Gaussian 09 GINC-KIMIK2030 CBGUSER 000176829 EM64L-G09RevD.01 2-Oct-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 278.1974999999998 0 1 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23729.inp" -scrdir="/scratch/" chk=000176829.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 000176829 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 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 10 9 14 17 5 9 32 6 7 8 23 24 25 26 27 28 29 30 31 11 33 34 12 13 14 35 16 36 15 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.4016 1.4535 1.214 1.3938 1.3968 1.5106 1.3803 1.0181 1.5371 1.534 1.5348 1.096 1.0973 1.0957 1.1027 1.0949 1.094 1.0946 1.0943 1.102 1.5053 1.1111 1.1083 1.4036 1.3993 1.3968 1.0871 1.4006 1.0899 1.4048 1.3936 1.0872 1.0904 1.399 1.403 1.3979 1.0871 1.3951 1.0877 1.3987 1.0899 1.4011 1.09 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 5 5 9 4 4 4 6 6 7 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 1 1 1 11 11 33 10 10 12 11 11 14 11 11 16 3 3 12 14 14 16 13 13 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 10 17 9 32 32 6 7 8 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 4 4 11 33 34 33 34 34 12 13 13 14 35 35 16 36 36 12 15 15 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 116.1028 119.9641 122.0774 118.8368 118.948 106.6711 108.649 108.9308 110.8898 110.8187 110.7523 112.2283 110.3621 112.3462 106.7708 108.0375 106.7919 111.046 112.1541 111.475 106.9109 107.1694 107.8288 112.2176 111.416 111.014 107.7442 107.1178 107.0761 122.6547 107.558 129.7816 110.6311 109.589 101.9404 112.0051 111.8441 110.3793 118.1205 121.4416 120.4339 117.9442 121.2259 120.8145 120.2009 119.4625 120.3364 123.6962 113.377 122.7832 117.9479 119.9856 122.0651 120.6862 119.6756 119.6376 123.2593 113.8365 122.7091 117.9599 120.9527 121.0811 118.0399 120.0059 121.9533 120.577 119.4989 119.9236 120.4816 119.6242 119.8938 120.2312 119.9459 119.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 17 17 14 14 9 9 9 32 32 32 5 5 32 32 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 33 33 34 34 10 10 13 13 10 10 12 12 11 11 35 35 11 11 36 36 3 3 12 12 14 14 37 37 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 10 10 10 14 14 17 17 5 5 5 5 5 5 9 9 9 9 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 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 4 11 33 34 12 15 18 19 6 7 8 6 7 8 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 13 12 13 12 13 14 35 14 35 16 36 16 36 3 15 3 15 15 38 15 38 16 37 16 37 13 38 13 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 7.9124 -172.8814 97.4683 -26.5145 -143.4544 -31.3498 152.9052 -38.7833 146.1761 179.6173 -60.7849 59.9521 3.9328 123.5306 -115.7324 -176.4234 2.707 -0.7435 178.3868 60.4124 179.3698 -61.5694 -57.7244 61.2331 -179.7061 178.8489 -62.1937 56.8671 60.8678 -58.6826 -179.7081 177.7965 58.2461 -62.7794 -58.7386 -178.289 60.6855 58.4167 179.3359 -61.418 -58.6404 62.2788 -178.4751 177.8538 -61.227 58.019 -174.098 6.6299 -51.5132 129.2146 73.0037 -106.2684 -179.2989 2.1188 -0.0191 -178.6014 179.7571 -0.4102 0.5016 -179.6657 -175.5839 -0.2303 3.0045 178.3581 -0.7501 179.5376 179.4187 -0.2936 175.7822 -3.7949 -0.0072 -179.5842 0.4986 -179.7891 -179.9337 -0.2213 -174.7584 4.3379 -0.151 178.9454 174.9704 -4.6996 -0.1011 -179.7711 0.1285 179.8629 -178.9666 0.7677 0.3786 -179.8458 -179.9583 -0.1826 0.1442 179.996 -179.5891 0.2628 -0.4057 179.7423 179.8193 -0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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= 77553 LenC2= 12131 LenP2D= 37606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.33D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00188 0.00278 0.00294 0.00316 0.00471 0.00604 0.01157 0.01576 0.01914 0.01936 0.01956 