Gaussian 09 GINC-KIMIK2078 CBGUSER 000264902 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12627.inp" -scrdir="/scratch/" chk=000264902.chk nprocshared=4 mem=3GB #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 000264902 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 16 16 12 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 15.9949146 15.9949146 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 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 0 0 0 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 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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 9 18 20 4 5 9 11 6 13 7 21 22 8 10 8 23 24 14 12 15 25 26 27 28 29 13 30 31 32 15 16 17 19 33 18 34 19 35 36 37 38 1.2019 1.3764 1.4478 1.5362 1.5388 1.5525 1.5292 1.4413 1.3449 1.5429 1.1067 1.1084 1.3676 1.5136 1.4902 1.1116 1.1095 1.4675 1.529 1.5118 1.1058 1.1059 1.0971 1.0963 1.0977 1.5048 1.1061 1.1064 1.0753 1.4281 1.3937 1.3871 1.395 1.0888 1.4069 1.0822 1.4108 1.0873 1.0937 1.0936 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 5 5 9 3 3 6 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 1 1 3 6 6 6 15 15 25 3 3 3 27 27 28 9 9 9 13 13 30 4 4 12 8 8 15 10 10 14 14 14 19 15 15 18 2 2 17 16 16 18 2 2 2 36 36 37 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 20 5 9 11 9 11 11 6 13 13 7 21 22 21 22 22 8 10 10 8 23 24 23 24 24 7 14 14 3 12 12 15 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 12 32 32 15 16 16 14 17 17 19 33 33 18 34 34 17 19 19 18 35 35 36 37 38 37 38 38 118.1019 109.8777 102.0436 111.3841 113.0013 112.3688 107.7132 115.4838 112.3829 131.8049 112.1654 109.8861 109.2285 110.109 109.2781 105.9783 121.4757 127.1886 111.313 112.3272 109.9288 109.3752 109.0161 110.2725 105.7076 124.6374 109.212 126.1485 126.5241 125.5642 107.9101 102.223 111.8557 111.792 112.0539 112.1275 106.89 111.2736 111.8569 110.8363 107.9215 107.7763 106.9732 104.4258 111.3006 110.6589 112.2717 112.6179 105.7005 111.8784 127.6315 120.4552 107.7897 131.7532 120.4571 109.461 129.0089 121.5301 119.0394 120.687 120.2736 116.6715 121.1642 122.1643 124.9315 112.2449 122.8236 119.4782 121.3752 119.1466 110.3331 110.3357 101.7396 112.0113 110.9839 110.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 5 5 9 9 11 11 4 4 4 9 9 9 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 9 9 9 3 3 13 13 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 10 10 4 4 4 8 8 8 5 5 23 23 24 24 6 6 7 7 1 1 1 3 3 3 6 6 25 25 26 26 9 9 30 30 31 31 8 8 16 16 8 8 15 15 10 10 14 14 14 14 33 33 15 15 34 34 2 2 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 17 19 36 37 38 6 13 6 13 6 13 7 21 22 7 21 22 7 21 22 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 8 10 8 10 12 32 12 32 8 23 24 8 23 24 8 23 24 7 14 7 14 15 25 26 15 25 26 6 14 6 14 6 14 15 16 15 16 13 30 31 13 30 31 14 17 14 17 14 17 4 32 4 32 4 32 10 17 10 17 19 33 19 33 18 34 18 34 18 35 18 35 2 19 2 19 16 35 16 35 0.087 -179.9225 62.1286 -62.1768 179.9728 45.1901 -129.0177 165.3224 -8.8855 -79.9917 105.8005 -55.9777 -178.8074 65.3316 -169.2137 67.9566 -47.9044 68.6373 -54.1924 -170.0534 -168.8956 11.5467 -50.974 129.4683 73.748 -105.8097 -175.5495 -54.7543 64.5341 60.6702 -178.5347 -59.2462 -64.4307 56.3644 175.6529 -18.6603 163.2272 154.1482 -23.9643 2.6173 -179.5479 -170.3628 7.472 39.9031 -81.6696 162.6875 162.6068 41.0342 -74.6088 -81.3777 157.0497 41.4067 1.7654 -178.7343 -179.8486 -0.3483 178.6316 58.5767 -61.2574 0.3595 -119.6954 120.4705 -12.7353 167.849 109.3571 -70.0586 -135.0125 45.5718 0.1845 -179.8375 179.6754 -0.3466 169.9959 48.6418 -68.579 -10.441 -131.7951 110.9841 -0.2363 179.7533 119.6801 -60.3303 -120.1129 59.8766 5.023 -172.9879 125.732 -52.2789 -115.097 66.8922 0.0501 -179.9404 -179.9309 0.0786 179.9548 -0.0215 -0.0694 179.9542 179.9658 -0.0035 -0.0457 179.985 0.0315 -179.9935 -179.992 -0.0171 179.997 0.0074 -0.034 179.9764 -179.9912 0.0333 -0.0004 -179.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10749 LenP2D= 35045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00388 0.00511 0.00864 0.00948 0.01059 0.01101 0.01235 0.01332 0.01427 0.01532 0.01693 0.01798 0.01977 0.02004 0.02025 0.02057 0.02134 0.02136 0.02161 0.02164 0.03136 0.03539 0.04430 0.04721 0.04814 0.05193 0.05577 0.05640 0.05702 0.06100 0.06944 0.07106 0.07703 0.08014 0.08281 0.08491 0.08587 0.09178 0.09389 0.09763 0.09944 0.10595 0.11293 0.12899 0.15152 0.15982 0.15991 0.16000 0.16000 0.16006 0.16010 0.16016 0.16047 0.16544 0.16851 0.20171 0.22353 0.22468 0.23547 0.23872 0.24259 0.24660 0.24869 0.25143 0.25287 0.25427 0.26977 0.27429 0.27752 0.28756 0.28987 0.30092 0.30455 0.30620 0.31127 0.32441 0.32633 0.32675 0.32783 0.32927 0.32957 0.33012 0.33042 0.33056 0.33908 0.33949 0.34025 0.34124 0.34394 0.34523 0.34968 0.35116 0.35153 0.35930 0.36711 0.37425 0.38319 0.39783 0.42181 0.42932 0.45243 0.46215 0.46586 0.48118 0.52471 0.53181 0.88232 RFO step: Lambda=-3.66752154D-07. 