Gaussian 09 GINC-KIMIK2022 CBGUSER 000218916 EM64L-G09RevD.01 28-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 280.25969999999984 0 1 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2343.inp" -scrdir="/scratch/" chk=000218916.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 000218916 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 9 10 12 13 5 7 9 13 15 6 22 23 8 24 25 10 26 27 11 28 29 30 31 32 33 12 34 35 36 37 16 15 17 18 19 17 38 39 20 40 21 41 21 42 43 1.8566 1.8232 1.4765 1.3591 1.5003 1.4962 1.4711 1.3395 1.3935 1.5382 1.1116 1.1118 1.5332 1.1071 1.1092 1.5337 1.1152 1.1091 1.5325 1.1081 1.1082 1.1098 1.1053 1.1028 1.103 1.5247 1.1093 1.1092 1.1027 1.1027 1.4418 1.4255 1.4351 1.4257 1.4316 1.3667 1.0863 1.0912 1.3744 1.0895 1.3727 1.0902 1.4251 1.0882 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 9 12 5 5 7 13 3 3 3 6 6 22 5 5 5 8 8 24 3 3 3 10 10 26 6 6 6 11 11 28 1 1 1 3 3 30 1 1 1 7 7 32 8 8 8 12 12 34 2 2 2 11 11 36 2 2 4 15 15 17 4 4 14 13 13 17 14 14 16 14 14 20 15 15 21 18 18 21 19 19 20 1 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 13 7 9 9 15 6 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 3 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 4 16 16 17 18 18 14 19 19 17 38 38 16 39 39 20 40 40 21 41 41 21 42 42 20 43 43 94.2102 117.4034 112.5626 113.1044 107.905 117.0642 108.749 112.8731 108.6124 110.5741 109.4431 106.5151 110.9286 110.2893 109.4633 110.1603 110.4476 105.4112 111.3641 106.7518 110.3422 110.3661 111.5397 106.2436 111.0217 109.9443 109.9535 109.8875 109.938 105.9727 107.0587 108.4792 109.4169 109.4133 113.6636 108.6904 105.3507 109.6358 109.3037 112.3337 112.5494 107.6239 110.7213 110.6946 110.7353 109.7095 109.6964 105.1389 102.2749 108.1078 108.1241 113.8486 113.8425 110.0701 120.5168 114.2637 125.2195 118.5014 118.8794 122.6192 121.6627 118.527 119.8103 117.2597 119.0262 123.7141 120.2924 118.7258 120.9818 120.4109 118.7352 120.8539 119.5874 118.3256 122.087 120.4554 120.8316 118.7131 120.8567 120.5476 118.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 13 13 13 12 12 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 15 15 13 13 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 34 34 34 35 35 35 2 2 4 4 17 17 18 18 15 15 18 18 15 15 17 17 4 4 14 14 13 13 38 38 14 14 40 40 15 15 41 41 18 18 42 42 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 10 12 12 12 13 13 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 3 30 31 7 32 33 11 36 37 4 16 6 22 23 6 22 23 10 26 27 10 26 27 1 30 31 1 30 31 2 16 14 19 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 1 32 33 1 32 33 1 32 33 12 34 35 12 34 35 12 34 35 2 36 37 2 36 37 2 36 37 17 38 17 38 4 19 4 19 16 39 16 39 20 40 20 40 21 41 21 41 14 39 14 39 21 42 21 42 20 43 20 43 19 43 19 43 -17.1259 100.8516 -140.7207 -5.1152 -126.2019 116.0503 -179.909 59.6607 -59.4784 0.0308 -179.9739 158.1884 -78.7202 39.1604 -79.1814 43.91 161.7905 84.4981 -154.9712 -39.9379 -41.0088 79.5219 -165.4448 -90.387 152.247 30.5521 34.7983 -82.5677 155.7374 -179.9939 0.0114 -0.0107 179.9874 -176.1342 61.5364 -54.0039 59.4048 -62.9246 -178.4649 -57.6279 -179.9573 64.5023 179.9872 58.1753 -58.1311 -57.6084 -179.4202 64.2733 58.4324 -63.3794 -179.6859 26.6386 145.947 -92.385 -91.743 27.5653 149.2334 150.3977 -90.294 31.3741 -179.8224 -57.9283 58.2725 -57.9774 63.9167 -179.8825 58.2869 -179.819 -63.6182 -179.9525 -63.5961 63.6745 57.5774 173.9338 -58.7956 -57.4401 58.9163 -173.8131 179.9989 0.0006 -0.0061 179.9957 0.0051 -179.993 -179.9994 0.0025 0.0004 179.9984 -179.9948 0.0031 -0.0009 -179.9981 179.9944 -0.0028 -179.9993 -0.0089 -0.0011 179.9892 -0.0002 -179.9981 179.9979 0.0 -0.0021 -179.9969 179.9951 0.0003 -0.0019 179.9941 -179.9918 0.0041 0.0035 -179.9925 179.9984 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11142 LenP2D= 34486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00288 0.00343 0.00378 0.00412 0.00466 0.00729 0.00917 0.01675 0.01697 0.01750 0.01884 0.01915 0.01949 0.01977 0.02072 0.02086 0.02098 0.02126 0.02166 0.02246 0.02271 0.02512 0.02738 0.03338 0.03513 0.03588 0.03632 0.03995 0.04532 0.04765 0.04814 0.04859 0.04983 0.05390 0.05408 0.05500 0.05727 0.05985 0.06681 0.08175 0.08278 0.08311 0.08671 0.08920 0.09264 0.10039 0.10452 0.11020 0.11089 0.11631 0.12087 0.12153 0.12311 0.12799 0.13213 0.13614 0.15252 0.15676 0.16000 0.16000 0.16002 0.16006 0.16025 0.18247 0.19802 0.21307 0.21894 0.21928 0.22005 0.22235 0.22392 0.22737 0.23222 0.23643 0.24450 0.24738 0.25046 0.25529 0.26931 0.28784 0.29039 0.29177 0.29581 0.30537 0.31664 0.32220 0.32419 0.32516 0.32602 0.32653 0.32679 0.32696 0.32712 0.32801 0.32809 0.32961 0.33075 0.33319 0.33350 0.33394 0.33430 0.33751 0.33825 0.34687 0.34788 0.34802 0.34906 0.35038 0.35275 0.36072 0.36478 0.38924 0.39240 0.39509 0.40933 0.41963 0.45095 0.48353 0.49939 0.51212 0.52659 0.56273 RFO step: Lambda=-1.82197579D-08. 1 2 3 0.00325277 0.00000567 0.00000000 0.00000348 0.00000006 0.00000006 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 R43 R44 R45 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 A77 A78 A79 A80 A81 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.78032 3.58327 2.81096 2.62297 2.82072 2.80002 2.72464 2.52846 2.63024 2.91320 2.10823 2.09077 2.91986 2.09496 2.09208 2.96479 2.08920 2.08507 2.92218 2.09783 2.09754 2.07764 2.07518 2.08146 2.08312 2.88987 2.09190 2.09221 2.09006 2.09099 2.72029 2.73677 2.71973 2.70105 2.70061 2.62375 2.06457 2.07127 2.64384 2.07303 2.64514 2.06821 2.70189 2.06981 2.07072 1.54727 2.04025 2.00126 2.00311 1.86498 2.05533 1.95802 1.93528 1.87557 1.91811 1.90073 1.87340 1.96010 1.91839 1.89579 1.90399 1.92434 1.85851 1.90655 1.89198 1.92353 1.90096 1.94810 1.89172 1.96070 1.91068 1.90981 1.91006 1.91347 1.85618 1.85864 