0.02053 0.02066 0.02082 0.02088 0.02094 0.02098 0.02103 0.02107 0.02111 0.02122 0.02124 0.02128 0.02135 0.02150 0.02275 0.02367 0.02792 0.04605 0.05415 0.05536 0.05556 0.05594 0.05623 0.05642 0.05653 0.05916 0.06329 0.07091 0.07639 0.11919 0.14013 0.14658 0.15181 0.15427 0.15611 0.15755 0.15784 0.15935 0.15982 0.16000 0.16001 0.16002 0.16004 0.16008 0.16016 0.16020 0.16035 0.16063 0.16095 0.16139 0.16366 0.16405 0.21673 0.21974 0.22008 0.22042 0.22518 0.23308 0.23486 0.23753 0.23978 0.24853 0.25357 0.25615 0.26147 0.27521 0.28933 0.29060 0.29228 0.31557 0.32367 0.32617 0.32833 0.33568 0.33625 0.34015 0.34126 0.34233 0.34244 0.34297 0.34307 0.34391 0.34531 0.34779 0.34819 0.34831 0.34968 0.35075 0.35105 0.35154 0.35222 0.35412 0.38650 0.41199 0.41572 0.41839 0.42001 0.42425 0.44553 0.45072 0.45335 0.45680 0.45746 0.45878 0.46181 0.46329 0.47575 0.48807 0.50378 0.60473 0.79431 RFO step: Lambda=-4.50481980D-08. 1 2 3 0.00213544 0.00000242 0.00000000 0.00000066 0.00000009 0.00000009 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 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 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 2.68356 2.83000 2.38427 2.67856 2.68174 2.82761 2.58950 1.93036 2.92451 2.93135 2.93120 2.09080 2.08471 2.09071 2.08370 2.08815 2.08836 2.08828 2.08837 2.08360 2.86378 2.08595 2.08156 2.67895 2.67930 2.66931 2.06939 2.67054 2.07140 2.67005 2.66661 2.06741 2.06991 2.67300 2.66846 2.66938 2.06792 2.66779 2.06753 2.67292 2.07057 2.67396 2.07039 2.06940 2.00739 2.11914 2.17865 2.07276 2.03164 1.85266 1.91697 1.91732 1.92460 1.92382 1.92715 1.94008 1.91613 1.94092 1.88288 1.89867 1.88334 1.92552 1.93135 1.92048 1.89638 1.89561 1.89373 1.93122 1.91926 1.92588 1.89326 1.89741 1.89606 2.15914 1.89965 2.22435 1.95049 1.88285 1.80117 1.94696 1.94679 1.92962 2.09185 2.10116 2.09015 2.08302 2.08619 2.11363 2.09738 2.08813 2.09765 2.14715 2.01801 2.11552 2.07905 2.07805 2.12609 2.10118 2.09619 2.08579 2.14602 2.02081 2.11325 2.07617 2.10246 2.10453 2.08195 2.07678 2.12445 2.10662 2.08099 2.09556 2.10222 2.08485 2.09611 2.08610 2.09812 2.09896 0.07465 -3.07657 1.56932 -0.57706 -2.61985 -0.63017 2.58672 -0.61579 2.60975 -3.14127 -1.06080 1.06218 -0.01793 2.06254 -2.09767 -3.13234 -0.00084 0.02712 -3.12456 1.05691 3.13880 -1.06139 -1.01855 1.06334 -3.13685 3.13238 -1.06892 1.01407 1.06241 -1.03682 -3.12948 3.09822 0.99899 -1.09367 -1.05467 3.12929 1.03662 1.03248 3.12369 -1.06819 -1.00307 1.08813 -3.10375 -3.13383 -1.04262 1.04868 -1.51864 1.61546 0.59085 -2.55823 2.75827 -0.39081 3.13348 0.02002 -0.00067 -3.11413 -3.12346 0.00914 0.01065 -3.13994 -3.07041 -0.00821 0.04259 3.10479 -0.01194 3.13746 3.13871 0.00491 3.07477 -0.06613 0.00700 -3.13390 0.00313 3.13697 -3.13917 -0.00533 -3.06516 0.06815 -0.01184 3.12147 3.06752 -0.07270 0.00817 -3.13205 0.00626 -3.14153 -3.12704 0.00836 0.00118 3.13898 3.14135 -0.00403 0.00283 -3.14077 -3.13252 0.00707 -0.00660 3.13699 3.13880 -0.00078 -0.00002 -0.00005 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00000 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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0.00056 0.00055 0.00068 0.00067 0.00058 0.00057 0.00001 -0.00004 0.00002 -0.00003 -0.00020 -0.00010 -0.00021 -0.00011 -0.00013 0.00017 -0.00008 0.00023 0.00021 0.00015 0.00011 0.00004 0.00012 0.00010 -0.00017 -0.00019 -0.00002 0.00004 0.00000 0.00006 0.00004 0.00005 -0.00006 -0.00005 -0.00007 -0.00004 0.00003 0.00005 0.00003 0.00002 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00006 -0.00001 -0.00008 -0.00002 -0.00003 0.00004 -0.00007 -0.00018 0.00007 0.00007 0.00001 -0.00008 0.00002 0.00001 -0.00001 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00007 0.00002 0.00001 0.00019 -0.00018 -0.00013 0.00001 0.00018 