 0.00004 0.00008 0.00006 0.00002 0.00006 0.00003 0.00012 0.00012 0.00010 0.00007 0.00007 0.00005 0.00011 0.00011 0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00007 0.00008 0.00005 0.00008 0.00009 0.00006 0.00006 0.00007 0.00004 2.37963 2.37995 2.67060 2.67052 1.94281 2.94730 2.94191 2.94005 2.93249 2.92058 2.10029 2.09826 2.87695 2.08616 2.09820 2.87974 2.09855 2.08389 2.92234 2.09535 2.09390 2.08955 2.08636 2.08911 2.91981 2.09826 2.09818 2.92136 2.09797 2.09799 2.91756 2.09627 2.09617 2.08907 2.09087 2.09085 2.22546 2.02943 2.02801 1.87997 1.92463 1.93418 1.88137 1.91558 1.92677 2.03650 1.89159 1.88539 1.89322 1.89525 1.85368 2.00022 1.94392 1.91292 1.86912 1.87018 1.86094 1.99948 1.91363 1.95243 1.87018 1.86046 1.86071 1.95669 1.92286 1.92261 1.89890 1.89940 1.86063 1.92912 1.94161 1.95255 1.88420 1.87909 1.87437 1.97785 1.90781 1.90702 1.90671 1.90647 1.85388 2.09633 2.16788 2.01872 2.09493 2.16309 2.02498 1.97600 1.90917 1.90921 1.90562 1.90574 1.85413 1.97173 1.90535 1.90503 1.91154 1.91206 1.85443 1.94620 1.93730 1.93743 1.88093 1.88125 1.87793 3.11598 -0.04897 0.00104 3.11927 -3.12503 0.03628 -0.01007 -3.13194 3.12490 0.98285 -1.01856 1.07612 -1.06592 -3.06733 -1.06265 3.07849 1.07708 -2.99249 1.16552 -0.88951 -0.91586 -3.04103 1.18712 1.18335 -0.94183 -2.99686 2.94891 0.84592 -1.21452 0.90100 -1.20200 3.02076 -1.19115 2.98904 0.92861 -0.96262 1.13042 -3.05643 1.11163 -3.07852 -0.98217 -3.10015 -1.00712 1.08923 3.13439 -1.03137 1.01651 -1.00760 1.10983 -3.12548 0.99979 3.11721 -1.11809 -2.65128 0.51475 -0.48578 2.68025 1.50545 -1.61171 2.67277 -0.48940 -1.48353 1.63748 0.50335 -2.65882 3.14082 1.00975 -1.01218 1.00967 -1.12139 3.13986 -1.01120 3.14092 1.11899 3.14073 1.01134 -1.01288 -1.01077 -3.14017 1.11880 1.01023 -1.11916 3.13981 -3.14150 -1.01018 1.00993 -1.01012 1.12121 3.14131 1.01017 3.14150 -1.12159 -3.13842 1.04732 -1.04049 1.01692 -1.08053 3.11485 -1.01061 -3.10805 1.08732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.003265 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.439237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 11 12 11 12 31 5 6 7 9 8 16 17 11 18 19 12 20 21 10 22 23 24 25 26 13 27 28 14 29 30 15 32 33 34 35 36 1.2593 1.2594 1.4132 1.4132 1.0281 1.5596 1.5568 1.5558 1.5519 1.5455 1.1114 1.1103 1.5224 1.1039 1.1103 1.5239 1.1105 1.1028 1.5465 1.1088 1.108 1.1057 1.104 1.1055 1.5451 1.1103 1.1103 1.5459 1.1102 1.1102 1.5439 1.1093 1.1092 1.1055 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 5 5 5 6 6 7 4 4 4 8 8 16 4 4 4 11 11 18 4 4 4 12 12 20 5 5 5 10 10 22 4 4 4 24 24 25 8 8 8 13 13 27 1 1 3 2 2 3 10 10 10 14 14 29 13 13 13 15 15 32 14 14 14 34 34 35 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 31 31 6 7 9 7 9 9 8 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 3 6 6 3 7 7 14 29 30 29 30 30 15 32 33 32 33 33 34 35 36 35 36 36 127.5092 116.2781 116.1963 107.7123 110.2626 110.8144 107.8 109.7637 110.3998 116.6793 108.3748 108.0274 108.4728 108.5969 106.2078 114.6005 111.3782 109.6055 107.0929 107.1539 106.6234 114.5591 109.642 111.8641 107.1511 106.6039 106.6115 112.1105 110.1709 110.1575 108.8011 108.8281 106.6042 110.5304 111.2468 111.8724 107.9567 107.6635 107.3938 113.3245 109.3105 109.2635 109.2465 109.2315 106.2183 120.1149 124.2038 115.6659 120.0343 123.9285 116.0272 113.2169 109.3877 109.3902 109.1836 109.1913 106.2325 112.9729 109.1687 109.1505 109.5227 109.5525 106.25 111.5108 110.9987 111.0064 107.7693 107.7874 107.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 12 12 31 31 11 11 31 31 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 13 13 13 32 32 32 33 33 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 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 1 6 1 6 2 7 2 7 8 16 17 8 16 17 8 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 10 22 23 10 22 23 10 22 23 1 3 1 3 1 3 2 3 2 3 2 3 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 178.5445 -2.8227 0.0834 178.7162 -179.0167 2.0877 -0.5545 -179.4501 178.9841 56.2616 -58.4092 61.5982 -61.1243 -175.7951 -60.9389 176.3387 61.6678 -171.4454 66.7937 -50.9527 -52.4737 -174.2347 68.0189 67.8157 -53.9452 -171.6917 168.9453 48.4576 -69.5953 51.6137 -68.874 173.0731 -68.2744 171.2379 53.185 -55.1369 64.7853 -175.102 63.7081 -176.3696 -56.257 -177.5942 -57.672 62.4407 179.6092 -59.0692 58.2626 -57.7191 63.6024 -179.0657 57.2989 178.6204 -64.0477 -151.9278 29.5022 -27.8562 153.5738 86.2326 -92.3374 153.1183 -28.0341 -85.0245 93.8232 28.8183 -152.3341 179.9535 57.85 -57.9963 57.8476 -64.256 179.8978 -57.9387 179.9577 64.1114 179.9438 57.9385 -58.0392 -57.917 -179.9223 64.1001 57.8758 -64.1295 179.8928 -179.9932 -57.877 57.8656 -57.8739 64.2423 179.9849 57.8786 179.9948 -64.2626 -179.8223 60.0023 -59.6187 58.2603 -61.9151 178.4639 -57.9068 -178.