1.83568 1.88156 1.95415 1.97598 1.94832 1.85253 1.90463 1.89470 1.94524 1.94842 1.91626 1.95092 1.91753 1.91853 1.90511 1.90415 1.86555 1.85983 1.90064 1.89784 1.96165 1.96087 1.88156 2.09738 2.01084 2.17496 2.04995 2.08381 2.14942 2.13122 2.07382 2.07815 2.05876 2.07970 2.14472 2.09615 2.08474 2.10230 2.10298 2.07822 2.10199 2.10029 2.05808 2.12481 2.09530 2.09872 2.08917 2.10584 2.09176 2.08558 -0.35750 1.71907 -2.48321 -0.12573 -2.22405 1.97106 3.11004 0.99015 -1.05575 -0.00604 3.13597 2.74204 -1.38914 0.65333 -1.37200 0.78000 2.82247 1.33398 -2.88006 -0.81233 -0.90665 1.16250 -3.05296 -1.47590 2.80986 0.58871 0.76365 -1.23377 2.82826 -3.13812 0.00302 -0.00240 3.13850 3.11982 0.99674 -1.03028 0.95821 -1.16487 3.09130 -1.08941 3.07070 1.04368 3.10744 0.98165 -1.04622 -1.04446 3.11293 1.08506 0.99064 -1.13515 3.12016 0.58992 2.66166 -1.47159 -1.47363 0.59812 2.74806 2.72151 -1.48993 0.66001 3.10848 -1.05697 0.99128 -1.04856 1.06917 3.11742 0.98104 3.09877 -1.13616 3.10975 -1.09285 1.03302 0.98485 3.06544 -1.09188 -1.04793 1.03266 -3.12466 3.13978 -0.00178 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-0.00010 0.00002 -0.00009 -0.00004 -0.00003 0.00008 0.00001 0.00006 0.00006 -0.00005 0.00002 -0.00007 0.00007 -0.00003 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00041 0.00049 0.00053 -0.00046 -0.00048 -0.00051 -0.00079 -0.00079 -0.00082 -0.00024 -0.00025 -0.00136 -0.00131 -0.00135 -0.00128 -0.00123 -0.00127 -0.00022 -0.00020 -0.00020 -0.00022 -0.00020 -0.00021 -0.00035 -0.00041 -0.00041 -0.00021 -0.00026 -0.00027 0.00004 0.00005 0.00001 -0.00015 -0.00082 -0.00098 -0.00081 -0.00082 -0.00099 -0.00081 -0.00081 -0.00097 -0.00080 -0.00141 -0.00130 -0.00133 -0.00133 -0.00123 -0.00125 -0.00141 -0.00130 -0.00133 0.00048 0.00042 0.00056 0.00043 0.00037 0.00052 0.00045 0.00039 0.00053 -0.00081 -0.00089 -0.00095 -0.00085 -0.00093 -0.00099 -0.00086 -0.00095 -0.00100 -0.00130 -0.00132 -0.00127 -0.00123 -0.00125 -0.00120 -0.00119 -0.00121 -0.00117 -0.00002 -0.00003 -0.00004 -0.00004 -0.00009 0.00008 -0.00009 0.00008 0.00010 0.00004 0.00010 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00009 0.00010 -0.00007 -0.00006 -0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00001 3.78044 3.58322 2.81094 2.62297 2.82072 2.79994 2.72459 2.52845 2.63023 2.91320 2.10824 2.09077 2.91985 2.09497 2.09209 2.96473 2.08922 2.08506 2.92220 2.09782 2.09754 2.07764 2.07519 2.08145 2.08313 2.88988 2.09190 2.09222 2.09004 2.09100 2.72029 2.73677 2.71972 2.70105 2.70061 2.62374 2.06456 2.07127 2.64383 2.07302 2.64513 2.06820 2.70188 2.06981 2.07072 1.54730 2.04027 2.00141 2.00302 1.86500 2.05533 1.95791 1.93529 1.87562 1.91821 1.90074 1.87333 1.96022 1.91834 1.89575 1.90408 1.92431 1.85841 1.90653 1.89203 1.92351 1.90096 1.94811 1.89170 1.96064 1.91071 1.90984 1.90999 1.91355 1.85617 1.85862 1.83571 1.88156 1.95421 1.97588 1.94834 1.85244 1.90459 1.89467 1.94532 1.94843 1.91632 1.95098 1.91748 1.91855 1.90504 1.90421 1.86552 1.85978 1.90063 1.89785 1.96167 1.96086 1.88159 2.09738 2.01083 2.17498 2.04996 2.08381 2.14942 2.13121 2.07383 2.07815 2.05874 2.07973 2.14471 2.09615 2.08474 2.10230 2.10298 2.07822 2.10198 2.10029 2.05810 2.12479 2.09530 2.09871 2.08918 2.10584 2.09175 2.08559 -0.35709 1.71956 -2.48268 -0.12619 -2.22453 1.97055 3.10924 0.98936 -1.05658 -0.00628 3.13572 2.74069 -1.39045 0.65198 -1.37328 0.77877 2.82120 1.33376 -2.88026 -0.81253 -0.90687 1.16230 -3.05316 -1.47625 2.80946 0.58830 0.76344 -1.23404 2.82799 -3.13808 0.00307 -0.00239 3.13835 3.11900 0.99576 -1.03109 0.95739 -1.16585 3.09048 -1.09021 3.06973 1.04288 3.10604 0.98035 -1.04755 -1.04579 3.11171 1.08381 0.98923 -1.13646 3.11883 0.59040 2.66208 -1.47102 -1.47319 0.59849 2.74857 2.72196 -1.48954 0.66054 3.10767 -1.05786 0.99033 -1.04941 1.06824 3.11643 0.98018 3.09783 -1.13717 3.10845 -1.09417 1.03175 0.98362 3.06418 -1.09309 -1.04912 1.03145 -3.12582 3.13976 -0.00181 -0.00141 3.14021 0.00016 -3.14058 3.14096 0.00022 0.00154 -3.14063 -3.13922 0.00179 -0.00069 3.14156 3.14006 -0.00087 -3.14033 0.00042 0.00043 3.14118 -0.00100 3.14117 3.14056 -0.00045 0.00051 -3.14090 3.14143 0.00002 -0.00063 3.14077 -3.14134 0.00005 0.00016 -3.14124 3.14156 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.013964 0.003253 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.115512e-07 Optimization completed on the basis of negligible forces. -- 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 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 9 10 12 13 5 7 9 13 15 6 22 23 8 24 25 10 26 27 11 28 29 30 31 32 33 12 34 35 36 37 16 15 17 18 19 17 38 39 20 40 21 41 21 42 43 2.0005 1.8962 1.4875 1.388 1.4927 1.4817 1.4418 1.338 1.3919 1.5416 1.1156 1.1064 1.5451 1.1086 1.1071 1.5689 1.1056 1.1034 1.5464 1.1101 1.11 1.0994 1.0981 1.1015 1.1023 1.5293 1.107 1.1072 1.106 1.1065 1.4395 1.4482 1.4392 1.4293 1.4291 1.3884 1.0925 1.0961 1.3991 1.097 1.3997 1.0944 1.4298 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 9 12 5 5 7 13 3 3 3 6 6 22 5 5 5 8 8 24 3 3 3 10 10 26 6 6 6 11 11 28 1 1 1 3 3 30 1 1 1 7 7 32 8 8 8 12 12 34 2 2 2 11 11 36 2 2 4 15 15 17 4 4 14 13 13 17 14 14 16 14 14 20 15 15 21 18 18 21 19 19 20 1 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 13 7 9 9 15 6 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 3 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 4 16 16 17 18 18 14 19 19 17 38 38 16 39 39 20 40 40 21 41 41 21 42 42 20 43 43 88.6523 116.8977 114.6639 114.7699 106.8554 117.7617 112.1865 110.8832 107.4621 109.8996 108.9036 107.3378 112.3054 109.9157 108.6209 109.0905 110.2565 106.4849 109.2372 108.4027 110.2099 108.9169 111.6178 108.3876 112.3398 109.4736 109.4241 109.4385 109.634 106.3514 106.4922 105.1767 107.8053 111.9643 113.2154 111.6304 106.1423 109.1272 108.5581 111.4543 111.6363 109.7936 111.7795 109.8661 109.9239 109.1548 109.0997 106.888 106.5603 108.8984 108.7382 112.3942 112.3494 107.8057 120.1713 115.2127 124.616 117.4537 119.3936 123.1527 122.1098 118.8211 119.0691 117.9582 119.1583 122.8835 120.1003 119.4469 120.4528 120.4918 119.0731 120.4351 120.3378 117.9195 121.7427 120.0519 120.2476 119.7005 120.6557 119.8491 119.