0.00000 0.00012 -0.00014 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00009 0.00005 0.00005 0.00001 -0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00004 0.00004 0.00012 -0.00008 -0.00004 -0.00005 -0.00018 0.00017 0.00001 -0.00003 -0.00009 0.00012 0.00001 0.00013 -0.00014 0.00008 -0.00011 0.00003 -0.00001 -0.00009 0.00011 0.00000 -0.00013 0.00013 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00123 -0.00110 0.00154 0.00159 0.00158 0.00013 0.00003 -0.00011 -0.00007 0.00035 0.00033 0.00029 0.00063 0.00062 0.00057 -0.00037 -0.00024 -0.00065 -0.00052 0.00017 0.00020 0.00016 0.00020 0.00024 0.00019 0.00018 0.00021 0.00017 -0.00015 -0.00016 -0.00014 -0.00016 -0.00017 -0.00016 -0.00009 -0.00010 -0.00009 0.00029 0.00030 0.00031 0.00026 0.00027 0.00028 0.00023 0.00024 0.00025 0.00113 0.00126 0.00115 0.00128 0.00099 0.00112 0.00008 -0.00013 -0.00005 -0.00026 -0.00028 -0.00026 -0.00015 -0.00013 0.00011 0.00021 0.00031 0.00042 0.00020 0.00012 0.00018 0.00010 -0.00006 -0.00001 -0.00016 -0.00012 -0.00004 0.00004 -0.00009 -0.00001 0.00003 0.00007 0.00000 0.00003 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00006 2.68349 2.82981 2.38434 2.67864 2.68175 2.82753 2.58952 1.93036 2.92450 2.93136 2.93125 2.09081 2.08471 2.09073 2.08371 2.08816 2.08837 2.08829 2.08838 2.08361 2.86384 2.08597 2.08156 2.67914 2.67912 2.66917 2.06941 2.67072 2.07141 2.67018 2.66647 2.06742 2.06991 2.67303 2.66847 2.66938 2.06793 2.66780 2.06754 2.67293 2.07057 2.67398 2.07039 2.06940 2.00742 2.11917 2.17856 2.07281 2.03169 1.85267 1.91694 1.91730 1.92460 1.92388 1.92714 1.94010 1.91610 1.94092 1.88291 1.89867 1.88332 1.92559 1.93134 1.92046 1.89635 1.89559 1.89374 1.93124 1.91926 1.92586 1.89326 1.89740 1.89608 2.15920 1.89961 2.22433 1.95053 1.88288 1.80128 1.94688 1.94674 1.92957 2.09167 2.10133 2.09016 2.08299 2.08610 2.11375 2.09738 2.08826 2.09751 2.14723 2.01790 2.11555 2.07903 2.07796 2.12620 2.10118 2.09606 2.08592 2.14601 2.02083 2.11324 2.07619 2.10245 2.10452 2.08195 2.07678 2.12445 2.10660 2.08100 2.09556 2.10223 2.08485 2.09610 2.08610 2.09814 2.09894 0.07342 -3.07767 1.57086 -0.57547 -2.61828 -0.63004 2.58675 -0.61590 2.60968 -3.14092 -1.06047 1.06246 -0.01730 2.06316 -2.09710 -3.13271 -0.00108 0.02647 -3.12508 1.05708 3.13900 -1.06124 -1.01834 1.06358 -3.13666 3.13255 -1.06871 1.01424 1.06227 -1.03697 -3.12962 3.09806 0.99882 -1.09383 -1.05476 3.12918 1.03653 1.03277 3.12399 -1.06789 -1.00281 1.08840 -3.10347 -3.13360 -1.04238 1.04893 -1.51751 1.61673 0.59200 -2.55695 2.75926 -0.38969 3.13355 0.01989 -0.00073 -3.11439 -3.12374 0.00887 0.01050 -3.14007 -3.07030 -0.00800 0.04291 3.10521 -0.01174 3.13757 3.13889 0.00501 3.07471 -0.06614 0.00683 -3.13402 0.00309 3.13701 -3.13927 -0.00534 -3.06513 0.06821 -0.01184 3.12150 3.06748 -0.07275 0.00816 -3.13207 0.00626 -3.14153 -3.12707 0.00832 0.00119 3.13897 3.14138 -0.00403 0.00284 -3.14080 -3.13250 0.00704 -0.00662 3.13702 3.13881 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.007179 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.090766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 10 9 14 17 5 9 32 6 7 8 23 24 25 26 27 28 29 30 31 11 33 34 12 13 14 35 16 36 15 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.4201 1.4976 1.2617 1.4174 1.4191 1.4963 1.3703 1.0215 1.5476 1.5512 1.5511 1.1064 1.1032 1.1064 1.1026 1.105 1.1051 1.1051 1.1051 1.1026 1.5154 1.1038 1.1015 1.4176 1.4178 1.4125 1.0951 1.4132 1.0961 1.4129 1.4111 1.094 1.0953 1.4145 1.4121 1.4126 1.0943 1.4117 1.0941 1.4144 1.0957 1.415 1.0956 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 5 5 9 4 4 4 6 6 7 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 1 1 1 11 11 33 10 10 12 11 11 14 11 11 16 3 3 12 14 14 16 13 13 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 