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85923 0.97317 0.83386 1.16845 1.23884 1.00380 0.26872 0.35302 0.35112 1.13244 0.85923 0.97333 0.83336 1.31127 1.09727 1.00247 0.40887 0.21384 0.34972 1.15927 0.83096 0.83668 0.72498 0.98553 0.97639 1.13531 0.19513 0.05855 0.47784 1.17435 0.81399 0.72170 0.49817 0.86850 0.84220 0.86635 0.00088 -0.06493 -0.11027 1.17430 0.81410 0.72118 0.65978 0.86092 0.89587 0.90289 0.04400 0.18317 0.22488 1.17423 0.81409 0.72363 0.66248 0.85829 0.91583 0.92106 0.05988 0.19015 0.23213 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0.28736 0.51546 0.26451 0.51502 0.27110 0.51499 0.27091 3.9984 -1.2187 -0.3550 4.1951 -109.5528 -106.0031 -89.8953 -2.2109 0.0823 -0.7340 -7.7358 -4.1860 11.9218 -2.2109 0.0823 -0.7340 -1.7594 -26.7729 -5.2602 30.2621 31.7870 0.4842 -24.3783 1.5417 -0.3067 -0.3470 -7060.2443 -917.2792 -323.4609 -269.2625 -30.0649 62.6201 -15.1366 11.6784 -3.8452 -1451.1376 -1165.2750 -186.2144 -12.3071 -0.0906 -1.8791 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630698 0.000000 2.317031 2.316214 0.000000 3.738300 3.740231 2.868859 0.000000 4.960813 4.998730 4.336827 1.559612 0.000000 2.461463 4.202900 2.485654 1.556823 2.516642 0.000000 4.211485 2.459859 2.491821 1.555814 2.556096 2.514979 0.000000 6.334945 5.445893 5.366683 2.643009 1.545507 3.954655 3.149146 0.000000 4.090005 4.118068 3.345788 1.551851 2.561384 2.542795 2.551854 3.151673 0.000000 7.522058 6.891646 6.760819 3.998080 2.565031 5.072865 4.557803 1.546468 4.558629 0.000000 1.259268 3.650067 1.413192 2.591269 3.910643 1.522396 2.953123 5.213756 3.145676 6.469257 0.000000 3.650529 1.259437 1.413162 2.591067 3.935916 2.944405 1.523890 4.629733 3.161921 6.071485 2.534980 0.000000 8.884265 7.688767 7.911184 5.224339 3.953952 6.463551 5.564455 2.582839 5.564650 1.545103 7.782010 7.049305 0.000000 10.100092 9.144131 9.281205 6.553204 5.145735 7.649487 6.962608 3.965555 6.961651 2.580789 9.048061 8.472121 1.545925 0.000000 11.442246 10.088844 10.467842 7.800047 6.491532 9.008071 8.077457 5.159015 8.076251 3.959579 10.351070 9.548094 2.576177 1.543922 0.000000 5.108896 5.189759 4.523290 2.181844 1.111410 2.693677 2.784315 2.170793 3.511247 2.774863 4.084568 4.140266 4.219396 5.238767 6.645460 0.000000 5.036148 5.877162 4.890736 2.176487 1.110349 2.706137 3.504626 2.171634 2.791174 2.773056 4.180270 4.741942 4.219361 5.236957 6.644728 1.776797 0.000000 2.604152 5.198271 3.345069 2.212539 2.825490 1.103934 3.494236 4.285878 2.755459 5.244429 2.127042 3.949403 6.678138 7.769822 9.168207 3.128115 2.555817 0.000000 2.933794 4.558475 2.986555 2.194659 2.668711 1.110321 2.812908 4.148238 3.503237 5.059611 2.132512 3.349598 6.509635 7.576917 8.987849 2.368205 2.933436 1.775611 0.000000 4.588729 2.924081 3.004374 2.194373 2.702219 2.820926 1.110494 3.329873 3.509631 4.500442 3.375122 2.133896 5.549936 6.828399 7.985057 2.471434 3.716798 3.848297 2.664875 0.000000 5.195616 2.595243 3.339683 2.216864 2.902942 3.495977 1.102755 2.923102 2.768778 4.367465 3.949209 2.121017 5.101036 6.573854 7.532412 3.280928 3.906874 4.373218 3.847071 1.774668 0.000000 6.588202 4.901039 5.258843 2.905377 2.190863 4.299228 2.818231 1.108811 3.534826 2.174004 5.380555 4.281162 2.803197 4.245359 5.268677 2.533245 3.096458 4.863520 4.419124 2.883602 2.332326 0.000000 6.530591 5.619739 5.575240 2.898832 2.190101 4.306176 3.528369 1.108024 2.816091 2.173774 5.451825 4.861898 2.804032 4.245414 5.269207 3.095460 2.536983 4.516476 4.746312 4.000940 3.147906 1.777453 0.000000 4.304110 5.181908 4.121543 2.198726 2.773243 2.820682 3.517956 3.430649 1.105714 4.604802 3.583442 4.167781 5.661973 6.938260 8.097972 3.776150 2.545982 2.582400 3.786158 4.358719 3.789848 4.093562 2.993254 0.000000 5.125286 4.250964 4.059843 2.206551 2.861234 3.515221 2.793149 2.868706 1.104029 4.303044 4.121294 3.531044 5.038685 6.506362 7.468668 3.874009 3.229893 3.800406 4.366331 3.771075 