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 13 13 13 12 12 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 15 15 13 13 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 34 34 34 35 35 35 2 2 4 4 17 17 18 18 15 15 18 18 15 15 17 17 4 4 14 14 13 13 38 38 14 14 40 40 15 15 41 41 18 18 42 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 10 12 12 12 13 13 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 3 30 31 7 32 33 11 36 37 4 16 6 22 23 6 22 23 10 26 27 10 26 27 1 30 31 1 30 31 2 16 14 19 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 1 32 33 1 32 33 1 32 33 12 34 35 12 34 35 12 34 35 2 36 37 2 36 37 2 36 37 17 38 17 38 4 19 4 19 16 39 16 39 20 40 20 40 21 41 21 41 14 39 14 39 21 42 21 42 20 43 20 43 19 43 19 -20.4832 98.4954 -142.2774 -7.2036 -127.4288 112.9335 178.192 56.7316 -60.4901 -0.3461 179.6778 157.1076 -79.5921 37.4331 -78.6097 44.6906 161.7158 76.4313 -165.0153 -46.5431 -51.9471 66.6063 -174.9215 -84.5627 160.9934 33.7308 43.754 -70.6899 162.0475 -179.8008 0.173 -0.1376 179.823 178.7526 57.1092 -59.0305 54.9015 -66.742 177.1184 -62.4183 175.9383 59.7986 178.0434 56.2445 -59.9438 -59.8432 178.3579 62.1696 56.7594 -65.0396 178.7722 33.7997 152.5018 -84.3158 -84.4325 34.2696 157.452 155.9312 -85.3667 37.8157 178.1031 -60.5599 56.796 -60.078 61.2591 178.615 56.2096 177.5466 -65.0974 178.1753 -62.6157 59.1876 56.4276 175.6366 -62.5601 -60.0419 59.1671 -179.0297 179.8962 -0.1018 -0.0787 179.9232 0.014 -179.9465 179.9686 0.0081 0.0825 -179.9473 -179.8702 0.1 -0.0376 179.9995 179.9143 -0.0486 -179.9332 0.0179 0.0287 179.9797 -0.0549 179.9752 179.9431 -0.0268 0.0305 -179.9615 179.9928 0.0009 -0.0366 179.9518 -179.9857 0.0027 0.0069 -179.9815 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 280.25969999999984 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.138444 0.000000 2.685845 7.329520 0.000000 10.678108 2.343114 9.014239 0.000000 3.445494 6.208890 1.500342 7.696621 0.000000 4.536723 4.861875 2.469983 6.598505 1.538239 0.000000 2.675189 8.596960 1.496233 10.128832 2.492470 3.790379 0.000000 5.677967 3.733656 3.837282 5.185750 2.530201 1.533238 4.979926 0.000000 1.856630 7.797576 1.471126 9.574802 2.479411 3.134997 2.399242 4.521504 0.000000 1.823212 9.423120 2.502538 10.825428 3.240398 4.670984 1.533654 5.732284 2.695960 0.000000 6.878925 2.337049 4.995888 4.197584 3.892428 2.526891 6.270782 1.532507 5.523960 7.108692 0.000000 8.074790 1.476481 6.310880 2.723358 5.045475 3.877951 7.480955 2.515281 6.883269 8.232491 1.524665 0.000000 10.370378 1.359119 8.615144 1.339454 7.426801 6.148299 9.840549 4.906633 9.099851 10.628720 3.627252 2.423714 0.000000 12.989162 4.108287 11.308402 2.461543 10.055802 8.852338 12.482216 7.526389 11.803995 13.221328 6.351263 5.012383 2.751254 0.000000 12.031199 3.593231 10.401829 1.393469 9.070274 7.991380 11.497962 6.569363 10.958149 12.175037 5.583809 4.116824 2.331170 1.425501 0.000000 11.415995 2.352959 9.633709 2.469884 8.555479 7.175916 10.923606 6.086247 10.040999 11.767000 4.668543 3.716816 1.441775 2.430231 2.805662 0.000000 12.668786 3.594295 10.921908 2.842773 9.789295 8.455532 12.181927 7.283889 11.346674 12.996966 5.931323 4.820727 2.398217 1.435142 2.458477 1.366653 0.000000 14.347456 5.533401 12.699230 3.744819 11.421118 10.250964 13.848505 8.896739 13.201848 14.564220 7.761670 6.391065 4.175493 1.425713 2.455165 3.746771 2.509622 0.000000 12.580695 4.770884 11.054450 2.428332 9.645783 8.735109 12.038942 7.238503 11.664474 12.624802 6.486463 4.964390 3.636394 2.471986 1.431635 4.237293 3.772386 2.825790 0.000000 14.773408 6.314776 13.198654 4.203734 11.845528 10.799075 14.263197 9.362845 13.751733 14.907065 8.390775 6.926909 4.976348 2.430068 2.810584 4.860162 3.756678 1.374354 2.433510 0.000000 13.934983 5.989386 12.426940 3.680582 11.017798 10.101696 13.406719 8.609148 13.028964 13.984051 7.822497 6.306410 4.754652 2.818394 2.423739 5.055909 4.252843 2.430092 1.372696 1.425123 0.000000 3.137833 6.432390 2.187085 7.734114 1.111647 2.191751 2.947407 2.783926 2.679877 3.157077 4.206496 5.188095 7.579177 10.126676 9.077521 8.768496 9.953320 11.459831 9.558131 11.809040 10.919527 0.000000 4.156276 6.400478 2.133505 7.694596 1.111780 2.177332 2.581283 2.752121 3.400969 3.460664 4.177820 5.152460 7.544121 10.088557 9.037151 8.736431 9.919042 11.420655 9.515255 11.767556 10.876490 1.781705 0.000000 4.351245 4.967683 2.733430 6.855085 2.184723 1.107133 4.197564 2.178678 2.847502 4.908104 2.758194 4.176258 6.282181 9.002813 8.236828 7.193730 8.502201 10.411638 9.065630 11.034959 10.415572 2.554746 3.099857 0.000000 5.097311 4.979210 2.660458 6.861205 2.175639 1.109160 3.917689 2.183866 3.498789 5.074491 2.770033 4.184355 6.291826 9.010657 8.242540 7.205539 8.512737 10.418804 9.068721 11.040037 10.418704 3.104149 2.537247 1.763134 0.000000 3.174440 9.255292 2.108109 10.912990 3.386592 4.465282 1.115160 5.777301 2.776476 2.187712 6.943989 8.237114 10.534496 13.212744 12.290683 11.540179 12.828645 14.595838 12.897798 15.070906 14.265610 3.969876 3.487359 4.791327 4.365268 0.000000 3.630811 8.510051 2.149998 9.887299 2.613550 3.933343 1.109077 4.897029 3.362579 2.197984 6.243712 7.328025 9.694222 12.263157 11.227589 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2.176436 2.906115 4.896808 2.804483 4.209575 6.416320 9.138275 8.272184 7.408707 8.711919 10.534876 9.022793 11.102844 10.408248 2.570712 