10 17 9 32 32 6 7 8 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 4 4 11 33 34 33 34 34 12 13 13 14 35 35 16 36 36 12 15 15 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 115.0151 121.4177 124.8275 118.7605 116.4043 106.1495 109.834 109.8543 110.2716 110.2269 110.4176 111.1585 109.7862 111.2065 107.8809 108.7857 107.9075 110.324 110.6583 110.0357 108.6543 108.6103 108.5025 110.651 109.9657 110.3446 108.4755 108.7134 108.6362 123.7098 108.8417 127.4459 111.7546 107.8792 103.1992 111.5525 111.5426 110.5591 119.8542 120.3876 119.7568 119.3482 119.5296 121.1021 120.1709 119.6408 120.1863 123.0226 115.6236 121.2101 119.1206 119.0634 121.8159 120.3887 120.1027 119.5071 122.9576 115.7839 121.0803 118.9555 120.4621 120.5807 119.2872 118.9906 121.7221 120.7004 119.2321 120.0666 120.4484 119.4531 120.098 119.5246 120.2136 120.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 17 17 14 14 9 9 9 32 32 32 5 5 32 32 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 33 33 34 34 10 10 13 13 10 10 12 12 11 11 35 35 11 11 36 36 3 3 12 12 14 14 37 37 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 10 10 10 14 14 17 17 5 5 5 5 5 5 9 9 9 9 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 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 4 11 33 34 12 15 18 19 6 7 8 6 7 8 1 2 1 2 23 24 25 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179.8502 179.9862 -0.231 0.1621 -179.9527 -179.4799 0.4052 -0.3784 179.7365 179.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296616 0.000000 6.127687 6.646231 0.000000 2.244332 2.350193 7.890337 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2.323346 3.223371 6.966745 1.021502 2.180194 2.489515 3.238184 3.250764 2.041117 3.815991 4.549300 5.071495 5.247642 6.121582 6.658892 6.264781 7.435950 7.786087 8.002762 8.638993 8.837254 9.134183 2.488823 3.580799 2.504441 3.660494 3.245013 4.154317 3.264867 4.162389 3.675233 0.000000 2.115702 2.372898 5.106160 3.862096 5.021594 6.272127 5.410831 5.198126 2.536221 1.103837 2.178085 2.714475 3.406708 4.097027 4.873077 4.589277 5.202847 4.815974 6.263740 5.609949 6.888345 6.604338 6.504875 7.164055 6.383540 4.806251 5.680494 6.402467 5.324680 6.224585 4.565131 4.268107 0.000000 2.051675 3.733267 5.887417 4.292952 5.713633 6.645806 6.320917 6.125883 3.274067 1.101512 2.176189 3.433923 2.680063 4.599728 4.871321 4.080046 6.343126 6.075839 7.514764 7.065175 8.329664 8.135131 6.700761 7.671802 6.574859 5.958768 6.385523 7.384986 6.046697 7.218317 5.752528 4.266103 1.812667 0.000000 3.347584 2.566170 2.762448 4.352672 5.154652 6.507242 4.784016 5.649791 3.166831 2.735837 2.176969 1.095077 3.442227 2.189185 3.456918 3.926451 2.805917 2.860753 3.803200 3.877936 4.616156 4.652043 6.547021 7.242961 7.018755 3.939185 4.829615 5.709424 6.226358 6.460834 4.972933 4.950996 2.524047 3.766417 0.000000 3.459345 5.274712 5.323228 5.523695 6.955920 7.693103 7.254767 7.784657 4.714818 2.749490 2.179214 3.444081 1.096140 3.909777 3.443647 2.180917 6.247299 6.288506 7.483790 7.565001 8.579310 8.621060 7.396276 8.744677 7.770836 6.964336 6.945629 8.358644 7.864317 8.826447 7.528472 5.286379 3.722651 2.452166 4.344494 0.000000 6.152298 6.610516 2.578565 7.461798 8.421404 9.345916 7.859565 9.411129 6.628700 5.448695 3.933360 3.441976 3.452784 2.166817 1.094029 2.194512 3.887072 4.545958 4.871054 5.915241 6.166696 6.615450 8.896256 10.147620 9.904903 7.319807 7.313696 8.776825 9.968401 10.201827 8.993946 7.596330 5.942961 5.950392 4.347071 4.362538 0.000000 5.422955 6.744303 4.564572 7.145352 8.402190 9.134183 8.281541 9.421053 6.381368 4.723201 3.446718 3.927061 2.179366 3.427207 2.171081 1.095349 5.793993 6.127578 6.960860 7.526592 8.214997 8.468189 8.647655 10.099749 9.438382 7.928697 7.743786 