2.554753 3.119035 2.262832 1.787229 0.000000 3.613903 3.721548 2.824065 2.215517 3.535204 2.780265 2.841587 4.193022 1.105472 5.639935 2.804051 2.875895 6.615612 8.040068 9.119395 4.367130 3.781564 3.041852 3.834043 3.883946 3.129739 4.433400 3.853283 1.785063 1.780628 0.000000 7.599038 7.019094 6.863969 4.266550 2.788950 5.145181 4.678944 2.181760 5.140926 1.110344 6.556188 6.191870 2.179733 2.808622 4.247815 2.536041 3.092990 5.395252 4.890193 4.356276 4.621641 2.530166 3.091002 5.258169 5.026681 6.181310 0.000000 7.550245 7.537756 7.109480 4.262603 2.789359 5.152119 5.137705 2.181118 4.676357 1.110298 6.615618 6.606398 2.179505 2.808045 4.247259 3.098774 2.535010 5.086333 5.188964 5.163918 5.081353 3.090977 2.528457 4.456444 4.545107 5.779686 1.776026 0.000000 9.023119 7.809199 8.051456 5.357565 4.249107 6.683856 5.785626 2.813338 5.380265 2.181444 7.941750 7.200992 1.110184 2.179520 2.802060 4.763523 4.421112 6.828502 6.906148 5.975445 5.230764 3.129633 2.578030 5.407681 4.718312 6.403343 3.096443 2.536353 0.000000 9.064438 7.310367 7.836026 5.361147 4.249179 6.678921 5.382876 2.814171 5.789061 2.181486 7.892776 6.823213 1.110197 2.179629 2.802224 4.418473 4.763301 7.061982 6.684951 5.293577 4.785950 2.577682 3.132016 6.085731 5.184273 6.768536 2.536445 3.096299 1.775983 0.000000 2.505773 2.503029 1.028073 3.877743 5.362461 3.413403 3.417897 6.363369 4.181307 7.776708 2.083386 2.082466 8.896781 10.285045 11.445618 5.538892 5.891469 4.167693 3.875912 3.892828 4.157960 6.211410 6.524780 4.929209 4.856120 3.471151 7.880588 8.130001 9.009806 8.785929 0.000000 10.117475 9.636868 9.534477 6.714327 5.257830 7.698761 7.351784 4.250247 7.035804 2.806884 9.149638 8.859697 2.178663 1.109289 2.181488 5.414158 5.111722 7.660598 7.660517 7.279422 7.064911 4.777238 4.434417 6.837337 6.665547 8.135136 3.129818 2.576815 2.533353 3.093627 10.550966 0.000000 10.153930 9.237270 9.353048 6.716814 5.257485 7.694083 7.039111 4.250438 7.352580 2.806486 9.106813 8.555374 2.178386 1.109236 2.181833 5.112994 5.409788 7.868879 7.461446 6.731029 6.742150 4.435232 4.777260 7.384564 7.002601 8.425077 2.577013 3.128746 3.093332 2.533312 10.360241 1.774702 0.000000 12.299552 11.106774 11.418062 8.720239 7.342577 9.850790 9.044794 6.098356 9.044005 4.778590 11.237714 10.534580 3.539380 2.203952 1.105467 7.418850 7.418037 9.961766 9.768507 8.893273 8.551821 6.257251 6.258351 9.006291 8.486111 10.106301 4.934723 4.935231 3.819093 3.817770 12.409048 2.530179 2.528387 0.000000 11.589996 10.225816 10.617175 7.931354 6.714005 9.206318 8.274642 5.319691 7.992983 4.284056 10.512340 9.704654 2.844901 2.198207 1.106414 7.039445 6.809964 9.315081 9.315939 8.327636 7.665678 5.492616 5.195947 7.962264 7.300654 9.009886 4.813884 4.471177 2.617961 3.167354 11.577094 2.546453 3.108275 1.786828 0.000000 11.619900 9.843878 10.450556 7.930857 6.711762 9.200407 7.993186 5.317133 8.271782 4.282256 10.472491 9.422488 2.842023 2.198299 1.106406 6.807676 7.036451 9.486560 9.150407 7.846993 7.363574 5.192596 5.489971 8.437056 7.607826 9.270790 4.471362 4.811819 3.162572 2.614927 11.399339 3.108177 2.549483 1.787028 1.785619 0.000000 1.3761586 0.1909135 0.1765982 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7683 LenP2D= 25079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.758315185051 -673.692768457880 0.065546727171 -674.080434582995 -0.387666125115 -674.125831705015 -0.045397122020 -674.186046736091 -0.060215031076 -674.217115903044 -0.031069166953 -674.219491463215 -0.002375560171 -674.219500811970 -0.000009348755 -674.219506131913 -0.000005319943 -674.219690222014 -0.000184090100 -674.219690328861 -0.000000106848 -674.219690461779 -0.000000132918 -674.219690630768 -0.000000168988 -674.219690642127 -0.000000011359 -674.219690642444 -0.000000000317 -674.219690642594 -0.000000000150 -674.219690642624 -0.000000000030 -674.219690643 17 6.713869234936e+02 -3.579723702459e+03 1.229224858683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57309697e+00 -4.79469522e-01 -1.39685881e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054146268 -0.048490750 0.003963478 -0.013490839 0.071032719 0.007011560 0.018456696 -0.005944109 -0.002142988 -0.001262365 -0.005371561 -0.008738760 -0.001577473 0.000135400 0.002614457 0.010543454 -0.006481107 -0.000775644 0.015227280 0.000667022 -0.000516734 -0.000204207 -0.003034792 -0.001041502 0.000177984 0.001279956 0.005690876 -0.001115601 0.004707732 0.003337225 0.029834612 0.044056452 -0.002159664 -0.003826907 -0.053685739 -0.004698670 0.001735957 -0.004347628 -0.003152399 0.000984606 0.000336031 0.000122883 0.006290175 -0.000915848 -0.001225415 -0.000901865 0.001680984 -0.002084898 -0.000152494 -0.000513421 0.001646810 -0.003373073 0.004477696 -0.000234798 -0.000428830 0.002975820 0.000423292 -0.002494174 -0.001798788 0.000187659 -0.007552646 -0.001400036 -0.001101988 0.001309326 0.000186542 -0.001616209 0.001778258 -0.001197895 -0.000572189 0.001287184 -0.006526793 0.000448996 0.002581659 0.003779952 0.001379641 -0.005823928 0.001734789 0.001276090 -0.000253065 0.001104856 -0.001732213 -0.000016517 -0.001052504 0.001627959 0.000074826 -0.001204621 0.001735389 -0.000226347 0.001159143 -0.001747800 0.003901580 -0.001264975 -0.000436281 -0.000768342 -0.000726691 0.001012740 -0.001003539 0.000598050 -0.000918817 0.006352464 -0.001845843 -0.001809287 -0.000548842 -0.000237636 0.006755034 -0.001368736 0.006127593 -0.002527832 0.071032719 0.012831133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.230006753327 -674.230025048315 -0.000018294988 -674.230023112636 0.000001935679 -674.230025245626 -0.000002132990 -674.230025311184 -0.000000065558 -674.230025313463 -0.000000002279 -674.230025313526 -0.000000000064 -674.230025313521 0.000000000005 -674.230025313533 -0.000000000012 -674.230025314 9 6.707846425358e+02 -3.555745080185e+03 1.217557820685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.761903 -18.761722 -14.055750 -10.028651 -10.028637 -9.942328 -9.923808 -9.923459 -9.908324 -9.900941 -9.898392 -9.896652 -9.892992 -9.892607 -9.883047 -0.982894 -0.965935 -0.863332 -0.778823 -0.731209 -0.697181 -0.684689 -0.658705 -0.639563 -0.595278 -0.589521 -0.548428 -0.528808 -0.518318 -0.505023 -0.455900 -0.448295 -0.434447 -0.420081 -0.417049 -0.405764 -0.398375 -0.386186 -0.377813 -0.371695 -0.366897 -0.361722 -0.356515 -0.350008 -0.342422 -0.323106 -0.321135 -0.318757 -0.314339 -0.303588 -0.296200 -0.289205 -0.286376 -0.279665 -0.275269 -0.253877 -0.234430 -0.216743 -0.080552 -0.022223 0.053495 0.071301 0.076907 0.084058 0.088337 0.097964 0.099002 0.105201 0.114435 0.119687 0.122599 0.127560 0.132786 0.136899 0.141023 0.145791 0.152111 0.160248 0.166615 0.168304 0.175945 0.177116 0.186283 0.188928 0.190588 0.196130 0.204161 0.208145 0.212955 0.219574 0.222276 0.232625 0.236796 0.252028 0.261813 0.268736 0.274685 0.282279 0.285750 0.293551 0.298321 0.304368 0.318735 0.323056 0.332857 0.338714 0.339633 0.351337 0.370268 0.377941 0.383096 0.392020 0.396625 0.408520 0.417291 0.427734 0.428843 0.452293 0.457007 0.469762 0.478643 0.490815 0.504848 0.509767 0.520450 0.523564 0.537594 0.544220 0.553507 0.560211 0.595580 0.622436 0.693646 0.703271 0.730538 0.753180 0.787981 0.790270 0.798314 0.821998 0.841886 0.852183 0.872748 0.884968 0.908373 0.931674 0.941764 0.955146 0.967223 0.977209 0.984702 0.998879 1.018096 1.031700 1.059945 1.076694 1.077885 1.082698 1.102496 1.116174 1.125286 1.135155 1.157431 1.178400 1.189357 1.195433 1.199312 1.253218 1.278642 1.284662 1.329070 1.367191 1.385287 1.417623 1.546429 1.658774 1.686813 22.380068 22.447150 22.501934 22.541302 22.583021 22.624834 22.634870 22.640253 22.655198 22.667883 22.681844 22.696659 31.452949 41.531967 41.537633 29.117149 29.117144 22.043330 15.957230 15.957619 15.960200 15.954739 15.954886 15.957235 15.957576 15.956037 15.958019 15.959022 15.958109 15.957691 2.409300 2.626737 2.255849 1.374413 1.332385 1.368925 1.643194 1.412462 1.369558 1.516175 1.719771 1.497570 1.340268 1.205862 1.353092 1.225437 1.252188 0.925063 1.064288 1.116912 1.368320 1.559451 1.374094 1.307623 2.145242 1.418289 1.223479 1.205780 1.130477 1.200821 1.475370 1.327380 1.242470 1.329439 1.274816 1.286291 1.087824 1.200748 1.020492 1.523653 2.184723 2.295822 2.434279 2.176954 2.124739 1.255205 1.059971 1.185531 0.959664 1.140921 1.072167 1.209659 1.200221 1.237482 1.048187 1.516500 1.353173 1.409169 1.480115 0.970057 1.158572 1.262090 1.261425 1.398868 1.293276 0.920184 1.385817 1.173094 1.072541 1.165525 1.421217 1.714252 1.443452 1.382149 1.525608 1.579920 1.497353 1.529371 1.685117 1.395797 1.117241 1.245042 1.687734 1.461202 1.784775 1.497602 1.236877 1.792445 1.668687 1.634086 1.597763 1.541505 1.904991 1.871770 1.958000 