3.089716 0.000000 5.242992 5.098350 2.750299 6.946773 2.166116 1.107080 3.973558 2.190323 3.605991 5.080315 2.797687 4.232478 6.431644 9.178289 8.332702 7.400977 8.720824 10.584428 9.110067 11.175285 10.498284 3.094229 2.483931 1.775152 0.000000 3.172748 9.505750 2.109974 11.089013 3.421964 4.555016 1.105555 5.900295 2.629085 2.192793 7.099693 8.412768 10.789632 13.470522 12.454897 11.864100 13.153960 14.839405 12.982953 15.254817 14.375432 3.945955 3.551901 4.813371 4.529851 0.000000 3.747599 8.689117 2.131301 10.040823 2.675638 3.977990 1.103369 5.013517 3.320425 2.225844 6.346214 7.483340 9.883847 12.458180 11.366092 11.048413 12.270552 13.783180 11.786742 14.103422 13.159162 3.238210 2.271712 4.613363 3.993654 1.791439 0.000000 6.069003 4.127591 4.178558 5.228655 2.778899 2.182529 5.083093 1.110123 5.105654 5.720601 2.183154 2.792084 5.164031 7.649523 6.552672 6.435022 7.559678 8.964956 7.057010 9.312619 8.443876 3.061215 2.576989 3.094079 2.557306 5.996442 4.818664 0.000000 5.393626 4.131705 4.184401 5.168966 2.807352 2.181775 5.280077 1.109972 4.634446 5.574502 2.185567 2.764421 5.143614 7.604946 6.486262 6.435652 7.544630 8.911715 6.962957 9.237344 8.349793 2.558965 3.186732 2.520581 3.102765 6.215473 5.356072 1.777136 0.000000 2.522336 8.736771 2.115043 10.501386 3.410627 4.002447 2.702749 5.463722 1.099437 3.216815 6.400888 7.808232 10.058629 12.780046 11.876301 11.020137 12.341491 14.171594 12.535279 14.696466 13.925662 3.737620 4.210338 3.644588 4.189740 2.509884 3.721781 6.013680 5.638320 0.000000 2.559534 7.289189 2.129081 8.947845 2.613562 2.871561 3.325988 4.123160 1.098137 3.615767 5.020290 6.334166 8.557306 11.218479 10.298824 9.558093 10.838625 12.588161 10.938397 13.085768 12.314319 2.656845 3.680894 2.252927 3.443715 3.698090 4.194480 4.869918 4.107325 1.817899 0.000000 2.485446 10.530044 3.406421 11.752411 4.220247 5.685932 2.222339 6.726583 3.535067 1.101461 8.151408 9.247361 11.695063 14.219054 13.052361 12.915603 14.114142 15.515213 13.352400 15.740800 14.707235 4.117358 4.302628 5.937800 6.057707 2.408827 2.754880 6.762812 6.670891 3.764048 4.499908 0.000000 2.478140 9.172525 2.965159 10.185351 3.108062 4.633851 2.225301 5.372022 3.400046 1.102342 6.880600 7.806533 10.248508 12.667311 11.445188 11.537113 12.669732 13.923207 11.662821 14.076602 13.000183 2.741017 3.086503 5.039909 5.199761 3.093489 2.472786 5.322543 5.191974 4.105104 4.104591 1.802970 0.000000 7.396310 2.615980 5.232364 4.649083 4.240822 2.821878 6.460208 2.186332 5.904762 7.389157 1.106988 2.162167 3.947647 6.696903 6.002272 4.838870 6.158857 8.113230 6.966436 8.819275 8.307892 4.778170 4.402559 3.172578 2.597887 7.108557 6.364406 2.526819 3.101770 6.563964 5.412387 8.431870 7.281311 0.000000 6.832180 2.645596 5.208231 4.624951 4.242598 2.793110 6.593459 2.187196 5.468360 7.260948 1.107152 2.161577 3.952989 6.683712 5.973700 4.862330 6.168446 8.093911 6.920367 8.784795 8.261370 4.465354 4.776240 2.572948 3.099739 7.265040 6.762818 3.101001 2.556235 6.181495 4.701129 8.341845 7.179561 1.778564 0.000000 7.930140 2.121701 6.646483 2.644937 5.308878 4.272873 7.810692 2.851199 7.054848 8.188261 2.202411 1.106009 2.706496 5.019889 3.955143 4.058636 5.026993 6.327870 4.613604 6.732895 5.987940 5.174616 5.544734 4.433656 4.815997 8.701678 7.795273 3.207802 2.615676 7.974607 6.363758 9.283480 7.768083 3.102505 2.528447 0.000000 8.394955 2.120017 6.642606 2.699498 5.278709 4.273970 7.669819 2.823683 7.380558 8.268974 2.202235 1.106504 2.730889 5.061588 4.010671 4.070150 5.050416 6.373790 4.681113 6.789490 6.053324 5.414050 5.190738 4.797948 4.497719 8.546850 7.419717 2.614161 3.119405 8.260829 6.892754 9.330810 7.823587 2.550600 3.103149 1.787753 0.000000 11.558363 2.580783 9.765661 3.418662 8.733001 7.284566 11.076631 6.305910 10.157083 11.861362 4.802274 4.064629 2.190509 3.461961 3.894576 1.092523 2.183684 4.698347 5.323461 5.909096 6.165695 8.999301 8.961720 7.254880 7.216954 11.721956 11.030619 6.632580 6.658827 10.781526 9.397234 12.941135 11.671360 4.686162 4.733547 4.518501 4.513489 0.000000 13.692254 4.545778 12.033391 3.949355 10.878686 9.518002 13.296224 8.346746 12.445761 13.975292 6.957402 5.859086 3.430830 2.196304 3.466386 2.161412 1.096070 2.770333 4.668799 4.161054 4.937390 11.024059 11.029133 9.545664 9.542149 14.020628 13.190806 8.539562 8.535311 13.144735 11.669387 15.066518 13.662319 6.965879 6.984028 6.051441 6.068859 2.537262 0.000000 15.097551 6.235388 13.628537 4.662642 12.332945 11.129581 14.798190 9.772468 14.085872 15.315437 8.589138 7.231255 4.875706 2.184087 3.475190 4.139501 2.760457 1.096998 3.941104 2.171561 3.449678 12.326290 12.388874 11.253310 11.290495 15.631863 14.625511 9.819898 9.778612 14.896711 13.329230 16.402416 14.846335 8.760989 8.750337 7.180600 7.219887 4.892596 2.554763 0.000000 11.543092 4.879501 10.440884 2.624701 8.974442 8.233286 11.347802 6.691451 11.007817 11.547116 6.212889 4.718085 3.956867 3.461617 2.169065 4.844527 4.635080 3.938381 1.094448 3.461683 2.183815 8.704431 8.874686 8.600142 8.703091 12.349329 11.098661 6.486986 6.373937 12.005258 10.420696 12.575363 10.849886 6.772993 6.716481 4.264456 4.339099 5.902534 5.605460 5.035334 0.000000 15.600483 7.472049 14.359444 5.337135 12.952993 11.962696 15.396741 10.477902 14.863578 15.726024 9.573417 8.074115 6.101202 3.450265 3.945799 5.889379 4.686285 2.168153 3.444094 1.095297 2.189925 12.790066 12.912326 12.192288 12.268116 16.332572 15.162620 10.383234 10.305624 15.781559 14.161755 16.783110 15.103268 9.908025 9.871976 7.812374 7.869255 6.851203 4.877271 2.506499 4.362084 0.000000 14.007584 6.952937 12.961363 4.591258 11.495381 10.732740 13.861332 9.193867 13.508426 14.031523 8.610974 7.087959 5.761289 3.936064 3.446994 6.153238 5.374202 3.437231 2.164909 2.188090 