9.328137 9.720387 10.361521 9.135533 6.986020 5.537958 4.779108 5.021779 2.513722 2.527482 0.000000 5.770098 5.046037 2.753386 7.055340 7.816292 9.216305 7.332631 8.122604 5.798709 4.661100 3.843863 2.829611 4.604433 2.782022 3.773929 4.576482 2.183507 1.094295 3.451637 2.183042 3.927209 3.449913 9.267573 9.904514 9.722880 6.370399 7.388337 8.138525 8.686341 8.866253 7.282206 7.637668 4.269483 5.363826 2.732847 5.542539 4.264942 5.498976 0.000000 7.216652 6.009427 2.580923 7.350874 7.493063 8.650166 6.268255 8.154076 6.678380 6.924798 5.938856 4.560505 6.627898 3.895255 4.877337 6.177243 2.165319 3.441604 1.094091 3.921295 2.194152 3.454947 8.479990 9.004182 9.545589 5.464337 6.010073 6.699917 9.094565 8.506669 7.584540 8.000261 6.804738 7.935234 4.287637 7.708277 4.834645 7.011391 4.340386 0.000000 7.438780 6.052797 4.651436 8.341042 8.786500 10.301611 8.211790 8.721194 7.120840 6.454383 6.020363 4.977203 6.986235 5.100371 6.216496 7.071569 3.426763 2.169702 3.923176 1.095698 3.439414 2.180401 10.555949 10.810290 10.841118 7.127628 8.516881 8.788038 9.341157 9.274555 7.719202 9.113629 5.723763 7.187269 4.422317 7.871030 6.602537 8.003316 2.504432 5.016915 0.000000 8.630913 6.895744 4.567496 8.613494 8.519762 9.818316 7.295676 8.768164 7.874539 8.259795 7.552986 6.148471 8.478436 5.801678 6.960089 8.218363 3.428256 3.928589 2.171267 3.439460 1.095601 2.181153 9.892359 10.010528 10.702793 6.348928 7.372708 7.492073 9.740092 8.947547 8.021814 9.441412 7.818924 9.286307 5.539098 9.542116 7.000489 9.128268 5.022788 2.525840 4.348277 0.000000 8.721028 6.910422 5.329454 9.049572 9.113073 10.581915 8.201491 9.031654 8.062165 8.063442 7.583697 6.307835 8.620541 6.253883 7.477672 8.572627 3.914679 3.447891 3.445677 2.181463 2.182473 1.095077 10.842805 10.864281 11.298714 7.123986 8.517727 8.501054 9.850072 9.316119 8.080082 9.929681 7.368583 8.972585 5.590699 9.607005 7.693320 9.529229 4.353782 4.363805 2.514481 2.516287 0.000000 0.3308756 0.1626027 0.1256923 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= 248 248 248 248 248 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 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 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= 77553 LenC2= 12974 LenP2D= 40081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.63D-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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.213411581766 -977.252934551011 -0.039522969245 -977.535165577519 -0.282231026508 -976.539513961100 0.995651616419 -977.566428011774 -1.026914050674 -977.667441629443 -0.101013617669 -977.669836103661 -0.002394474218 -977.669974020481 -0.000137916820 -977.670017716307 -0.000043695826 -977.670021018904 -0.000003302598 -977.670229642987 -0.000208624083 -977.670230086661 -0.000000443674 -977.670230026856 0.000000059805 -977.670230371126 -0.000000344270 -977.670230383080 -0.000000011953 -977.670230383888 -0.000000000809 -977.670230384029 -0.000000000141 -977.670230384014 0.000000000015 -977.670230384 18 9.737440258529e+02 -5.636105149353e+03 2.006248972792e+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. 6.56582848e-01 -2.38562211e-01 -8.10357222e-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 8 8 8 7 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 1 1 1 0.001419840 -0.002742061 -0.014439392 -0.002326515 -0.001959056 0.063869624 -0.003573405 0.004327151 0.002596398 0.007463244 0.001682635 0.013763169 -0.009354197 -0.002336549 -0.007674461 0.003112402 0.001547810 0.000412950 -0.004928711 0.002892020 0.008759728 -0.001465054 -0.005465769 0.008041452 0.014679236 0.006246962 -0.060168390 0.001163627 -0.011318499 -0.003987983 0.000629168 -0.007724689 0.002852552 0.000733538 0.001297340 0.000279334 0.009185849 