1.813076 1.789707 2.229572 1.811806 2.265085 2.018872 2.071538 3.039548 1.941437 2.503539 2.586335 2.785752 2.329945 2.104119 2.293543 1.937309 1.932797 2.160669 1.824598 2.005129 2.090531 2.010126 2.079865 2.169428 2.683826 2.499469 2.642151 2.742919 2.580756 2.387839 2.989471 2.820008 2.811412 2.610227 3.114843 2.865422 3.064241 3.055805 3.131857 3.010767 2.496634 3.071073 2.905819 3.036234 2.531543 2.645292 2.682246 2.642734 2.607175 2.714064 2.722816 2.650952 2.613323 2.701480 2.652676 2.592907 2.657964 2.850399 2.676858 2.887216 2.777091 3.026672 3.397448 2.893015 2.948236 5.130346 5.172377 57.410560 57.402946 57.413800 57.408011 57.410960 57.402758 57.397156 57.397041 57.389309 57.380895 57.378409 57.377261 80.076190 105.845057 105.843011 6.707846425358D+02 PT1493.400S 2017-11-10T20:32:00.000+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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.182660 -0.181789 -0.380656 0.389059 -0.481089 -0.551779 -0.558110 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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 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 -18.76190 -18.76172 -14.05575 -10.02865 -10.02864 -9.94233 -9.92381 -9.92346 -9.90832 -9.90094 -9.89839 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85915 0.97719 0.85691 1.15973 1.20972 1.00135 0.29454 0.35863 0.36371 1.13254 0.85915 0.97723 0.85632 1.30743 1.06341 1.00006 0.42107 0.23366 0.36307 1.15925 0.83098 0.83755 0.71361 0.99692 0.97958 1.13052 0.19197 0.03884 0.46813 1.17439 0.81399 0.72060 0.51701 0.86268 0.83719 0.86105 0.00578 -0.05949 -0.10058 1.17432 0.81411 0.72119 0.66315 0.85398 0.89459 0.90075 0.03995 0.18326 0.21315 1.17425 0.81410 0.72425 0.66254 0.84892 0.91993 0.92002 0.05655 0.19032 0.22895 1.17424 0.81412 0.72430 0.66710 0.86349 0.90470 0.92340 0.13020 0.10714 0.23927 1.17428 0.81418 0.72108 0.63391 0.85870 0.89248 0.90828 0.05277 0.16268 0.19095 1.17423 0.81427 0.72120 0.73209 0.92706 0.92533 0.86037 0.23210 0.23702 0.13324 1.17431 0.81421 0.72288 0.62532 0.85804 0.89125 0.90257 0.04020 0.15921 0.17868 1.17461 0.81400 0.79617 0.26751 0.91905 0.82797 0.71073 0.12651 0.07657 0.16665 1.17461 0.81400 0.79608 0.26658 0.90136 0.84559 0.71039 0.16389 0.04075 0.16586 1.17431 0.81423 0.72445 0.61467 0.85867 0.88930 0.90238 0.04158 0.15881 0.17894 1.17431 0.81428 0.72441 0.60765 0.85297 0.89191 0.90442 0.05187 0.15596 0.17897 1.17426 0.81436 0.72482 0.68491 0.88716 0.90095 0.91134 0.17452 0.20178 0.22150 0.51353 0.28841 0.51317 0.27663 0.50771 0.23595 0.50595 0.24605 0.50588 0.24770 0.50864 0.22967 0.51584 0.27445 0.51516 0.27510 0.51025 0.27121 0.51149 0.26317 0.51145 0.25815 0.51348 0.29649 0.51346 0.29520 0.51343 0.29715 0.51342 0.29684 0.48224 0.16732 0.51411 0.29019 0.51415 0.29015 0.51128 0.27156 0.51088 0.27872 0.51086 0.27851 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.213474 -0.213934 -0.347342 0.367389 -0.458452 -0.539817 -0.547968 -0.409326 -0.756909 -0.366658 0.120237 0.120906 -0.357324 -0.356750 -0.695614 0.198057 0.210208 0.256347 0.248009 0.246425 0.261686 0.209711 0.209746 0.218539 0.225338 0.230406 0.190026 0.191335 0.189427 0.189744 0.350439 0.195696 0.195705 0.217162 0.210404 0.210627 0.00000 1.61444787e+00 -4.55561961e-01 -1.06689540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1035 -1.1579 -0.2712 4.2724 -110.1484 -107.3523 -90.2268 -2.1760 -0.1882 -0.8875 -7.5726 -4.7765 12.3490 -2.1760 -0.1882 -0.8875 10.3005 -25.1361 -4.2791 37.4055 32.0300 2.0823 -22.8782 2.1035 1.5772 -0.0755 -7296.3746 -936.9415 -332.5018 -269.8158 -40.0796 65.8495 -12.5436 8.9430 -2.2810 -1524.4884 -1208.3264 -190.6745 -17.6382 -5.4077 -2.2166 0 -674.2300253 4.24E-9 1.357E-5 -5.6300184,-3.5511761,9.1811945,-1.6178111,-0.1399473,-0.659837 C01 [X(C12H21N1O2)] 1.6144479 -0.455562 -0.1066895 @ 0.000005961 0.000020881 0.000016997 -0.000020549 -0.000023283 -0.000021606 0.000003083 0.000003082 0.000008033 0.000036416 -0.000006824 0.000004935 0.000002279 -0.000000942 -0.000005554 0.000010134 0.000020270 0.000026782 -0.000024046 -0.000034492 -0.000000095 0.000016036 -0.000011222 -0.000011710 -0.000010640 0.000000715 -0.000040475 -0.000010582 0.000008847 0.000010355 -0.000008882 -0.000049297 -0.000023148 0.000021038 0.000025612 0.000037853 0.000001305 0.000000101 -0.000005513 0.000006521 0.000013386 0.000001447 -0.000018290 -0.000000922 -0.000008177 0.000008858 -0.000003179 -0.000007998 0.000007159 0.000002299 0.000004885 0.000000336 -0.000011078 0.000009225 0.000003502 0.000001632 0.000006840 0.000001985 -0.000005526 -0.000008777 -0.000022540 0.000000789 -0.000003286 0.000004635 -0.000004147 -0.000007960 0.000000217 0.000001866 0.000014590 0.000005333 -0.000014800 0.000007577 0.000013445 0.000012518 0.000003732 -0.000020121 0.000008407 0.000010554 -0.000002249 0.000002587 -0.000004740 0.000001451 -0.000003537 0.000004127 0.000000418 0.000004458 0.000005261 -0.000002534 0.000009827 -0.000008950 -0.000016301 -0.000003376 0.000002634 0.000001033 0.000000647 0.000003328 -0.000000851 0.000003653 -0.000008128 0.000009608 0.000001455 -0.000011131 0.000000642 0.000008491 0.000010112 -0.000003808 0.000021103 -0.000012018 190.13389999999993 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210424 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17838.inp" -scrdir="/scratch/" chk=000210424-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 000210424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000048 0.000017 0.014912 0.005574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.164228e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1726008381 192 444 192 58 58 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 36 36 36 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630698 0.000000 2.317031 2.316214 0.000000 3.738299 3.740232 2.868859 0.000000 4.960812 4.998731 4.336827 1.559612 0.000000 2.461463 4.202900 2.485654 1.556823 2.516642 0.000000 4.211485 2.459859 2.491821 1.555814 2.556097 2.514980 0.000000 6.334944 5.445893 5.366682 2.643009 1.545507 3.954655 3.149146 0.000000 4.090005 4.118068 3.345787 1.551850 2.561384 2.542795 2.551854 3.151673 0.000000 7.522057 6.891647 6.760818 3.998080 2.565030 5.072865 4.557803 1.546468 4.558628 0.000000 1.259268 3.650067 1.413191 2.591269 3.910643 1.522397 2.953123 5.213756 3.145676 6.469257 0.000000 3.650529 1.259438 1.413163 2.591066 3.935916 2.944405 1.523889 4.629733 3.161921 6.071485 2.534980 0.000000 8.884264 7.688767 7.911183 5.224339 3.953952 6.463551 5.564455 2.582839 5.564649 1.545103 7.782010 7.049304 0.000000 10.100091 9.144131 9.281204 6.553204 5.145734 7.649487 6.962608 3.965555 6.961651 2.580789 9.048061 8.472120 1.545925 0.000000 11.442246 10.088844 10.467841 7.800047 6.491532 9.008070 8.077457 5.159015 8.076251 3.959579 10.351070 9.548093 2.576177 1.543923 0.000000 5.108896 5.189760 4.523290 2.181845 1.111410 2.693677 2.784315 2.170792 3.511247 2.774863 4.084569 4.140266 4.219395 5.238766 6.645459 0.000000 5.036148 5.877162 4.890735 2.176487 1.110348 2.706137 3.504626 2.171633 2.791173 2.773056 4.180270 4.741941 4.219360 5.236957 6.644728 1.776797 0.000000 2.604152 5.198271 3.345069 2.212539 2.825491 1.103934 3.494236 4.285878 2.755459 5.244429 2.127042 3.949403 6.678137 7.769822 9.168207 3.128116 2.555817 0.000000 2.933794 4.558475 2.986554 2.194659 2.668711 1.110321 2.812908 4.148237 3.503236 5.059611 2.132512 3.349597 6.509634 7.576916 8.987848 2.368205 2.933436 1.775611 0.000000 4.588729 2.924081 3.004374 2.194373 2.702219 2.820926 1.110495 3.329873 3.509631 4.500442 3.375122 2.133897 5.549936 6.828398 7.985057 2.471435 3.716798 3.848297 2.664875 0.000000 5.195616 2.595244 3.339682 2.216865 2.902942 3.495978 1.102755 2.923102 2.768778 4.367466 3.949210 2.121016 5.101036 6.573854 7.532413 3.280929 3.906874 4.373218 3.847071 1.774668 0.000000 6.588203 4.901040 5.258843 2.905378 2.190864 4.299228 2.818231 1.108811 3.534826 2.174004 5.380556 4.281162 2.803196 4.245359 5.268676 2.533245 3.096458 4.863521 4.419124 2.883603 2.332327 0.000000 6.530591 5.619740 5.575240 2.898832 2.190101 4.306177 3.528369 1.108023 2.816092 2.173774 5.451826 4.861898 2.804031 4.245414 5.269206 3.095460 2.536983 4.516476 4.746312 4.000940 3.147907 1.777452 0.000000 4.304109 5.181908 4.121542 2.198726 2.773243 2.820682 3.517956 3.430648 1.105714 4.604802 3.583442 4.167780 5.661972 6.938259 8.097972 3.776150 2.545982 2.582400 3.786157 4.358719 3.789848 4.093562 2.993254 0.000000 5.125286 4.250964 4.059843 2.206551 2.861234 3.515222 2.793149 2.868705 1.104029 4.303043 4.121294 3.531044 5.038684 6.506361 7.468667 3.874008 3.229892 3.800406 4.366330 3.771075 2.554753 3.119035 2.262833 1.787229 0.000000 3.613903 3.721548 2.824065 2.215517 3.535204 