1.095777 11.209028 11.380246 11.065319 11.170015 14.866952 13.591251 8.985526 8.877501 14.503419 12.890860 15.047564 13.301905 9.100291 9.045072 6.663736 6.733274 7.239252 6.017622 4.348260 2.521007 2.511967 0.000000 0.8912924 0.0601285 0.0579560 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= 238 238 238 238 239 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11098 LenP2D= 34296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.23700539343 -1242.32492917607 -0.087923782643 -1242.52572297048 -0.200793794401 -1242.52728409127 -0.001561120798 -1242.56280439698 -0.035520305702 -1242.56520193145 -0.002397534472 -1242.56553327284 -0.000331341393 -1242.56557089862 -0.000037625778 -1242.56557741153 -0.000006512914 -1242.56552819217 0.000049219364 -1242.56552822819 -0.000000036024 -1242.56552839603 -0.000000167837 -1242.56552859673 -0.000000200697 -1242.56552861316 -0.000000016437 -1242.56552861430 -0.000000001137 -1242.56552861446 -0.000000000158 -1242.56552861449 -0.000000000032 -1242.56552861448 0.000000000014 -1242.56552861 18 1.237861284345e+03 -6.085591767712e+03 2.017743872897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78135643e-01 -2.16959800e-01 -5.83531459e-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 42 43 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016216616 0.000602221 0.045125480 -0.006445427 0.005313835 -0.001131020 0.005852038 -0.014534686 0.002118209 -0.000078228 0.001379976 -0.000221732 -0.001566807 0.008602119 -0.006405537 -0.000315770 -0.005488243 -0.001169088 0.000188738 0.012870870 -0.023569461 -0.000606892 0.002976545 0.000839288 0.005026471 0.016392338 -0.021871269 -0.006889954 -0.018046059 -0.004289115 -0.001037056 -0.003839842 0.000521652 -0.000723993 0.012570479 -0.002075454 0.014179929 0.000033161 0.000506228 0.008626907 0.004975297 -0.000491525 -0.012981981 -0.008080416 0.000856515 -0.013483366 -0.003538188 0.000084020 0.016171727 -0.000741749 0.000714147 -0.004371077 0.015213685 -0.002682761 -0.018594723 0.006742844 -0.001794427 0.008001335 -0.014717546 0.002732399 0.018083653 -0.006721208 0.001773176 -0.000941592 0.000458742 0.003294268 -0.001070848 0.004238117 0.000825762 0.000573498 -0.000675000 0.002003708 -0.001175146 -0.002970649 0.000350252 0.000407387 -0.003214600 0.004739009 0.001327685 0.003905491 0.002520269 -0.000341390 -0.000147110 -0.001420945 0.000008612 0.000052274 0.001333496 0.001755036 -0.003231445 0.001706942 -0.000315128 -0.003589942 -0.004202522 0.000545356 0.001171330 -0.001872867 0.001832265 0.000304609 -0.000534055 0.000834902 -0.003202699 -0.000021044 0.000747758 -0.002963515 0.001256734 -0.002020055 -0.003424033 0.000298519 -0.002023780 -0.003359855 0.000667101 -0.001655146 0.003572268 -0.000650594 0.002024361 0.002772058 -0.000386608 0.003625737 0.003550497 -0.000451684 -0.002501315 -0.001206032 0.000108108 0.005017392 -0.000141779 0.000208869 0.000525503 -0.003864159 0.000657561 0.045125480 0.007611022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.57932634112 -1242.57955882882 -0.000232487700 -1242.57955875819 0.000000070629 -1242.57979449169 -0.000235733502 -1242.57979397688 0.000000514815 -1242.57979490678 -0.000000929902 -1242.57979493869 -0.000000031911 -1242.57979495984 -0.000000021150 -1242.57979496133 -0.000000001484 -1242.57979496161 -0.000000000285 -1242.57979496163 -0.000000000017 -1242.57979496 11 1.237192111836e+03 -6.057586664327e+03 2.004114489861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V -88.054584 -18.793196 -14.012679 -13.995009 -9.993115 -9.945744 -9.945271 -9.943249 -9.936263 -9.926623 -9.926185 -9.922711 -9.919408 -9.918434 -9.913255 -9.912486 -9.910726 -9.905745 -9.900736 -9.896892 -9.896863 -7.654922 -5.678035 -5.674250 -5.663887 -0.976948 -0.867315 -0.862316 -0.773002 -0.740102 -0.734109 -0.707855 -0.686959 -0.674319 -0.669099 -0.659466 -0.624323 -0.585905 -0.570157 -0.552429 -0.544493 -0.532801 -0.525117 -0.515453 -0.482237 -0.476782 -0.463010 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0.72189 0.62208 0.85582 0.88092 0.91921 0.05870 0.13647 0.17964 1.17445 0.81411 0.72996 0.77542 0.92981 0.85893 0.79723 0.28381 0.17652 0.12215 1.17438 0.81423 0.71953 0.76375 0.94282 0.89268 0.79066 0.30520 0.18546 0.11424 1.17427 0.81419 0.72391 0.62088 0.85192 0.88598 0.93131 0.05028 0.13516 0.20994 1.17443 0.81411 0.74760 0.62308 0.78987 0.81623 0.97028 0.04393 0.08974 0.22049 1.17442 0.81409 0.78527 0.27531 0.81076 0.91118 0.80358 -0.00039 0.13723 0.18931 1.17433 0.81393 0.75613 0.41044 0.92044 0.90442 0.79345 -0.21463 -0.16407 0.19606 1.17438 0.81385 0.76467 0.40126 0.85611 0.93206 0.78880 0.12884 -0.00838 0.20252 1.17434 0.81413 0.75187 0.52893 0.91549 0.92436 0.78892 0.01503 0.18134 0.23941 1.17442 0.81404 0.75847 0.52490 0.94065 0.91778 0.74475 0.10387 0.06765 0.22805 1.17438 0.81405 0.75319 0.55103 0.91762 0.92686 0.76810 0.10073 0.14391 0.24264 1.17439 0.81403 0.75521 0.53510 0.93742 0.90997 0.76450 0.05625 0.13652 0.22972 1.17440 0.81416 0.75362 0.53379 0.93450 0.90537 0.76742 0.13871 -0.00325 0.23568 1.17443 0.81415 0.75663 0.53616 0.91529 0.92715 0.75742 -0.02970 0.12701 0.24143 0.51062 0.27757 0.51652 0.27536 0.51420 0.29096 0.51218 0.27357 0.51481 0.25161 0.51519 0.24436 0.51328 0.29573 0.51291 0.29087 0.51387 0.20291 0.51409 0.23388 0.51000 0.22793 0.51284 0.22974 0.51195 0.27419 0.51215 0.27593 0.51262 0.26371 0.51304 0.26692 0.51070 0.23575 0.51474 0.24096 0.51540 0.25164 0.51272 0.23060 0.51581 0.25504 0.51561 0.25450 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 42 43 S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.113178 -0.258904 -0.029780 -0.050426 -0.332271 -0.378396 -0.374354 -0.363297 -0.662388 -0.702955 -0.397858 -0.289775 0.099236 0.409506 -0.054125 -0.333820 -0.274581 -0.392519 -0.313127 -0.254396 -0.219967 0.211809 0.208117 0.194843 0.214249 0.233583 0.240457 0.190991 0.196216 0.283225 0.252026 0.262074 0.257412 0.213863 0.211920 0.223675 0.220035 0.253546 0.244294 0.232964 0.256682 0.229147 0.229892 0.00000 6.11582938e-01 -6.20504704e-02 -8.18557496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5545 -0.1577 -2.0806 2.6019 -125.8333 -124.7955 -141.4957 4.6108 17.7473 2.4070 4.8749 5.9126 -10.7876 4.6108 17.7473 2.4070 478.3362 37.8871 -76.7225 95.0136 11.0524 -157.0690 93.6998 20.7920 -16.2821 -45.2475 -21700.3111 -1167.7169 -663.4155 -28.0438 1592.5153 -160.8299 114.7284 427.2531 175.7148 -3568.3552 -4301.0904 -321.8106 146.6521 130.7325 -78.9463 0 -1242.579795 9.998E-9 7.429E-6 3.6243832,4.3959027,-8.0202859,3.4280046,13.1946512,1.7895562 C01 [X(C17H22N2O1S1)] 0.6115829 -0.0620505 -0.8185575 @ 0.000000272 -0.000001675 0.000002854 -0.000003211 -0.000008816 0.000010002 -0.000005380 0.000004153 -0.000002529 -0.000006506 0.000014674 0.000002729 0.000001344 0.000002822 0.000001532 0.000004482 -0.000009582 0.000006988 0.000006268 0.000006368 0.000042610 -0.000008695 0.000002825 -0.000004093 -0.000006907 -0.000015505 -0.000013218 0.000000413 -0.000007776 -0.000040201 -0.000002542 -0.000005117 0.000004048 0.000018381 -0.000001205 -0.000011159 0.000002939 -0.000016180 -0.000006400 -0.000004712 0.000006729 0.000004511 0.000003614 -0.000005287 -0.000008512 -0.000000611 0.000010308 0.000006426 -0.000006283 -0.000004349 -0.000001647 0.000000868 -0.000007002 0.000003834 0.000001781 -0.000000017 0.000003422 0.000001171 0.000002788 -0.000003752 -0.000005414 0.000001040 -0.000002146 0.000006271 -0.000004545 0.000001338 -0.000004059 0.000004920 -0.000000617 -0.000004005 0.000002024 -0.000003218 0.000001434 0.000006519 0.000001740 -0.000007448 0.000003489 -0.000013752 0.000001676 0.000008158 -0.000003939 0.000001006 0.000003300 0.000000162 0.000001937 -0.000002636 0.000000633 0.000003125 0.000003217 0.000000891 0.000003073 -0.000006110 -0.000000791 0.000000337 0.000003515 0.000005429 0.000001316 0.000001894 0.000004572 0.000005608 0.000001997 0.000005114 -0.000004383 0.000004914 0.000001604 0.000000693 0.000006385 0.000000674 -0.000002817 -0.000000916 -0.000000494 0.000002581 -0.000000931 0.000004477 0.000001932 -0.000000708 0.000004127 0.000000040 -0.000001046 0.000002062 0.000002543 -0.000001889 -0.000001992 -0.000001368 0.000000339 -0.000000181 -0.000000762 -0.000001087 -0.000003139 280.25969999999984 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000218916 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.25969999999984 0 1 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5243.inp" -scrdir="/scratch/" chk=000218916-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 000218916 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000204 0.000050 0.074643 0.022255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.602618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.7002622327 262 604 262 81 81 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 43 43 43 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 0 0 280.25969999999984 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.238268 0.000000 2.778180 7.504129 0.000000 10.545966 2.362972 9.091877 0.000000 3.459384 6.333841 1.492659 7.736026 0.000000 4.598078 4.985776 2.518421 6.648806 1.541601 0.000000 2.776897 8.757208 1.481707 10.204996 2.503864 3.826891 0.000000 5.649047 3.817489 3.892262 5.201701 2.563602 1.545122 5.040195 0.000000 2.000458 7.983891 1.441816 9.617689 2.471892 3.192156 2.348019 4.558717 0.000000 1.896184 9.442124 2.487723 10.670311 3.156543 4.630233 1.568902 5.641635 2.723769 0.000000 6.922857 2.418257 5.086387 4.238664 3.942707 2.568064 6.351921 1.546352 5.621113 7.069840 0.000000 8.046240 1.487493 6.403023 2.738703 5.110098 3.925774 7.577714 2.546496 6.955079 8.158443 1.529252 0.000000 10.409499 1.388018 8.782970 1.338006 7.541551 6.271596 9.994944 4.982743 9.266542 10.604207 3.717151 2.450987 0.000000 12.944908 4.171718 11.466900 2.485473 10.156261 8.978778 12.623864 7.598828 11.947214 13.132772 6.460269 5.064613 2.785227 0.000000 11.849602 3.621638 10.464241 1.391862 9.090418 8.034701 11.553972 6.573449 10.981908 11.976256 5.628122 4.130381 2.337191 1.448236 0.000000 11.569108 2.387693 9.873029 2.459832 8.721448 7.357033 11.136721 6.199255 10.307057 11.825984 4.796179 3.749994 1.439515 2.450180 2.804475 0.000000 12.774449 3.654144 11.154957 2.853286 9.949177 8.636809 12.389714 7.397115 11.595458 13.022240 6.068967 4.874130 2.423633 1.439217 2.467917 1.388428 0.000000 14.252883 5.600035 12.839853 3.771859 11.503341 10.366493 13.970556 8.957619 13.320419 14.434098 7.867535 6.442897 4.212701 1.429334 2.484418 3.776209 2.522757 0.000000 12.241642 4.791340 11.032950 2.428460 9.595741 8.715384 12.017748 7.192126 11.576611 12.302856 6.493759 4.965473 3.639536 2.480097 1.429101 4.233574 3.775719 2.844114 0.000000 14.552052 6.389484 13.277070 4.242100 11.877668 10.872165 14.327048 9.392254 13.784074 14.678450 8.478144 6.979564 5.025856 2.455554 2.850597 4.905049 3.791281 1.399060 2.458541 0.000000 13.597533 6.045597 12.430358 3.711149 10.989692 10.114034 13.404038 8.591815 12.964937 13.664973 7.867630 6.339546 4.790959 2.840342 2.454057 5.084974 4.278435 2.450533 1.399748 1.429777 0.000000 3.052989 6.526742 2.158672 7.695698 1.115629 2.189051 2.947174 2.776396 2.661264 3.019379 4.235255 5.209953 7.641827 10.147695 9.007312 8.891240 10.055462 11.451947 9.395804 11.732422 10.771849 0.000000 4.144579 6.528604 2.107902 7.781521 1.106389 2.169283 2.576464 2.817112 3.369044 3.329138 4.233815 5.254828 7.673919 10.214643 9.105617 8.891945 10.077920 11.533148 9.537818 11.849335 10.917943 1.790081 0.000000 4.432190 5.106929 2.756240 6.894428 2.184001 1.108606 