0.001937297 -0.004744635 -0.004747413 0.010899228 -0.002121374 0.001218367 0.000274767 -0.000488191 0.003249216 0.009073256 -0.005527085 -0.001515363 0.009061211 0.008051481 0.001814937 -0.000196454 -0.004359943 -0.000759473 -0.000624760 0.000088751 -0.000273980 -0.008132803 -0.006705559 -0.006760762 -0.001219275 0.009791289 -0.007242123 -0.008466886 0.002711606 -0.004298462 0.005104144 -0.002582042 0.003342233 0.000868379 0.003409232 -0.000151576 -0.006666579 -0.003431188 -0.000008365 -0.002028375 -0.000397657 -0.001385514 0.004224535 -0.006009340 0.007729046 0.001014688 0.002039689 0.001123442 -0.003842174 -0.006529945 0.006629420 0.003584447 0.002165811 -0.001664289 0.001269855 0.000334817 -0.002730831 -0.001119127 -0.001324937 -0.001624272 0.000880013 -0.003310007 -0.004756386 0.000294870 0.004946394 -0.000913245 -0.004194888 0.002771496 0.001837724 -0.000316685 -0.000771522 -0.003556263 0.002097902 0.000845804 0.001094665 0.002995836 -0.001856430 0.002171531 0.000512796 -0.003810407 0.001211532 0.003483867 0.001259240 -0.000358275 -0.002854148 -0.002736152 -0.002226141 -0.000357737 0.003205118 -0.003188402 -0.004004494 0.000780707 0.063869624 0.009065005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.683152047241 -977.683202412966 -0.000050365726 -977.683234017301 -0.000031604335 -977.683229236340 0.000004780962 -977.683235392876 -0.000006156536 -977.683235366501 0.000000026374 -977.683235458605 -0.000000092104 -977.683235462946 -0.000000004341 -977.683235463076 -0.000000000130 -977.683235463163 -0.000000000087 -977.683235463130 0.000000000034 -977.683235463 11 9.727809167879e+02 -5.706743367193e+03 2.042350259625e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798572 -18.789679 -18.738598 -14.022115 -10.035821 -9.967710 -9.965889 -9.957220 -9.951859 -9.919050 -9.911653 -9.908721 -9.908154 -9.908099 -9.906630 -9.906338 -9.905116 -9.904398 -9.902888 -9.895721 -9.879202 -9.878319 -0.994159 -0.979041 -0.914431 -0.850118 -0.785887 -0.771766 -0.727834 -0.703974 -0.687694 -0.677219 -0.660436 -0.630307 -0.627965 -0.615824 -0.575044 -0.561532 -0.550913 -0.534357 -0.520578 -0.507829 -0.492617 -0.469134 -0.455071 -0.437911 -0.431019 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85930 0.94908 0.89819 1.09395 1.25588 1.06056 0.32664 0.46439 0.26164 1.13250 0.85921 0.96823 0.86408 1.15194 1.06183 1.17565 0.36492 0.35113 0.38384 1.13226 0.85941 0.93877 0.90913 1.24365 1.13652 1.07007 0.43205 0.34102 0.25153 1.15913 0.83116 0.81960 0.73193 1.01425 1.10671 0.99672 0.20209 0.36632 0.19165 1.17448 0.81409 0.74007 0.44869 0.85354 0.89281 0.76697 0.00563 -0.00044 0.00214 1.17425 0.81425 0.72477 0.71195 0.88085 0.90238 0.92604 0.16233 0.19444 0.25500 1.17425 0.81430 0.72493 0.69682 0.91218 0.91859 0.87890 0.19008 0.21880 0.16043 1.17425 0.81430 0.72507 0.69628 0.93212 0.86002 0.91729 0.23318 0.13156 0.20786 1.17453 0.81433 0.80211 0.13554 0.84996 0.81182 0.80482 0.07518 0.12738 0.07807 1.17439 0.81407 0.74064 0.72107 0.73144 0.92601 0.93876 0.06884 0.16185 0.20866 1.17440 0.81399 0.75880 0.37361 0.84247 0.84905 0.89318 -0.02177 -0.03720 -0.16099 1.17432 0.81395 0.74786 0.57702 0.83964 0.87839 0.91660 0.12995 0.23489 0.20524 1.17438 0.81407 0.75112 0.55969 0.85643 0.84900 0.90894 0.17647 0.13706 0.19952 1.17446 0.81398 0.77422 0.31647 0.85039 0.91066 0.76833 0.06928 0.03758 -0.05782 1.17436 0.81409 0.75055 0.56512 0.87019 0.86664 0.88729 0.20261 0.19202 0.07289 1.17441 0.81415 0.75607 0.51824 0.84448 0.86229 0.89838 0.08536 0.16152 0.08191 1.17448 0.81404 0.77641 0.31563 0.82047 0.81001 0.89511 0.19127 -0.01407 -0.13587 1.17434 0.81413 0.75084 0.51971 0.79252 0.89328 0.94503 0.22846 0.04965 0.18416 1.17436 0.81411 0.75106 0.54747 0.79085 0.93389 0.90045 0.23660 0.16540 0.07137 1.17443 0.81415 