2.780265 2.841586 4.193021 1.105472 5.639935 2.804052 2.875895 6.615611 8.040067 9.119394 4.367130 3.781563 3.041852 3.834042 3.883947 3.129738 4.433400 3.853283 1.785063 1.780628 0.000000 7.599037 7.019094 6.863968 4.266550 2.788949 5.145180 4.678944 2.181760 5.140926 1.110344 6.556188 6.191869 2.179734 2.808622 4.247815 2.536040 3.092990 5.395252 4.890192 4.356276 4.621641 2.530166 3.091002 5.258169 5.026681 6.181309 0.000000 7.550246 7.537757 7.109480 4.262604 2.789360 5.152120 5.137706 2.181118 4.676358 1.110298 6.615619 6.606398 2.179505 2.808045 4.247259 3.098775 2.535011 5.086334 5.188965 5.163918 5.081354 3.090978 2.528458 4.456444 4.545107 5.779686 1.776026 0.000000 9.023119 7.809199 8.051456 5.357565 4.249107 6.683856 5.785626 2.813339 5.380265 2.181445 7.941751 7.200991 1.110184 2.179519 2.802060 4.763522 4.421112 6.828502 6.906148 5.975445 5.230765 3.129633 2.578030 5.407682 4.718312 6.403343 3.096443 2.536354 0.000000 9.064438 7.310368 7.836027 5.361148 4.249179 6.678922 5.382877 2.814172 5.789061 2.181487 7.892777 6.823213 1.110197 2.179629 2.802223 4.418473 4.763301 7.061983 6.684951 5.293578 4.785951 2.577682 3.132016 6.085731 5.184274 6.768537 2.536446 3.096300 1.775983 0.000000 2.505773 2.503029 1.028073 3.877743 5.362461 3.413402 3.417897 6.363369 4.181307 7.776708 2.083385 2.082466 8.896781 10.285044 11.445618 5.538891 5.891468 4.167692 3.875911 3.892828 4.157959 6.211410 6.524780 4.929209 4.856120 3.471151 7.880587 8.130002 9.009805 8.785929 0.000000 10.117475 9.636869 9.534477 6.714328 5.257830 7.698761 7.351785 4.250248 7.035804 2.806884 9.149639 8.859697 2.178663 1.109289 2.181488 5.414157 5.111722 7.660598 7.660517 7.279423 7.064912 4.777238 4.434417 6.837337 6.665547 8.135136 3.129818 2.576815 2.533352 3.093627 10.550966 0.000000 10.153930 9.237270 9.353047 6.716815 5.257484 7.694083 7.039111 4.250438 7.352580 2.806486 9.106813 8.555373 2.178387 1.109235 2.181833 5.112993 5.409788 7.868879 7.461446 6.731029 6.742151 4.435232 4.777260 7.384563 7.002600 8.425077 2.577014 3.128745 3.093331 2.533312 10.360240 1.774702 0.000000 12.299552 11.106775 11.418062 8.720240 7.342578 9.850791 9.044794 6.098356 9.044005 4.778591 11.237715 10.534580 3.539380 2.203953 1.105467 7.418849 7.418038 9.961767 9.768507 8.893274 8.551822 6.257251 6.258351 9.006291 8.486111 10.106301 4.934724 4.935231 3.819093 3.817770 12.409048 2.530179 2.528387 0.000000 11.589996 10.225816 10.617175 7.931355 6.714005 9.206318 8.274642 5.319691 7.992983 4.284056 10.512341 9.704654 2.844901 2.198208 1.106415 7.039445 6.809964 9.315082 9.315939 8.327636 7.665678 5.492615 5.195947 7.962264 7.300654 9.009885 4.813885 4.471177 2.617961 3.167354 11.577094 2.546453 3.108275 1.786828 0.000000 11.619899 9.843879 10.450556 7.930857 6.711761 9.200407 7.993186 5.317133 8.271781 4.282256 10.472491 9.422487 2.842023 2.198299 1.106405 6.807676 7.036450 9.486560 9.150406 7.846993 7.363574 5.192596 5.489970 8.437055 7.607825 9.270789 4.471362 4.811819 3.162570 2.614927 11.399339 3.108176 2.549482 1.787027 1.785619 0.000000 C12H21NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3761584 0.1909135 0.1765982 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= 8778 NPrTT= 43743 LenC2= 7683 LenP2D= 25079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.770593066903 -673.622886794025 0.147706272879 -674.069707914779 -0.446821120754 -674.179525810621 -0.109817895841 -674.197366945698 -0.017841135078 -674.228793741284 -0.031426795586 -674.229824954552 -0.001031213268 -674.229831182379 -0.000006227827 -674.229835480882 -0.000004298503 -674.230027069902 -0.000191589020 -674.230027101677 -0.000000031774 -674.230027282555 -0.000000180878 -674.230027449100 -0.000000166546 -674.230027465175 -0.000000016075 -674.230027465393 -0.000000000218 -674.230027465527 -0.000000000134 -674.230027465529 -0.000000000002 -674.230027466 17 6.707846221220e+02 -3.555745054524e+03 1.217557804099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257621. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 2.15D+02 1.00D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 7.15D+01 1.51D+00. 108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 1.55D-01 4.12D-02. 108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 7.49D-05 9.95D-04. 