1 2 3 0.00125760 0.00000136 0.00000000 0.00000287 0.00000270 0.00000270 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.36705 2.65661 2.76571 2.89675 2.93346 2.92213 2.95441 2.73497 2.59373 2.93962 2.08839 2.09171 2.62593 2.88086 2.85931 2.09812 2.09390 2.77370 2.92299 2.87990 2.09492 2.09394 2.08811 2.08809 2.08578 2.86696 2.09298 2.09986 2.06820 2.70050 2.67710 2.65325 2.66125 2.07040 2.68833 2.06812 2.68449 2.06765 2.09327 2.09323 2.07851 2.05450 1.93281 1.78225 1.93935 2.00944 1.93464 1.85946 2.03986 1.94980 2.29193 1.93734 1.92122 1.89845 1.93089 1.90176 1.87264 2.11821 2.23818 1.92651 1.95243 1.92632 1.90648 1.91506 1.91946 1.84084 2.16192 1.90609 2.21467 2.19559 2.19545 1.89208 1.79420 1.95265 1.95325 1.95040 1.95658 1.85922 1.91938 1.94106 1.92828 1.89482 1.90254 1.87669 1.79790 1.92770 1.90969 1.98896 1.99205 1.84781 1.95372 2.18497 2.14243 1.89633 2.29529 2.09155 1.90150 2.26207 2.11961 2.08066 2.11230 2.09022 2.06083 2.10519 2.11716 2.16871 2.00275 2.11173 2.10198 2.12103 2.06017 1.94443 1.94406 1.83517 1.91186 1.91329 1.91358 -0.00475 3.13749 1.07434 -1.06616 -3.13758 0.71105 -2.37678 2.85917 -0.22866 -1.44713 1.74823 -0.99050 -3.13431 1.10173 -3.00088 1.13850 -0.90865 1.17038 -0.97343 -3.02058 -2.86020 0.29303 -0.76487 2.38836 1.38753 -1.74243 -3.09237 -0.99283 1.08986 1.03368 3.13323 -1.06727 -1.16466 0.93489 3.01757 -0.20522 2.96414 2.86985 -0.24397 0.07461 -3.13475 -3.00312 0.07071 0.76721 -1.37038 2.89649 2.90543 0.76784 -1.24848 -1.32305 2.82255 0.80623 -0.02420 -3.13347 3.09412 -0.01515 3.13245 1.03723 -1.04787 0.01616 -2.07906 2.11903 -0.27135 2.83208 1.87264 -1.30711 -2.39317 0.71027 0.00759 -3.13905 -3.10045 0.03609 2.89678 0.76623 -1.26119 -0.25645 -2.38700 1.86877 -0.01122 3.13529 2.08556 -1.05111 -2.11179 1.03472 0.11472 -2.96103 2.20344 -0.87231 -1.95381 1.25362 0.00299 3.14015 -3.13424 0.00291 -3.14001 0.00364 -0.00394 3.13972 3.13639 -0.00346 0.00025 -3.13960 0.00188 -3.13970 3.14143 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-0.00002 0.00007 0.00010 0.00007 -0.00001 -0.00006 0.00009 0.00038 0.00003 0.00001 -0.00003 0.00008 0.00003 0.00008 0.00012 -0.00013 0.00019 0.00010 0.00003 0.00003 0.00004 0.00002 0.00005 0.00003 0.00015 0.00009 0.00003 0.00005 0.00006 0.00004 -0.00037 0.00055 -0.00011 -0.00074 0.00019 0.00027 -0.00026 -0.00016 -0.00004 0.00021 0.00009 0.00024 0.00012 -0.00013 -0.00003 -0.00031 0.00024 -0.00027 0.00001 -0.00006 -0.00038 0.00036 -0.00029 0.00038 -0.00001 -0.00008 -0.00006 0.00016 0.00011 0.00021 -0.00031 0.00001 -0.00016 0.00009 0.00006 -0.00003 0.00003 0.00030 -0.00001 -0.00001 0.00002 -0.00021 -0.00010 -0.00014 0.00041 -0.00040 0.00047 -0.00049 0.00014 0.00010 0.00031 -0.00035 0.00005 -0.00004 -0.00001 -0.00002 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00010 0.00010 -0.00020 -0.00031 0.00041 -0.00010 0.00003 0.00002 -0.00005 -0.00007 -0.00016 0.00021 -0.00005 0.00003 0.00005 0.00018 0.00008 -0.00008 0.00014 0.00004 -0.00093 -0.00099 -0.00049 -0.00055 -0.00113 -0.00120 0.00067 0.00060 0.00076 0.00030 0.00023 0.00039 0.00029 0.00023 0.00039 0.00222 0.00142 0.00292 0.00212 0.00319 0.00240 -0.00035 -0.00013 -0.00027 -0.00071 -0.00050 -0.00063 -0.00095 -0.00073 -0.00087 0.00016 0.00158 0.00023 0.00165 -0.00058 0.00027 -0.00064 0.00020 0.00020 0.00088 0.00090 0.00048 0.00116 0.00118 0.00002 0.00069 0.00071 0.00112 0.00067 -0.00008 -0.00052 -0.00075 -0.00075 -0.00074 0.00053 0.00053 0.00055 -0.00120 -0.00067 -0.00192 -0.00140 -0.00189 -0.00136 0.00029 0.00035 -0.00017 -0.00011 -0.00253 -0.00320 -0.00337 -0.00173 -0.00241 -0.00257 -0.00035 -0.00043 -0.00050 -0.00058 -0.00044 -0.00052 0.00146 0.00061 0.00211 0.00126 0.00228 0.00143 0.00006 0.00013 0.00001 0.00008 -0.00013 -0.00002 -0.00006 0.00005 0.00003 -0.00008 -0.00006 -0.00017 0.00003 -0.00002 -0.00008 -0.00013 -0.00008 0.00003 0.00003 0.00014 0.00008 0.00014 -0.00002 0.00004 2.36671 2.65642 2.76582 2.89687 2.93308 2.92273 2.95461 2.73507 2.59382 2.93980 2.08847 2.09168 2.62600 2.88096 2.85938 2.09812 2.09384 2.77379 2.92337 2.87992 2.09494 2.09392 2.08819 2.08812 2.08586 2.86708 2.09285 2.10004 2.06830 2.70053 2.67713 2.65329 2.66127 2.07045 2.68836 2.06827 2.68458 2.06768 2.09332 2.09329 2.07854 2.05413 1.93335 1.78215 1.93861 2.00963 1.93491 1.85920 2.03970 1.94976 2.29214 1.93743 1.92145 1.89857 1.93076 1.90173 1.87233 2.11845 2.23791 1.92652 1.95237 1.92594 1.90684 1.91477 1.91984 1.84083 2.16184 1.90603 2.21482 2.19570 2.19566 1.89177 1.79421 1.95249 1.95334 1.95046 1.95655 1.85925 1.91969 1.94105 1.92826 1.89484 1.90233 1.87659 1.79776 1.92810 1.90930 1.98943 1.99156 1.84795 1.95382 2.18528 2.14207 1.89639 2.29525 2.09154 1.90148 2.26214 2.11956 2.08069 2.11229 2.09020 2.06093 2.10530 2.11696 2.16840 2.00316 2.11163 2.10201 2.12105 2.06012 1.94436 1.94390 1.83537 1.91181 1.91332 1.91363 -0.00457 3.13757 1.07426 -1.06601 -3.13753 0.71012 -2.37778 2.85869 -0.22921 -1.44826 1.74703 -0.98984 -3.13371 1.10249 -3.00058 1.13873 -0.90825 1.17067 -0.97320 -3.02019 -2.85798 0.29446 -0.76195 2.39048 1.39072 -1.74004 -3.09272 -0.99296 1.08959 1.03297 3.13273 -1.06791 -1.16561 0.93415 3.01670 -0.20507 2.96572 2.87008 -0.24232 0.07403 -3.13448 -3.00376 0.07091 0.76742 -1.36950 2.89739 2.90591 0.76900 -1.24730 -1.32303 2.82324 0.80694 -0.02308 -3.13281 3.09405 -0.01568 3.13170 1.03647 -1.04861 0.01670 -2.07853 2.11957 -0.27255 2.83140 1.87072 -1.30851 -2.39505 0.70890 0.00788 -3.13870 -3.10062 0.03599 2.89426 0.76303 -1.26456 -0.25817 -2.38940 1.86619 -0.01157 3.13486 2.08506 -1.05169 -2.11224 1.03420 0.11618 -2.96042 2.20555 -0.87105 -1.95154 1.25505 0.00305 3.14028 -3.13423 0.00299 -3.14015 0.00362 -0.00400 3.13976 3.13641 -0.00354 0.00019 -3.13977 0.00191 -3.13972 3.14136 -0.00028 3.13985 -0.00233 -0.00340 3.13762 -3.14082 0.00081 0.00129 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000027 0.009532 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.184872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 9 18 20 4 5 9 11 6 13 7 21 22 8 10 8 23 24 14 12 15 25 26 27 28 29 13 30 31 32 15 16 17 19 33 18 34 19 35 36 37 38 1.2526 1.4058 1.4635 1.5329 1.5523 1.5463 1.5634 1.4473 1.3725 1.5556 1.1051 1.1069 1.3896 1.5245 1.5131 1.1103 1.108 1.4678 1.5468 1.524 1.1086 1.1081 1.105 1.105 1.1037 1.5171 1.1076 1.1112 1.0944 1.429 1.4167 1.404 1.4083 1.0956 1.4226 1.0944 1.4206 1.0942 1.1077 1.1077 1.0999 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 4 4 4 5 5 9 3 3 6 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 1 