0.75651 0.52339 0.76490 0.91898 0.91598 0.23089 0.13578 -0.02978 1.17443 0.81417 0.75751 0.51497 0.76265 0.89892 0.93907 0.22334 -0.03551 0.14421 1.17440 0.81420 0.75360 0.52939 0.77958 0.91381 0.91495 0.24042 0.09478 0.03611 0.50994 0.26915 0.50974 0.26260 0.50998 0.26960 0.50703 0.22927 0.51038 0.27796 0.51046 0.28544 0.51054 0.27969 0.51046 0.28452 0.50716 0.22941 0.49115 0.18250 0.50798 0.24983 0.51545 0.26588 0.50691 0.18039 0.51558 0.24832 0.51154 0.22929 0.51574 0.25566 0.51292 0.22526 0.51178 0.23314 0.51572 0.25790 0.51582 0.25645 0.51563 0.25599 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 O O O N 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 H H H -0.302025 -0.313331 -0.314417 -0.419569 0.302023 -0.746252 -0.689279 -0.691929 0.326260 -0.485732 0.514440 -0.517869 -0.426670 0.342451 -0.395751 -0.196831 0.352521 -0.352119 -0.385556 -0.205221 -0.193747 -0.251230 0.220918 0.227654 0.220427 0.263694 0.211660 0.204099 0.209771 0.205020 0.263424 0.326346 0.242187 0.218675 0.312693 0.236099 0.259166 0.228597 0.261821 0.255077 0.226381 0.227735 0.228385 0.00000 8.30778461e-01 1.78802875e-01 -2.42308965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1116 0.4545 -0.6159 2.2461 -117.1422 -127.0299 -116.1617 6.3318 1.2007 -2.2020 2.9690 -6.9186 3.9495 6.3318 1.2007 -2.2020 26.0059 69.2868 89.7821 -62.8982 27.1309 41.2180 -45.1563 29.3367 23.9307 13.0348 -7371.6257 -1339.8298 -2844.8019 59.9599 310.7234 63.4795 397.3857 146.3749 361.9781 -1427.0276 -1733.3565 -683.0709 88.6722 73.7642 -7.5759 0 -977.6832355 4.491E-9 2.208E-5 2.2074111,-5.143795,2.9363838,4.7075681,0.8927226,-1.6371544 C01 [X(C18H21N1O3)] 0.8307785 0.1788029 -0.242309 @ -0.000041559 -0.000013385 0.000002640 -0.000027953 -0.000034435 0.000035880 -0.000016784 0.000022149 0.000030752 0.000012852 0.000016019 0.000012977 0.000001049 -0.000000239 -0.000012111 -0.000004519 0.000011649 0.000005240 -0.000005066 -0.000004519 -0.000001997 -0.000003439 -0.000009712 -0.000000922 0.000015022 0.000016053 -0.000048812 0.000076137 0.000013911 0.000033697 -0.000005325 0.000048613 -0.000082698 -0.000051969 0.000024041 0.000063924 0.000051263 -0.000070377 0.000022131 0.000062643 -0.000048867 -0.000035621 0.000005545 0.000027139 -0.000056980 -0.000063847 0.000032903 0.000043933 0.000000891 0.000003059 0.000006367 -0.000006113 -0.000011441 0.000002242 0.000000065 0.000005604 -0.000005480 0.000000570 -0.000000050 -0.000011361 -0.000003532 -0.000000747 0.000004271 0.000001506 -0.000002567 0.000005429 0.000000158 0.000000636 -0.000001100 -0.000000618 -0.000005807 -0.000001207 0.000005125 -0.000002579 -0.000002576 -0.000002870 0.000002968 0.000001798 -0.000001965 0.000002105 -0.000002960 0.000003214 -0.000002435 0.000001925 0.000001909 -0.000001748 -0.000000591 0.000000284 -0.000000011 0.000002431 -0.000004285 -0.000001066 -0.000001160 0.000008240 -0.000006231 -0.000004668 -0.000005834 -0.000005716 0.000000566 -0.000004335 -0.000004334 -0.000000235 0.000002138 -0.000009090 -0.000008041 -0.000003287 0.000012975 -0.000000186 -0.000003100 -0.000003892 0.000009270 0.000009214 -0.000004300 -0.000009691 0.000001498 0.000000782 -0.000002386 0.000001022 0.000002100 0.000001734 -0.000001777 -0.000000990 0.000000274 0.000000108 0.000001291 0.000001528 -0.000002275 0.000000541 0.000001777 278.1974999999998 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000176829 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23725.inp" -scrdir="/scratch/" chk=000176829-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 000176829 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 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000207 0.000057 0.070461 0.026377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.749318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.9289468237 