49 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 1.11D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 7.67D-13 1.42D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.00D-09 XBig12= 3.41D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.677 5.574 141.740 -1.506 1.574 107.077 228.940 20.302 282.049 -4.896 2.156 181.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934S 2017-11-10T20:40:23.000+01:00 -18.76190 -18.76172 -14.05575 -10.02865 -10.02864 -9.94233 -9.92381 -9.92346 -9.90832 -9.90094 -9.89839 -9.89665 -9.89299 -9.89261 -9.88305 -0.98289 -0.96593 -0.86333 -0.77882 -0.73121 -0.69718 -0.68469 -0.65871 -0.63956 -0.59528 -0.58952 -0.54843 -0.52881 -0.51832 -0.50502 -0.45590 -0.44830 -0.43445 -0.42008 -0.41705 -0.40576 -0.39837 -0.38619 -0.37781 -0.37170 -0.36690 -0.36172 -0.35652 -0.35001 -0.34242 -0.32311 -0.32113 -0.31876 -0.31434 -0.30359 -0.29620 -0.28921 -0.28638 -0.27967 -0.27527 -0.25388 -0.23443 -0.21674 -0.08055 -0.02222 0.05349 0.07130 0.07691 0.08406 0.08834 0.09796 0.09900 0.10520 0.11443 0.11969 0.12260 0.12756 0.13278 0.13690 0.14102 0.14579 0.15211 0.16025 0.16661 0.16830 0.17594 0.17712 0.18628 0.18893 0.19059 0.19613 0.20416 0.20815 0.21295 0.21957 0.22227 0.23262 0.23680 0.25203 0.26181 0.26873 0.27469 0.28228 0.28575 0.29355 0.29832 0.30437 0.31873 0.32305 0.33286 0.33871 0.33963 0.35133 0.37027 0.37794 0.38310 0.39202 0.39662 0.40852 0.41729 0.42773 0.42884 0.45229 0.45701 0.46976 0.47864 0.49081 0.50485 0.50976 0.52045 0.52356 0.53759 0.54421 0.55351 0.56021 0.59558 0.62243 0.69365 0.70327 0.73054 0.75318 0.78798 0.79027 0.79831 0.82200 0.84189 0.85218 0.87275 0.88497 0.90837 0.93167 0.94176 0.95515 0.96722 0.97721 0.98470 0.99888 1.01810 1.03170 1.05994 1.07669 1.07788 1.08270 1.10250 1.11617 1.12529 1.13516 1.15743 1.17840 1.18936 1.19543 1.19931 1.25322 1.27864 1.28466 1.32907 1.36719 1.38529 1.41762 1.54643 1.65877 1.68681 22.38007 22.44715 22.50193 22.54130 22.58302 22.62483 22.63487 22.64025 22.65520 22.66788 22.68184 22.69666 31.45295 41.53197 41.53763 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.213466 -0.213934 -0.347320 0.367479 -0.458565 -0.539839 -0.547964 -0.409307 -0.756911 -0.366664 0.120225 0.120872 -0.357328 -0.356752 -0.695612 0.198068 0.210229 0.256345 0.248009 0.246422 0.261692 0.209709 0.209745 0.218542 0.225341 0.230411 0.190026 0.191338 0.189428 0.189745 0.350440 0.195697 0.195706 0.217162 0.210404 0.210627 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 C C C C C C C C C C C C -0.213466 -0.213934 0.003120 0.367479 -0.050268 -0.035485 -0.039851 0.010148 -0.082617 0.014701 0.120225 0.120872 0.021845 0.034651 -0.057420 0.00000 1.61336686e+00 -4.61192899e-01 -9.86924454e-02 1.72677483e+02 5.57373710e+00 1.41739929e+02 -1.50601339e+00 1.57441015e+00 1.07076941e+02 -8.4203 -3.0528 0.0003 0.0004 0.0007 9.2080 32.6941 48.9227 49.6626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4072 48.7415 49.4052 79.2134 88.3179 114.7110 126.0021 140.7785 149.6445 174.1978 194.8289 232.6079 240.4331 269.7473 312.6450 334.5858 342.0393 397.5591 419.0701 436.9242 453.7050 515.8540 535.3938 557.9829 588.2199 625.4228 724.4982 737.9998 783.8696 793.1675 807.6790 851.5104 873.0406 889.9188 891.7055 908.9039 919.8860 957.4139 975.3225 983.5185 1012.5164 1034.3394 1060.2823 1068.6259 1080.8085 1109.5669 1134.7673 1140.6415 1161.3861 1195.0385 1219.1667 1238.9585 1250.6216 1258.3673 1274.4248 1280.4049 1289.1436 1293.9870 1298.1534 1314.4296 1322.8104 1330.7609 1336.5647 1355.8431 1360.1835 1370.6380 1390.2291 1396.9780 1433.0970 1441.9078 1457.0593 1462.9256 1465.8519 1473.7672 1478.0193 1479.8511 1482.3482 1487.0619 1489.1529 1636.5413 1640.1211 2945.3943 2951.9515 2956.1896 2967.2858 2971.7782 2973.2242 2973.5966 2975.2390 2982.3682 2988.1539 2995.9635 3006.0135 3027.4431 3044.4011 3067.9053 3069.5714 3072.5485 3072.6716 3078.3218 3084.1179 3483.4149 3.9276 1.9003 3.2014 3.2592 2.9768 2.0629 2.9651 2.6248 3.9679 2.5683 4.1654 1.1253 1.2138 2.3143 2.3585 3.0300 3.6632 2.8547 3.4382 3.0936 3.8717 4.4276 2.6037 4.1864 3.3269 4.0326 1.0653 1.1131 1.2405 1.8397 1.7274 4.3128 1.3706 1.8714 1.7757 2.4824 2.3324 1.7419 1.9588 1.4278 3.1214 2.8636 1.5203 2.6249 2.1977 2.0473 1.8029 1.6143 1.8610 1.6130 1.4899 1.4633 1.6831 2.2570 1.3782 1.5382 1.0610 1.4537 1.2409 2.2366 2.0574 1.5789 1.4190 1.6418 1.5200 1.8444 1.2163 1.2003 1.0828 1.0798 1.0789 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