1 3 6 6 6 15 15 25 3 3 3 27 27 28 9 9 9 13 13 30 4 4 12 8 8 15 10 10 14 14 14 19 15 15 18 2 2 17 16 16 18 2 2 2 36 36 37 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 20 5 9 11 9 11 11 6 13 13 7 21 22 21 22 22 8 10 10 8 23 24 23 24 24 7 14 14 3 12 12 15 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 12 32 32 15 16 16 14 17 17 19 33 33 18 34 34 17 19 19 18 35 35 36 37 38 37 38 38 117.7142 110.7417 102.1155 111.1167 115.1326 110.8467 106.5391 116.8752 111.7152 131.3182 111.0015 110.0777 108.7733 110.6316 108.9628 107.2943 121.3645 128.2385 110.3812 111.866 110.3698 109.2331 109.7249 109.9769 105.4724 123.8689 109.2107 126.8911 125.7979 125.7901 108.4083 102.8 111.8785 111.9129 111.7496 112.1039 106.5257 109.9725 111.2144 110.4822 108.5653 109.0075 107.5262 103.0119 110.4489 109.4174 113.959 114.1359 105.872 111.9399 125.1895 122.752 108.652 131.5102 119.8372 108.9478 129.6072 121.4445 119.2131 121.0261 119.7607 118.0768 120.6187 121.3044 124.2579 114.7488 120.9933 120.4347 121.5262 118.0391 111.4077 111.3862 105.1472 109.5415 109.6236 109.6403 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 18 18 18 5 5 9 9 11 11 4 4 4 9 9 9 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 9 9 9 3 3 13 13 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 10 10 4 4 4 8 8 8 5 5 23 23 24 24 6 6 7 7 1 1 1 3 3 3 6 6 25 25 26 26 9 9 30 30 31 31 8 8 16 16 8 8 15 15 10 10 14 14 14 14 33 33 15 15 34 34 2 2 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 17 19 36 37 38 6 13 6 13 6 13 7 21 22 7 21 22 7 21 22 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 8 10 8 10 12 32 12 32 8 23 24 8 23 24 8 23 24 7 14 7 14 15 25 26 15 25 26 6 14 6 14 6 14 15 16 15 16 13 30 31 13 30 31 14 17 14 17 14 17 4 32 4 32 4 32 10 17 10 17 19 33 19 33 18 34 18 34 18 35 18 35 2 19 2 19 16 35 16 -0.2723 179.7649 61.555 -61.0863 -179.77 40.7399 -136.1796 163.8185 -13.1011 -82.9144 100.166 -56.7515 -179.5828 63.1244 -171.9375 65.2313 -52.0615 67.0578 -55.7734 -173.0662 -163.8772 16.7896 -43.8238 136.843 79.4993 -99.8339 -177.18 -56.8849 62.4441 59.2257 179.5208 -61.1502 -66.7301 53.565 172.894 -11.7585 169.8329 164.4301 -13.9785 4.2746 -179.6079 -172.0662 4.0513 43.9581 -78.5169 165.9565 166.4688 43.9939 -71.5327 -75.8049 161.7201 46.1935 -1.3865 -179.5349 177.2801 -0.8682 179.4764 59.4288 -60.0383 0.926 -119.1216 121.4112 -15.5475 162.2661 107.2946 -74.8918 -137.1183 40.6952 0.435 -179.8544 -177.6426 2.068 165.9735 43.9017 -72.2609 -14.6932 -136.765 107.0724 -0.6429 179.6389 119.4937 -60.2245 -120.9967 59.2851 6.573 -169.6544 126.2479 -49.9795 -111.9453 71.8273 0.1716 179.9171 -179.5786 0.1669 -179.9096 0.2086 -0.2256 179.8925 179.7017 -0.1982 0.0141 -179.8858 0.1075 -179.8916 179.9909 -0.0082 179.9046 -0.1348 -0.1962 179.7644 -179.9608 0.0384 0.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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-0.11102 -0.18017 0.19347 1.17432 0.81398 0.74892 0.54283 0.92675 0.94553 0.76843 0.06035 0.17797 0.24999 1.17422 0.81395 0.73851 0.57288 0.92487 0.93153 0.82229 0.11461 0.23166 0.28598 1.17443 0.81395 0.77834 0.28980 0.77104 0.96157 0.81533 -0.01703 -0.11808 0.19642 1.17431 0.81407 0.74827 0.54206 0.93873 0.90975 0.79289 0.10165 0.11745 0.24675 1.17432 0.81428 0.75153 0.67983 0.93338 0.74975 0.96962 0.20409 0.08004 0.18127 0.51253 0.25050 0.51322 0.25836 0.50992 0.25784 0.51031 0.26133 0.50602 0.25531 0.50578 0.24794 0.51263 0.24610 0.51415 0.25696 0.51349 0.24235 0.50538 0.24732 0.50487 0.24937 0.52293 0.22125 0.51982 0.23150 0.52044 0.21502 0.51445 0.22952 0.51732 0.26021 0.51735 0.26024 0.51411 0.24074 3.0046 2.7910 -0.5942 4.1437 -130.3476 -103.9826 -117.9446 3.3182 1.2804 -0.0883 -12.9226 13.4423 -0.5197 3.3182 1.2804 -0.0883 206.8442 -3.9928 5.7417 17.2145 99.0891 -18.2770 -12.0894 0.5912 5.7347 -8.2922 -8346.2008 -1184.7194 -356.9813 55.6373 37.2829 -69.9569 2.1003 -18.2980 -1.9234 -1361.8905 -1366.0064 -264.4619 4.5561 -2.9713 -9.5899 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 0 248.19139999999987 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.851246 0.000000 2.495197 8.464142 0.000000 3.601079 7.543241 1.532894 0.000000 3.095247 8.145795 1.552322 2.538685 0.000000 4.874113 6.104425 2.539716 1.447283 2.902537 0.000000 4.602810 6.817619 2.561328 2.986319 1.555582 2.561998 0.000000 5.247423 5.671263 2.881020 2.473674 2.542140 1.389583 1.513081 0.000000 1.252591 9.809469 1.546324 2.394969 2.615298 3.742976 3.968458 4.312105 0.000000 6.251552 5.137932 4.004512 2.673925 4.399616 1.524484 3.852981 2.393850 5.062621 0.000000 3.184937 8.820207 1.563408 2.553586 2.565400 3.300562 3.114186 3.496247 2.492341 4.628336 0.000000 2.495528 9.842338 2.508836 2.396166 3.794229 3.817418 4.916525 4.802698 1.546780 4.783900 3.361699 0.000000 3.605657 8.420794 2.406356 1.372544 3.621508 2.569355 4.319213 3.780657 2.398109 3.312308 3.345166 1.517129 0.000000 6.707500 4.220886 4.332687 3.710648 3.941132 2.329709 2.666484 1.467778 5.746651 2.403948 4.813656 6.090956 4.891199 0.000000 7.221885 3.745380 4.850084 3.805947 4.828588 2.382433 3.820787 2.353334 6.119495 1.523975 5.365777 6.102281 4.701463 1.429041 0.000000 7.765704 3.690059 5.460447 5.047574 4.791133 3.719321 3.318582 2.630112 6.914944 3.747061 5.828492 7.409412 6.274346 1.416662 2.462436 0.000000 8.618888 2.500341 6.251910 5.166260 6.193899 3.767794 5.091297 3.690828 7.506235 2.649915 6.705906 7.403220 5.952431 2.471209 1.404038 2.866501 0.000000 9.452132 1.405816 7.064539 6.182934 6.748258 4.737614 5.439203 4.265731 8.420951 3.895446 7.451427 8.510736 7.122529 2.819313 2.423899 2.455208 1.422605 0.000000 9.077522 2.380431 6.731489 6.134294 6.156695 4.719568 4.712501 3.858410 8.165619 4.320428 7.076347 8.512747 