4.212176 2.176436 2.906114 4.896808 2.804484 4.209576 6.416321 9.138275 8.272185 7.408707 8.711920 10.534876 9.022793 11.102844 10.408248 2.570712 3.089716 0.000000 5.242991 5.098350 2.750299 6.946773 2.166116 1.107079 3.973557 2.190323 3.605991 5.080315 2.797687 4.232478 6.431645 9.178290 8.332702 7.400977 8.720824 10.584428 9.110067 11.175285 10.498284 3.094228 2.483930 1.775152 0.000000 3.172748 9.505750 2.109973 11.089012 3.421963 4.555015 1.105555 5.900294 2.629085 2.192794 7.099692 8.412768 10.789632 13.470522 12.454897 11.864100 13.153960 14.839405 12.982953 15.254816 14.375432 3.945956 3.551901 4.813371 4.529850 0.000000 3.747599 8.689116 2.131301 10.040823 2.675637 3.977990 1.103369 5.013517 3.320425 2.225844 6.346214 7.483340 9.883847 12.458180 11.366092 11.048413 12.270552 13.783180 11.786742 14.103421 13.159162 3.238210 2.271712 4.613363 3.993653 1.791439 0.000000 6.069002 4.127591 4.178558 5.228655 2.778899 2.182529 5.083092 1.110123 5.105654 5.720601 2.183154 2.792084 5.164032 7.649523 6.552672 6.435022 7.559679 8.964956 7.057010 9.312619 8.443876 3.061215 2.576989 3.094079 2.557306 5.996442 4.818664 0.000000 5.393625 4.131704 4.184401 5.168966 2.807352 2.181775 5.280076 1.109972 4.634446 5.574503 2.185567 2.764420 5.143615 7.604947 6.486262 6.435652 7.544631 8.911715 6.962957 9.237344 8.349793 2.558964 3.186732 2.520582 3.102765 6.215472 5.356071 1.777135 0.000000 2.522335 8.736771 2.115043 10.501386 3.410627 4.002447 2.702749 5.463721 1.099437 3.216815 6.400888 7.808232 10.058629 12.780046 11.876302 11.020137 12.341491 14.171594 12.535279 14.696466 13.925662 3.737620 4.210338 3.644587 4.189740 2.509884 3.721781 6.013680 5.638320 0.000000 2.559534 7.289189 2.129081 8.947844 2.613562 2.871561 3.325988 4.123160 1.098137 3.615767 5.020289 6.334165 8.557306 11.218479 10.298824 9.558093 10.838625 12.588160 10.938397 13.085768 12.314319 2.656845 3.680894 2.252927 3.443714 3.698090 4.194480 4.869918 4.107325 1.817899 0.000000 2.485446 10.530044 3.406421 11.752411 4.220246 5.685931 2.222339 6.726583 3.535066 1.101460 8.151408 9.247360 11.695063 14.219054 13.052360 12.915603 14.114142 15.515212 13.352400 15.740799 14.707234 4.117358 4.302628 5.937800 6.057707 2.408828 2.754880 6.762812 6.670891 3.764048 4.499909 0.000000 2.478140 9.172524 2.965159 10.185350 3.108062 4.633851 2.225301 5.372022 3.400045 1.102342 6.880599 7.806532 10.248508 12.667311 11.445188 11.537113 12.669732 13.923207 11.662820 14.076601 13.000182 2.741017 3.086502 5.039909 5.199760 3.093489 2.472786 5.322543 5.191974 4.105103 4.104591 1.802970 0.000000 7.396310 2.615979 5.232364 4.649083 4.240823 2.821879 6.460208 2.186332 5.904763 7.389158 1.106989 2.162167 3.947647 6.696903 6.002272 4.838869 6.158857 8.113230 6.966436 8.819275 8.307892 4.778170 4.402560 3.172578 2.597888 7.108557 6.364407 2.526820 3.101771 6.563964 5.412387 8.431871 7.281311 0.000000 6.832180 2.645596 5.208231 4.624950 4.242598 2.793110 6.593458 2.187195 5.468360 7.260949 1.107152 2.161577 3.952989 6.683713 5.973700 4.862331 6.168447 8.093911 6.920367 8.784796 8.261370 4.465353 4.776240 2.572948 3.099739 7.265039 6.762817 3.101000 2.556235 6.181495 4.701128 8.341845 7.179560 1.778563 0.000000 7.930139 2.121701 6.646483 2.644937 5.308878 4.272873 7.810692 2.851199 7.054848 8.188261 2.202411 1.106010 2.706497 5.019890 3.955143 4.058636 5.026994 6.327870 4.613604 6.732895 5.987940 5.174616 5.544734 4.433657 4.815997 8.701678 7.795273 3.207802 2.615676 7.974607 6.363758 9.283480 7.768082 3.102505 2.528448 0.000000 8.394954 2.120017 6.642606 2.699498 5.278709 4.273970 7.669818 2.823683 7.380558 8.268974 2.202235 1.106504 2.730890 5.061589 4.010671 4.070150 5.050417 6.373790 4.681113 6.789490 6.053324 5.414049 5.190738 4.797948 4.497719 8.546849 7.419716 2.614161 3.119405 8.260829 6.892754 9.330809 7.823586 2.550600 3.103148 1.787753 0.000000 11.558363 2.580784 9.765661 3.418662 8.733001 7.284567 11.076631 6.305910 10.157083 11.861362 4.802274 4.064629 2.190509 3.461962 3.894576 1.092524 2.183685 4.698347 5.323462 5.909097 6.165695 8.999300 8.961720 7.254880 7.216955 11.721955 11.030618 6.632581 6.658827 10.781526 9.397234 12.941135 11.671359 4.686161 4.733547 4.518502 4.513489 0.000000 13.692254 4.545778 12.033391 3.949356 10.878687 9.518002 13.296223 8.346746 12.445761 13.975293 6.957402 5.859086 3.430830 2.196304 3.466386 2.161412 1.096070 2.770333 4.668800 4.161054 4.937390 11.024059 11.029133 9.545664 9.542149 14.020628 13.190805 8.539562 8.535311 13.144735 11.669387 15.066517 13.662318 6.965878 6.984028 6.051441 6.068859 2.537262 0.000000 15.097551 6.235388 13.628538 4.662643 12.332946 11.129581 14.798190 9.772469 14.085872 15.315437 8.589138 7.231255 4.875706 2.184087 3.475190 4.139501 2.760457 1.096998 3.941105 2.171561 3.449678 12.326290 12.388874 11.253311 11.290496 15.631863 14.625511 9.819899 9.778613 14.896711 13.329230 16.402416 14.846334 8.760989 8.750338 7.180600 7.219888 4.892597 2.554764 0.000000 11.543091 4.879501 10.440884 2.624701 8.974442 8.233286 11.347802 6.691451 11.007816 11.547116 6.212889 4.718085 3.956867 3.461617 2.169065 4.844526 4.635080 3.938381 1.094448 3.461683 2.183815 8.704431 8.874686 8.600142 8.703091 12.349328 11.098660 6.486986 6.373937 12.005257 10.420696 12.575362 10.849885 6.772992 6.716481 4.264455 4.339099 5.902534 5.605460 5.035334 0.000000 15.600482 7.472049 14.359445 5.337135 12.952993 11.962696 15.396740 10.477902 14.863578 15.726024 9.573417 8.074116 6.101202 3.450265 3.945799 5.889379 4.686285 2.168153 3.444094 1.095297 2.189924 12.790065 12.912326 12.192288 12.268116 16.332572 15.162620 10.383234 10.305624 15.781559 14.161755 16.783110 15.103268 9.908025 9.871976 7.812374 7.869255 6.851204 4.877272 2.506499 4.362084 0.000000 14.007584 6.952937 12.961364 4.591258 