7.257891 2.436712 2.815008 1.408273 2.474494 1.420573 0.000000 11.505467 1.463549 9.138246 8.035837 9.012519 6.654271 7.801058 6.502309 10.389793 5.433473 9.515014 10.210553 8.724658 5.136712 4.291707 4.908557 2.889758 2.456013 3.724875 0.000000 2.969741 9.007306 2.192910 3.497406 1.105126 3.958517 2.202867 3.486855 2.918852 5.464872 2.774272 4.344195 4.473744 4.824103 5.826750 5.498480 7.171207 7.622466 6.899271 9.950505 0.000000 3.198665 8.263624 2.177346 2.793661 1.106883 3.156730 2.182675 2.913959 2.799070 4.532135 3.514081 3.819187 3.663895 4.196662 4.990029 5.045283 6.314742 6.890927 6.351258 9.092859 1.781511 0.000000 4.980653 7.049095 2.970673 3.589540 2.203384 3.198105 1.110278 2.157801 4.421265 4.419781 2.942981 5.452767 4.931654 3.081820 4.284633 3.514874 5.478811 5.710690 4.885886 8.089210 2.457595 3.089712 0.000000 5.255978 6.740025 3.503080 3.902243 2.187049 3.359218 1.108046 2.159339 4.765793 4.477716 4.161557 5.759979 5.183549 2.880423 4.176310 3.137787 5.302852 5.423980 4.513997 7.837905 2.610506 2.423587 1.765467 0.000000 6.464308 5.455292 4.475779 3.031322 4.869779 2.193753 4.527619 3.150102 5.287499 1.108586 5.339345 4.798389 3.315241 3.164106 2.191694 4.435215 3.021956 4.325386 4.893127 5.579801 5.970813 4.764049 5.255421 5.041353 0.000000 6.604955 5.458141 4.381085 3.035149 5.054210 2.193785 4.563904 3.164679 5.371099 1.108067 4.715993 4.921408 3.453208 3.177068 2.195714 4.451318 3.022036 4.330965 4.905553 5.574190 6.067274 5.328448 4.945555 5.319778 1.776399 0.000000 3.026331 9.653201 2.201222 3.507892 2.803157 4.273176 3.513381 4.259375 2.780075 5.664717 1.104982 3.941824 4.237632 5.589723 6.302896 6.458289 7.643166 8.282496 7.766502 10.435678 2.556155 3.777386 3.185969 4.425476 6.364693 5.804297 0.000000 3.451088 9.267691 2.217081 2.797174 3.533107 3.704851 4.104476 4.214465 2.687236 4.829736 1.104972 3.119519 3.193744 5.452615 5.763397 6.565971 7.055931 7.933412 7.722066 9.824188 3.796504 4.364645 3.958863 5.182165 5.492926 4.689074 1.794277 0.000000 4.216703 8.018449 2.206838 2.829363 2.826013 3.075396 2.775716 3.023526 3.466919 4.277863 1.103746 4.224489 3.860515 4.153656 4.773491 5.061564 6.041717 6.680325 6.264233 8.764280 3.126961 3.856052 2.346051 3.838805 5.157059 4.330415 1.798245 1.781508 0.000000 2.774673 10.442429 3.363701 3.212181 4.406818 4.550065 5.622784 5.528394 2.194599 5.419545 4.385630 1.107558 2.212025 6.779583 6.747999 8.087159 8.009285 9.133680 9.166771 10.767280 4.922777 4.173032 6.276182 6.341471 5.228933 5.643554 4.867429 4.203260 5.265626 0.000000 2.915061 10.499512 3.152051 3.128266 4.584929 4.527495 5.665474 5.548058 2.184054 5.407005 3.532254 1.111196 2.217006 6.817411 6.770347 8.146392 8.041367 9.185547 9.230563 10.812083 5.017526 4.776769 6.041092 6.591841 5.497362 5.334589 4.047163 2.961643 4.434019 1.770484 0.000000 4.612879 8.275538 3.461591 2.193862 4.585210 2.965885 5.110808 4.311730 3.447747 3.190814 4.323753 2.301316 1.094442 5.181246 4.688311 6.592142 5.781240 7.065918 7.409186 8.400311 5.502104 4.530468 5.760588 5.924613 2.928546 3.195682 5.271042 4.062483 4.717879 2.687353 2.804522 0.000000 7.711738 4.551679 5.543749 5.427887 4.637452 4.255656 3.118240 2.958491 7.003449 4.595764 5.850690 7.709263 6.733536 2.192552 3.463322 1.095607 3.962068 3.445678 2.171479 5.864780 5.155855 4.938036 3.163800 2.693609 5.301040 5.319813 6.308415 6.710999 5.089311 8.389916 8.457393 7.194199 0.000000 9.159338 2.791832 6.849754 5.607973 6.967285 4.317697 5.993594 4.527275 7.992375 2.942194 7.312387 7.684282 6.181860 3.463723 2.175837 3.960894 1.094402 2.199865 3.471024 2.587513 7.988184 7.047670 6.409253 6.277541 3.068404 3.061471 8.312498 7.525682 6.706051 8.242281 8.263776 5.820523 5.056466 0.000000 9.949897 2.542527 7.645292 7.151874 6.949350 5.759261 5.459398 4.797661 9.097510 5.414333 7.940049 9.527665 8.310004 3.441469 3.908398 2.189020 3.448269 2.162522 1.094155 4.003739 7.597815 7.144625 5.539699 5.116306 5.969639 5.983080 8.551290 8.634802 7.091123 10.179267 10.253283 8.490546 2.524296 4.353467 0.000000 11.294256 2.133652 9.024099 7.831416 8.919384 6.502085 7.828486 6.481869 10.173362 5.209913 9.561712 9.898397 8.406112 5.199999 4.224227 5.149153 2.877989 2.783612 4.101239 1.107711 9.909696 8.877963 8.258978 7.852935 5.137803 5.433220 10.513842 9.855397 8.913029 10.356890 10.546539 7.996236 6.146190 2.380757 4.508801 0.000000 11.365342 2.133371 8.964849 7.825307 9.007576 6.493482 7.832038 6.474706 10.208075 5.207101 9.209191 9.954710 8.459076 5.192767 4.218733 5.143058 2.874808 2.779964 4.096423 1.107691 9.951649 9.184193 8.042250 8.017934 5.442873 5.130251 10.163503 9.413279 8.439205 10.572232 10.457184 8.100528 6.139848 2.382932 4.504846 1.809652 0.000000 12.571551 2.047684 10.197392 9.122400 10.018576 7.730314 8.760514 7.513892 11.467834 6.530925 10.549860 11.308196 9.823784 6.111710 5.356778 5.724050 3.962619 3.331882 4.427585 1.099898 10.931171 10.095229 9.012215 8.733372 6.666953 6.661319 11.449372 10.874002 9.766931 11.860063 11.910681 9.494652 6.599034 3.681264 4.463285 1.804205 1.804373 0.000000 1.0456662 0.1586484 0.1433294 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= 228 228 228 228 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10704 LenP2D= 34849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.669368716349 -845.749587239380 -0.080218523030 -845.936828865544 -0.187241626164 -845.275167709300 0.661661156243 -845.938063307379 -0.662895598079 -846.012163480657 -0.074100173278 -846.012773145853 -0.000609665196 -846.012919497539 -0.000146351686 -846.012952334367 -0.000032836828 -846.012956177968 -0.000003843601 -846.013006214056 -0.000050036089 -846.013006406441 -0.000000192385 -846.013006396734 0.000000009707 -846.013006596986 -0.000000200253 -846.013006604761 -0.000000007774 -846.013006605235 -0.000000000475 -846.013006605243 -0.000000000008 -846.013006605261 -0.000000000018 -846.013006605246 0.000000000015 -846.013006605 19 8.427172117856e+02 -4.922480737443e+03 1.757459171220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18210315e+00 1.09804544e+00 -2.33771530e-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 8 8 6 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 -0.064533444 -0.044414383 0.008688304 0.013848444 -0.002464792 0.000182651 -0.001696902 0.008908781 0.010441242 0.008477470 -0.022861275 -0.003901175 -0.005527839 -0.008108802 0.005838302 -0.006612083 0.015782960 -0.001304100 -0.001626034 -0.009908157 -0.000994780 0.013069220 -0.007834771 -0.001611756 0.060494637 0.036902252 -0.008762634 -0.000364764 0.000757139 0.001389867 0.002272874 -0.004006775 -0.009232991 -0.002272123 0.012280926 0.002119699 -0.015619676 0.009928462 -0.000091796 -0.013319818 0.014234097 -0.001693389 -0.007073262 -0.001677975 0.000395581 0.000651495 -0.012281524 0.001466672 0.001717438 -0.000334244 -0.000030272 0.003753455 -0.010022722 0.000986045 -0.003961982 -0.002155070 0.000257303 0.009669618 -0.010130150 0.000961114 -0.000117941 0.000120685 -0.000279320 0.000866321 0.001267573 -0.000640948 0.000516638 -0.000713040 0.000772311 -0.000482262 -0.000229712 -0.001157397 0.000335784 0.001625038 0.000812777 -0.000260964 0.001020645 -0.000799039 -0.004235993 -0.003989297 0.000411770 -0.001837064 0.005148364 -0.002451526 0.004439218 -0.001014230 -0.001595506 -0.002617768 -0.000939640 0.000922620 -0.003680599 -0.000212129 -0.001787678 0.008466796 0.010616719 0.003308331 -0.000784379 -0.004781912 0.000487440 0.002920101 0.007483983 -0.000757749 0.004263057 -0.001206901 0.000079827 -0.000931728 0.008259097 0.004531807 -0.001049430 0.007147272 -0.006121788 0.002843487 0.007803504 -0.000839820 0.064533444 0.011581558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.024656279356 -846.024794896880 -0.000138617524 -846.024782664666 0.000012232215 -846.024797592388 -0.000014927723 -846.024831421748 -0.000033829360 -846.024831454476 -0.000000032727 -846.024831614357 -0.000000159881 -846.024831884356 -0.000000269999 -846.024831913887 -0.000000029530 -846.024831915715 -0.000000001828 -846.024831915789 -0.000000000074 -846.024831915818 -0.000000000029 -846.024831915805 0.000000000012 -846.024831916 13 8.417659495259e+02 -4.891636036844e+03 1.742567007117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 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 -18.793683 -18.758636 -9.986851 -9.965188 -9.953236 -9.920656 -9.915937 -9.910754 -9.910687 -9.909626 -9.909103 -9.908462 -9.907307 -9.906759 -9.905835 -9.905397 -9.902640 -9.902218 -9.899632 -9.892639 -0.968657 -0.953942 -0.809399 -0.784289 -0.746020 -0.720742 -0.689968 -0.677519 -0.666307 -0.645162 -0.625592 -0.608628 -0.590688 -0.553908 -0.549624 -0.528369 -0.502178 -0.477247 -0.464685 -0.445142 -0.443475 -0.426825 -0.415063 -0.413912 -0.409481 -0.403637 -0.395786 -0.394921 -0.384635 -0.369025 -0.366616 -0.361722 -0.358258 -0.350187 -0.347590 -0.342528 -0.333030 -0.326378 -0.318997 -0.313678 -0.309985 -0.301518 -0.294554 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0.797976 0.809978 0.828167 0.860875 0.874657 0.879051 0.891279 0.916483 0.931720 0.933401 0.948333 0.966603 0.971516 0.988034 0.995069 1.003512 1.025296 1.038395 1.045140 1.074980 1.086596 1.102709 1.113226 1.116587 1.126384 1.144659 1.156413 1.172244 1.182315 1.187047 1.204653 1.223915 1.230785 1.241204 1.292608 1.303162 1.327386 1.355347 1.407754 1.438695 1.468615 1.508357 1.713395 1.788616 22.307278 22.462954 22.506064 22.510861 22.547444 22.581195 22.596542 22.615712 22.631164 22.653076 22.670071 22.685853 22.706276 22.725999 22.741141 22.771341 22.802180 22.842083 41.553790 41.558464 29.116489 29.116649 15.955635 15.957082 15.958324 15.956545 15.953034 15.952857 15.955582 15.952529 15.955685 15.953183 15.954458 15.952541 15.956889 15.952068 15.954678 15.955234 15.957471 15.956118 2.539190 2.659330 1.446260 1.468194 1.538850 1.403757 1.565807 1.644875 1.509763 1.586608 1.527267 1.612149 1.508503 1.462833 1.463466 1.543476 1.442278 1.497725 1.377029 1.433591 1.350299 1.321321 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2.308561 2.120569 1.833873 2.274638 2.203990 1.877946 2.466787 2.505478 2.646749 2.644777 2.371583 2.306463 2.068125 2.475045 2.469720 2.434509 2.493200 2.361105 2.658525 2.619711 2.444262 2.460875 2.555747 2.732772 2.643870 2.652425 2.790821 2.999394 2.896817 2.847937 3.033879 2.887621 2.865785 3.004749 3.015796 2.939918 2.727295 2.502351 2.655518 2.684386 2.783323 2.710945 2.772159 2.692831 2.732415 2.638567 2.799812 2.794559 2.876130 2.733301 2.929193 2.821563 2.886096 3.166853 2.962721 3.204323 2.897320 2.860665 2.939181 2.886747 2.952139 5.163998 5.380173 57.411526 57.411165 57.405760 57.393035 57.409413 57.408009 57.408889 57.400739 57.406462 57.405292 57.398669 57.391912 57.391374 57.397865 57.395928 57.402344 57.388798 57.391196 105.842652 105.841495 8.417659495259D+02 PT2751.100S Mon Mar 5 20:18:30 2018 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 O O C C C C C C C C C C C C C C C C C C H H H H H H 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6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85913 0.97968 0.85329 1.13013 1.26477 0.97315 0.27159 0.37469 0.34013 1.13233 0.85936 0.94542 0.90175 1.03930 1.07841 1.31069 0.25847 0.25909 0.48031 1.17432 0.81383 0.71895 0.59439 0.85989 0.88087 0.85772 -0.00694 0.01893 0.00317 1.17438 0.81372 0.75158 0.42193 0.91145 0.90851 0.77498 -0.11519 -0.16637 0.18448 1.17429 0.81416 0.72180 0.66007 0.86717 0.88366 0.90479 0.10878 0.16379 0.19824 1.17433 0.81371 0.74440 0.46593 0.90211 0.90327 0.79610 -0.06840 -0.02460 0.22797 1.17423 0.81416 0.71924 0.65930 0.86715 0.89302 0.92187 0.11407 0.16570 0.20621 1.17439 0.81369 0.75105 0.43878 0.90229 0.91629 0.76001 -0.06986 -0.04606 0.22799 1.17475 0.81370 0.79581 0.39633 0.86636 0.90167 0.64825 0.09679 0.07513 0.16148 1.17421 0.81411 0.71971 0.69250 0.85936 0.91330 0.92709 0.17556 0.16748 0.24444 1.17426 0.81422 0.72337 0.72347 0.93368 0.92379 0.84396 0.25024 0.23682 0.13247 1.17424 0.81417 0.72509 0.65774 0.89453 0.86900 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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 O O C 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 -0.179088 -0.265143 0.084874 0.340539 -0.496764 0.065187 -0.534959 0.131431 0.069732 -0.687757 -0.756289 -0.544465 -0.450540 0.167620 0.332116 -0.406994 -0.586898 0.325931 -0.365913 -0.535734 0.237803 0.227428 0.232067 0.229119 0.240210 0.244856 0.238662 0.226535 0.242756 0.250103 0.244596 0.242064 0.244123 0.256347 0.249582 0.220405 0.220494 0.245964 0.00000 1.20630941e+00 1.10956404e+00 -3.52036964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0661 2.8202 -0.8948 4.2609 -131.8590 -103.3231 -119.2669 3.9100 4.2836 0.6551 -13.7093 14.8266 -1.1172 3.9100 4.2836 0.6551 205.7110 -3.3645 4.7373 19.0115 105.7034 -30.2107 -10.8861 1.0971 4.2634 -8.0603 -8564.4248 -1222.4394 -347.2580 99.9422 137.2937 -61.1019 -0.7417 -5.8771 -5.4100 -1374.9124 -1418.7584 -272.8452 17.0427 -0.5481 -9.2642 0 -846.0248319 4.706E-9 5.513E-5 -10.1925383,11.0231843,-0.830646,2.9069537,3.1847521,0.4870778 C01 [X(C18H18O2)] 1.2063094 1.109564 -0.352037 @ 0.000118981 0.000036320 0.000000855 -0.000056107 -0.000027173 -0.000009747 0.000201614 -0.000153074 0.000063277 -0.000027121 0.000074043 -0.000051550 -0.000095760 0.000095953 -0.000045199 0.000001700 -0.000061985 -0.000072767 0.000049460 -0.000066248 0.000058150 0.000028051 -0.000041115 0.000013728 -0.000303236 -0.000083265 0.000000374 0.000011632 0.000036652 0.000023433 0.000002435 0.000064959 0.000029142 0.000003094 0.000136008 0.000150821 0.000014978 -0.000057669 -0.000006277 0.000001057 0.000047927 -0.000004958 0.000002727 0.000015721 -0.000003124 0.000006723 -0.000008785 0.000002074 -0.000027970 -0.000056896 0.000004319 0.000147467 -0.000005861 0.000005734 -0.000073292 -0.000000328 -0.000009844 0.000011448 0.000007214 0.000010920 -0.000002317 -0.000031915 0.000014980 -0.000002712 -0.000022056 -0.000008103 -0.000007425 0.000023927 -0.000006098 -0.000000731 -0.000010598 -0.000031545 -0.000008605 -0.000001104 0.000003200 -0.000000743 -0.000003495 0.000003043 -0.000007018 -0.000026250 -0.000025733 -0.000002295 0.000012675 -0.000008730 0.000013479 -0.000014173 -0.000019340 -0.000004464 0.000003723 -0.000030533 -0.000010112 -0.000015233 -0.000056975 -0.000015582 0.000056132 0.000017437 0.000000883 -0.000019998 -0.000004085 0.000042719 0.000056249 -0.000004816 0.000015664 -0.000007905 0.000000605 -0.000016436 0.000018082 0.000016161 -0.000024008 0.000014536 -0.000019734 0.000011822 0.000015005 0.000000907 248.19139999999987 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264902 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13225.inp" -scrdir="/scratch/" chk=000264902-Freq.chk nprocshared=4 mem=3GB #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 000264902 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 16 16 12 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 15.9949146 15.9949146 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 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 0 0 0 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 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| 0.000296 0.000057 0.012356 0.003476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.2782295057 236 552 236 71 71 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 38 38 38 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 0 248.19139999999987 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.851246 0.000000 2.495197 8.464142 0.000000 3.601079 7.543241 1.532894 0.000000 3.095247 8.145796 1.552322 2.538685 0.000000 4.874113 6.104425 2.539716 1.447283 2.902537 0.000000 4.602811 6.817618 2.561329 2.986319 1.555583 2.561998 0.000000 5.247423 5.671262 2.881020 2.473675 2.542141 1.389583 1.513081 0.000000 1.252591 9.809468 1.546324 2.394968 2.615297 3.742976 3.968458 4.312105 0.000000 6.251552 5.137933 4.004511 2.673924 4.399616 1.524484 3.852980 2.393849 5.062620 0.000000 3.184937 8.820207 1.563407 2.553586 2.565399 3.300561 3.114185 3.496246 2.492341 4.628335 0.000000 2.495528 9.842338 2.508835 2.396166 3.794228 3.817419 4.916526 4.802698 1.546780 4.783900 3.361699 0.000000 3.605657 8.420793 2.406355 1.372544 3.621508 2.569355 4.319213 3.780656 2.398108 3.312307 3.345165 1.517129 0.000000 6.707500 4.220886 4.332688 3.710648 3.941132 2.329709 2.666484 1.467778 5.746651 2.403948 4.813655 6.090956 4.891199 0.000000 7.221885 3.745380 4.850084 3.805947 4.828588 2.382433 3.820787 2.353333 6.119495 1.523976 5.365776 6.102281 4.701462 1.429041 0.000000 7.765704 3.690059 5.460448 5.047574 4.791134 3.719321 3.318582 2.630112 6.914944 3.747061 5.828491 7.409412 6.274346 1.416662 2.462436 0.000000 8.618889 2.500341 6.251911 5.166261 6.193900 3.767794 5.091297 3.690828 7.506235 2.649916 6.705906 7.403220 5.952431 2.471209 1.404038 2.866501 0.000000 9.452133 1.405815 7.064540 6.182935 6.748259 4.737615 5.439204 4.265731 8.420951 3.895447 7.451427 8.510737 7.122529 2.819313 2.423899 2.455209 1.422605 0.000000 9.077522 2.380431 6.731489 6.134294 6.156695 4.719568 4.712500 3.858410 8.165619 4.320428 7.076346 8.512746 7.257890 2.436711 2.815008 1.408272 2.474494 1.420573 