11.495382 10.732740 13.861332 9.193868 13.508426 14.031524 8.610974 7.087959 5.761289 3.936064 3.446994 6.153238 5.374203 3.437231 2.164909 2.188090 1.095777 11.209028 11.380247 11.065320 11.170015 14.866952 13.591251 8.985527 8.877502 14.503420 12.890860 15.047563 13.301904 9.100291 9.045072 6.663736 6.733274 7.239253 6.017623 4.348259 2.521008 2.511967 0.000000 C17H22N2OS 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 0 0 280.25969999999984 AuxInfo=1/0/N:8,20,21,6,11,18,19,17,16,5,7,12,10,9,14,15,13,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2/rA:43SONN2CCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s1s3;s1s7;s8;s2s11;s2s4;;s4s14;s13;s14s16;s14;s15;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8912924 0.0601285 0.0579560 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= 15225 NPrTT= 75972 LenC2= 11098 LenP2D= 34296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.26648004376 -1242.33926717008 -0.072787126313 -1242.53117714666 -0.191909976586 -1242.54510881375 -0.013931667085 -1242.57668378497 -0.031574971219 -1242.57951418013 -0.002830395159 -1242.57988218581 -0.000368005679 -1242.57991290628 -0.000030720479 -1242.57992073770 -0.000007831416 -1242.57981206068 0.000108677016 -1242.57981212058 -0.000000059897 -1242.57981225103 -0.000000130452 -1242.57981243083 -0.000000179795 -1242.57981245295 -0.000000022121 -1242.57981245376 -0.000000000816 -1242.57981245385 -0.000000000085 -1242.57981245387 -0.000000000017 -1242.57981245 17 1.237191859629e+03 -6.057586045957e+03 2.004114111642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630217. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.27D+02 1.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.02D+02 2.55D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 7.19D-01 9.07D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.88D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 5.69D-08 2.21D-05. 8 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.70D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.44D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.976 -18.433 221.464 -3.135 -7.635 139.859 492.866 -48.688 466.090 -3.682 -16.087 250.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3125.600S 2017-11-28T17:30:57.000+01:00 -88.05458 -18.79320 -14.01267 -13.99502 -9.99313 -9.94575 -9.94527 -9.94325 -9.93626 -9.92662 -9.92620 -9.92271 -9.91942 -9.91846 -9.91326 -9.91250 -9.91073 -9.90575 -9.90073 -9.89689 -9.89686 -7.65492 -5.67803 -5.67425 -5.66388 -0.97695 -0.86731 -0.86232 -0.77301 -0.74011 -0.73411 -0.70786 -0.68696 -0.67432 -0.66910 -0.65946 -0.62432 -0.58591 -0.57016 -0.55243 -0.54450 -0.53280 -0.52512 -0.51545 -0.48224 -0.47679 -0.46302 -0.44597 -0.44235 -0.42703 -0.41962 -0.41461 -0.41019 -0.39762 -0.39019 -0.38450 -0.37696 -0.37265 -0.37062 -0.36107 -0.34936 -0.34767 -0.34061 -0.33322 -0.32254 -0.32100 -0.31386 -0.31025 -0.30302 -0.29993 -0.29662 -0.28637 -0.28486 -0.27687 -0.27291 -0.26367 -0.21619 -0.21588 -0.20164 -0.18633 -0.17435 -0.07976 -0.04488 -0.01977 -0.00472 0.02820 0.04350 0.05473 0.07363 0.08032 0.08912 0.09825 0.10270 0.10810 0.10933 0.11049 0.12561 0.12637 0.12751 0.13106 0.13299 0.14156 0.14398 0.14517 0.15424 0.16075 0.16299 0.16513 0.17250 0.17554 0.17837 0.18772 0.19631 0.19853 0.20313 0.20977 0.21299 0.21589 0.22151 0.22733 0.23622 0.23797 0.24157 0.24536 0.24701 0.25137 0.25488 0.26540 0.27108 0.27835 0.27986 0.29657 0.29843 0.30145 0.30590 0.31146 0.31622 0.32184 0.32986 0.33775 0.34159 0.34546 0.35009 0.35174 0.35378 0.35807 0.35965 0.36694 0.37085 0.37310 0.38725 0.39172 0.39798 0.40024 0.40614 0.40817 0.41576 0.42121 0.43690 0.44014 0.44564 0.44831 0.45339 0.45588 0.46373 0.48217 0.48948 0.49615 0.50300 0.51719 0.52544 0.53613 0.54344 0.55070 0.57532 0.58155 0.60299 0.61882 0.62561 0.62962 0.63658 0.65318 0.67041 0.68212 0.68972 0.71072 0.73206 0.74311 0.76490 0.78058 0.81996 0.82914 0.83462 0.84293 0.86279 0.87112 0.89553 0.91556 0.92764 0.93692 0.94420 0.94595 0.96086 0.96565 0.97218 0.99043 1.00643 1.00922 1.01280 1.03082 1.04434 1.06410 1.07357 1.08328 1.11069 1.11394 1.12427 1.13176 1.14339 1.15189 1.15808 1.17908 1.18482 1.20170 1.20509 1.22142 1.23583 1.25842 1.29030 1.35740 1.36834 1.40877 1.44850 1.46099 1.49317 1.53512 1.79668 5.16236 5.17938 5.20774 7.38059 22.27002 22.44177 22.46970 22.51365 22.51913 22.55762 22.56942 22.57116 22.57835 22.61351 22.61955 22.66197 22.66872 22.67737 22.68196 22.73310 22.77058 31.51021 31.56209 41.56284 191.61169 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 42 43 S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.113143 -0.258911 -0.029916 -0.050291 -0.332179 -0.378411 -0.374164 -0.363290 -0.662286 -0.703056 -0.397806 -0.289707 0.098962 0.409545 -0.054115 -0.333716 -0.274698 -0.392477 -0.313202 -0.254396 -0.219936 0.211784 0.208090 0.194844 0.214252 0.233566 0.240416 0.190987 0.196207 0.283214 0.252013 0.262096 0.257421 0.213845 0.211904 0.223663 0.220013 0.253549 0.244334 0.232968 0.256707 0.229152 0.229883 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 21 S O N N C C C C C C C C C C C C C C C C C 0.113143 -0.258911 -0.029916 -0.050291 0.087694 0.030685 0.099818 0.023904 -0.127059 -0.183540 0.027943 0.153970 0.098962 0.409545 -0.054115 -0.080167 -0.030365 -0.159509 -0.056495 -0.025243 0.009947 0.00000 -6.33296294e-01 -2.02628725e-01 -7.78265056e-01 3.10976087e+02 -1.84325775e+01 2.21464122e+02 -3.13463772e+00 -7.63509519e+00 1.39859184e+02 -5.8100 -0.0017 -0.0012 0.0002 4.4213 5.7889 15.8400 23.3766 30.6442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2365 22.0461 30.3489 41.9679 62.1462 76.7370 88.0197 109.0387 123.7017 134.0184 155.4813 162.8240 179.6284 186.3950 225.6634 306.3941 314.5281 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