0.000000 11.505468 1.463550 9.138247 8.035837 9.012520 6.654271 7.801058 6.502309 10.389793 5.433474 9.515014 10.210554 8.724657 5.136712 4.291707 4.908558 2.889758 2.456013 3.724876 0.000000 2.969741 9.007306 2.192910 3.497406 1.105126 3.958517 2.202868 3.486855 2.918852 5.464872 2.774272 4.344195 4.473743 4.824103 5.826750 5.498480 7.171208 7.622467 6.899271 9.950506 0.000000 3.198665 8.263624 2.177346 2.793661 1.106882 3.156730 2.182675 2.913959 2.799071 4.532134 3.514080 3.819187 3.663894 4.196661 4.990029 5.045282 6.314742 6.890927 6.351257 9.092859 1.781511 0.000000 4.980654 7.049095 2.970673 3.589541 2.203385 3.198105 1.110277 2.157802 4.421266 4.419780 2.942981 5.452767 4.931653 3.081820 4.284633 3.514874 5.478811 5.710690 4.885885 8.089211 2.457596 3.089712 0.000000 5.255978 6.740024 3.503080 3.902242 2.187050 3.359217 1.108046 2.159339 4.765793 4.477715 4.161557 5.759979 5.183549 2.880423 4.176310 3.137786 5.302852 5.423980 4.513997 7.837905 2.610506 2.423587 1.765466 0.000000 6.464309 5.455292 4.475779 3.031322 4.869779 2.193753 4.527619 3.150102 5.287499 1.108586 5.339345 4.798389 3.315240 3.164106 2.191694 4.435215 3.021957 4.325386 4.893127 5.579802 5.970813 4.764048 5.255421 5.041352 0.000000 6.604955 5.458141 4.381085 3.035149 5.054210 2.193786 4.563904 3.164679 5.371099 1.108067 4.715992 4.921408 3.453208 3.177068 2.195714 4.451318 3.022037 4.330965 4.905553 5.574190 6.067274 5.328448 4.945555 5.319778 1.776400 0.000000 3.026331 9.653201 2.201222 3.507892 2.803157 4.273176 3.513381 4.259376 2.780075 5.664717 1.104983 3.941824 4.237632 5.589723 6.302896 6.458289 7.643167 8.282497 7.766501 10.435678 2.556155 3.777386 3.185969 4.425476 6.364693 5.804297 0.000000 3.451088 9.267692 2.217081 2.797175 3.533108 3.704851 4.104477 4.214466 2.687236 4.829736 1.104973 3.119520 3.193744 5.452616 5.763398 6.565971 7.055932 7.933413 7.722066 9.824188 3.796505 4.364645 3.958863 5.182166 5.492927 4.689075 1.794277 0.000000 4.216703 8.018449 2.206838 2.829363 2.826014 3.075397 2.775716 3.023527 3.466919 4.277863 1.103746 4.224489 3.860514 4.153657 4.773492 5.061564 6.041718 6.680326 6.264233 8.764280 3.126962 3.856052 2.346051 3.838805 5.157060 4.330415 1.798245 1.781508 0.000000 2.774674 10.442429 3.363700 3.212181 4.406818 4.550065 5.622785 5.528394 2.194599 5.419544 4.385629 1.107558 2.212025 6.779583 6.747998 8.087158 8.009285 9.133680 9.166771 10.767280 4.922776 4.173031 6.276182 6.341471 5.228933 5.643554 4.867429 4.203260 5.265626 0.000000 2.915061 10.499512 3.152050 3.128266 4.584929 4.527495 5.665474 5.548058 2.184054 5.407005 3.532254 1.111197 2.217006 6.817412 6.770348 8.146393 8.041367 9.185547 9.230563 10.812083 5.017526 4.776769 6.041092 6.591842 5.497362 5.334590 4.047164 2.961643 4.434019 1.770485 0.000000 4.612879 8.275538 3.461591 2.193863 4.585210 2.965885 5.110808 4.311730 3.447746 3.190814 4.323753 2.301316 1.094443 5.181247 4.688312 6.592142 5.781241 7.065919 7.409186 8.400312 5.502104 4.530467 5.760588 5.924613 2.928546 3.195683 5.271042 4.062483 4.717879 2.687353 2.804522 0.000000 7.711738 4.551679 5.543749 5.427887 4.637452 4.255656 3.118240 2.958491 7.003449 4.595764 5.850690 7.709263 6.733536 2.192552 3.463322 1.095607 3.962069 3.445679 2.171479 5.864781 5.155855 4.938036 3.163800 2.693609 5.301041 5.319813 6.308415 6.710999 5.089312 8.389916 8.457393 7.194199 0.000000 9.159338 2.791832 6.849755 5.607973 6.967285 4.317697 5.993593 4.527274 7.992374 2.942195 7.312387 7.684282 6.181860 3.463723 2.175837 3.960894 1.094401 2.199864 3.471024 2.587513 7.988183 7.047669 6.409252 6.277540 3.068404 3.061472 8.312498 7.525683 6.706051 8.242281 8.263776 5.820524 5.056465 0.000000 9.949898 2.542527 7.645292 7.151874 6.949350 5.759261 5.459398 4.797661 9.097510 5.414333 7.940049 9.527665 8.310004 3.441469 3.908398 2.189021 3.448269 2.162522 1.094156 4.003740 7.597815 7.144625 5.539699 5.116306 5.969639 5.983080 8.551290 8.634803 7.091123 10.179267 10.253284 8.490547 2.524296 4.353466 0.000000 11.294256 2.133653 9.024099 7.831416 8.919384 6.502085 7.828486 6.481869 10.173361 5.209913 9.561711 9.898396 8.406111 5.199999 4.224226 5.149153 2.877988 2.783612 4.101239 1.107712 9.909696 8.877963 8.258978 7.852935 5.137803 5.433220 10.513842 9.855398 8.913029 10.356890 10.546539 7.996236 6.146190 2.380757 4.508801 0.000000 11.365342 2.133371 8.964849 7.825307 9.007576 6.493482 7.832037 6.474705 10.208075 5.207102 9.209190 9.954710 8.459075 5.192766 4.218733 5.143058 2.874808 2.779963 4.096423 1.107690 9.951649 9.184193 8.042250 8.017934 5.442874 5.130251 10.163502 9.413280 8.439206 10.572232 10.457184 8.100529 6.139848 2.382932 4.504846 1.809652 0.000000 12.571552 2.047684 10.197393 9.122401 10.018576 7.730314 8.760514 7.513891 11.467834 6.530926 10.549860 11.308196 9.823784 6.111710 5.356778 5.724051 3.962618 3.331881 4.427585 1.099898 10.931171 10.095228 9.012215 8.733371 6.666954 6.661320 11.449372 10.874003 9.766931 11.860063 11.910682 9.494653 6.599034 3.681264 4.463284 1.804205 1.804373 0.000000 C18H18O2 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 0 248.19139999999987 AuxInfo=1/0/N:11,20,19,16,13,12,7,5,17,10,15,18,14,8,6,4,9,3,1,2/CRV:3.3,4.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38O1OCC3CC3CC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s6;s3;s9;s4s12;s8;s10s14;s14;s15;s2s17;s16s18;s2;s5;s5;s7;s7;s10;s10;s11;s11;s11;s12;s12;s13;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0456662 0.1586484 0.1433294 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= 12246 NPrTT= 62602 LenC2= 10704 LenP2D= 34849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.699060355670 -845.813085197664 -0.114024841994 -845.916218798132 -0.103133600468 -845.026993897507 0.889224900625 -845.926573306650 -0.899579409143 -846.021874530523 -0.095301223872 -846.023863749915 -0.001989219392 -846.024660331936 -0.000796582020 -846.024757354379 -0.000097022444 -846.024781947852 -0.000024593473 -846.024828246958 -0.000046299107 -846.024828071256 0.000000175703 -846.024828614152 -0.000000542896 -846.024828726611 -0.000000112459 -846.024828776502 -0.000000049890 -846.024828777381 -0.000000000879 -846.024828777517 -0.000000000136 -846.024828777564 -0.000000000048 -846.024828777544 0.000000000021 -846.024828778 19 8.417659817294e+02 -4.891636053248e+03 1.742567013236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729728. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 9.89D+02 2.70D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.39D+02 3.44D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 9.92D-01 7.91D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.74D-04 2.17D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.69D-08 2.39D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 10 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.02D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.07D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.746 26.450 203.892 3.458 -0.443 112.777 616.252 119.171 467.300 13.599 -2.290 188.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4366.800S Mon Mar 5 20:37:01 2018 -18.79368 -18.75864 -9.98685 -9.96519 -9.95324 -9.92065 -9.91594 -9.91075 -9.91069 -9.90963 -9.90910 -9.90846 -9.90730 -9.90676 -9.90583 -9.90540 -9.90264 -9.90222 -9.89963 -9.89264 -0.96866 -0.95394 -0.80940 -0.78429 -0.74602 -0.72074 -0.68997 -0.67752 -0.66631 -0.64516 -0.62559 -0.60863 -0.59069 -0.55391 -0.54963 -0.52837 -0.50218 -0.47725 -0.46468 -0.44514 -0.44347 -0.42682 -0.41506 -0.41391 -0.40948 -0.40364 -0.39579 -0.39492 -0.38464 -0.36903 -0.36662 -0.36172 -0.35826 -0.35019 -0.34759 -0.34253 -0.33303 -0.32638 -0.31900 -0.31368 -0.30998 -0.30152 -0.29455 -0.28288 -0.27995 -0.27402 -0.25231 -0.22484 -0.21413 -0.19683 -0.16761 -0.06962 -0.06522 -0.03873 -0.00341 0.03783 0.04163 0.07675 0.08293 0.09062 0.09240 0.09749 0.10325 0.11065 0.11942 0.12235 0.13103 0.13602 0.13808 0.13968 0.14819 0.15395 0.15906 0.16432 0.16781 0.16936 0.17366 0.18045 0.18442 0.18699 0.19325 0.19798 0.19989 0.21220 0.21593 0.21996 0.22140 0.22743 0.22852 0.23874 0.24697 0.26499 0.26833 0.27842 0.28167 0.28733 0.28933 0.29316 0.30041 0.30650 0.31530 0.31847 0.32420 0.32631 0.33778 0.34210 0.35208 0.35731 0.35815 0.36333 0.37518 0.37807 0.38682 0.39002 0.39730 0.40456 0.40627 0.41214 0.41405 0.42887 0.43412 0.43901 0.44776 0.45710 0.46350 0.47457 0.47755 0.48216 0.49602 0.49945 0.52416 0.52733 0.53695 0.53973 0.55274 0.56506 0.58423 0.59310 0.59827 0.60837 0.61718 0.62166 0.63020 0.64739 0.67845 0.68964 0.71568 0.71715 0.74459 0.75091 0.77856 0.78626 0.79798 0.80998 0.82816 0.86088 0.87466 0.87905 0.89128 0.91648 0.93172 0.93340 0.94833 0.96661 0.97151 0.98803 0.99507 1.00351 1.02529 1.03840 1.04514 1.07498 1.08660 1.10271 1.11322 1.11660 1.12638 1.14466 1.15641 1.17224 1.18232 1.18704 1.20465 1.22391 1.23079 1.24120 1.29260 1.30316 1.32738 1.35535 1.40775 1.43870 1.46862 1.50836 1.71339 1.78861 22.30728 22.46295 22.50606 22.51086 22.54744 22.58120 22.59654 22.61571 22.63117 22.65308 22.67007 22.68586 22.70628 22.72600 22.74114 22.77134 22.80218 22.84208 41.55379 41.55846 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 O O C 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 -0.179074 -0.265136 0.084903 0.340507 -0.496661 0.065128 -0.534968 0.131436 0.069713 -0.687745 -0.756277 -0.544482 -0.450521 0.167605 0.332203 -0.407012 -0.586876 0.325867 -0.365904 -0.535758 0.237776 0.227406 0.232072 0.229114 0.240206 0.244850 0.238658 0.226531 0.242749 0.250109 0.244602 0.242062 0.244111 0.256349 0.249573 0.220417 0.220502 0.245967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.179074 -0.265136 0.084903 0.340507 -0.031479 0.065128 -0.073782 0.131436 0.069713 -0.202690 -0.048339 -0.049772 -0.208459 0.167605 0.332203 -0.162902 -0.330527 0.325867 -0.116330 0.151128 0.00000 1.23106653e+00 -1.08038287e+00 3.57417937e-01 3.40746160e+02 2.64504493e+01 2.03891871e+02 3.45825426e+00 -4.43203431e-01 1.12777382e+02 -15.0693 -9.3344 0.0006 0.0006 0.0008 0.7115 35.0943 68.5095 72.9257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0612 68.4981 72.9120 103.0220 118.3901 139.8181 178.6220 188.2726 212.5626 218.6934 228.2902 243.9069 252.8286 260.3561 286.3050 292.2530 340.2052 373.1878 420.4248 430.2456 449.2163 468.3770 504.3839 525.7495 542.6835 571.5153 585.7259 601.0815 620.7440 650.8655 660.8911 698.4944 736.0030 741.2673 759.9851 786.7751 826.7096 842.0409 849.9808 881.7383 904.0074 905.6785 918.3826 936.6131 951.2333 956.0464 979.1953 987.7233 993.0112 1013.1006 1040.6361 1069.5152 1086.0458 1111.6369 1113.0964 1116.7431 1120.6977 1143.6769 1155.7570 1162.2725 1191.2308 1196.0766 1212.3238 1221.7192 1233.3829 1249.8533 1276.6276 1289.1174 1292.3536 1321.8610 1345.1018 1377.1706 1390.4523 1406.8968 1421.3109 1424.9111 1427.4160 1451.2594 1454.6832 1461.0097 1466.2250 1469.9527 1471.9347 1479.2910 1484.1337 1563.1379 1590.8196 1615.9405 1637.4585 1665.3305 2957.3895 2958.2137 2959.4979 2979.5955 2981.3495 2994.3121 3013.3692 3018.1265 3023.7609 3044.3825 3062.5598 3080.1381 3087.3288 3123.6386 3134.2520 3149.6045 3154.7188 3168.3390 5.5047 3.4876 4.0830 5.1937 3.5262 3.5796 3.4502 1.8070 1.6908 1.6744 2.1044 2.5076 2.5317 1.9296 2.3721 4.4809 2.9320 3.4546 4.1203 2.7803 4.2369 4.1891 3.3304 4.5753 3.1154 4.0569 4.1820 3.3468 4.0117 3.6734 4.9327 3.1055 4.0549 4.8926 2.8535 1.3953 1.4276 2.9950 1.4727 2.4436 3.2332 2.4016 2.8993 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