262 612 262 80 80 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 0 278.1974999999998 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365856 0.000000 5.637594 5.139228 0.000000 2.269639 2.360513 6.500401 0.000000 3.717183 3.000552 7.151034 1.496305 0.000000 4.640172 4.466173 8.323731 2.433540 1.547584 0.000000 4.364143 3.176700 6.339885 2.494037 1.551202 2.542583 0.000000 4.357577 3.177662 7.918811 2.494282 1.551123 2.541827 2.547744 0.000000 1.420081 1.261701 5.581797 1.370304 2.541387 3.762949 3.108243 3.109245 0.000000 1.497570 2.772117 5.024919 3.642189 4.987147 6.064786 5.413654 5.449520 2.461280 0.000000 2.494309 3.437406 3.763287 4.382307 5.644925 6.712259 5.704762 6.344813 3.271998 1.515445 0.000000 3.312890 3.293109 2.487293 4.672556 5.665126 6.877541 5.363294 6.341337 3.541120 2.538731 1.417640 0.000000 3.369516 4.773745 4.227414 5.315431 6.653807 7.525172 6.739272 7.502446 4.400045 2.545694 1.417823 2.452569 0.000000 4.555912 4.564019 1.417435 5.782374 6.685184 7.813390 6.154758 7.494421 4.792420 3.832004 2.442916 1.412535 2.813638 0.000000 5.095097 5.642744 2.395349 6.519442 7.555314 8.519948 7.121005 8.496466 5.626981 4.355032 2.839642 2.461709 2.450692 1.412932 0.000000 4.599323 5.719620 3.695311 6.307858 7.532660 8.380594 7.373300 8.491109 5.454227 3.843740 2.453841 2.831714 1.413191 2.434784 1.411110 0.000000 6.085653 5.069745 1.419116 6.804381 7.291689 8.609093 6.420340 7.816139 5.804883 5.417772 4.414030 3.019746 5.169328 2.473884 3.657248 4.863943 0.000000 6.154464 5.086259 2.489722 7.118511 7.691257 9.109327 7.016542 7.992487 5.949931 5.242603 4.432924 3.189864 5.285136 3.016317 4.174808 5.178847 1.414489 0.000000 6.978681 5.659071 2.398168 7.298279 7.517747 8.800546 6.416094 8.019626 6.463520 6.519532 5.604698 4.187822 6.401985 3.662824 4.792642 6.061358 1.412090 2.461103 0.000000 7.098061 5.677215 3.757601 7.867500 8.263776 9.745569 7.547373 8.344607 6.715575 6.229310 5.640433 4.434712 6.599705 4.406765 5.586134 6.576037 2.435322 1.412573 2.827496 0.000000 7.822169 6.196810 3.699367 8.033573 8.108241 9.463904 7.001303 8.375416 7.175628 7.332448 6.597481 5.196702 7.519475 4.870617 6.059224 7.287454 2.436675 2.832994 1.411736 2.444483 0.000000 7.879237 6.206918 4.234712 8.299690 8.464028 9.916686 7.544681 8.532124 7.292823 7.209602 6.618369 5.304082 7.610892 5.176743 6.397551 7.514493 2.819607 2.456866 2.453537 1.414450 1.414998 0.000000 4.694915 4.839758 8.089761 2.693839 2.203455 1.106403 2.789067 3.514661 4.010668 6.130241 6.584056 6.770374 7.233983 7.565064 8.134509 7.974252 8.538589 9.168418 8.738203 9.924821 9.535537 10.100738 0.000000 5.659562 5.178536 8.966901 3.404368 2.183548 1.103183 2.787640 2.789379 4.659185 7.042828 7.660788 7.700090 8.523172 8.590975 9.364947 9.325765 9.160693 9.699901 9.199691 10.232887 9.767829 10.268709 1.786243 0.000000 4.693780 4.841488 9.020205 2.696686 2.204025 1.106355 3.515581 2.786812 4.013478 6.155483 6.988042 7.345075 7.749361 8.376909 9.021058 8.726955 9.324904 9.717016 9.628402 10.366171 10.287997 10.641113 1.799034 1.786505 0.000000 4.172459 2.513810 5.567522 2.756122 2.193222 3.504109 1.102649 2.797475 2.853571 4.962999 5.183876 4.658573 6.341558 5.469886 6.574863 6.947974 5.488917 6.009635 5.491063 6.473327 6.003427 6.474708 3.793771 3.806290 4.365493 0.000000 4.427683 3.677577 6.016964 2.750472 2.199247 2.772848 1.105001 3.514141 3.403952 5.490587 5.554029 5.219790 6.415599 5.828865 6.650922 6.908587 6.310665 7.080995 6.311002 7.763736 7.077698 7.767642 2.560899 3.117190 3.796977 1.793407 0.000000 5.432189 4.088644 7.127075 3.452975 2.191373 2.807548 1.105111 2.785648 4.136902 6.477693 6.778968 6.356520 7.828508 7.087728 8.092911 8.420307 7.096885 7.720263 6.901717 8.112871 7.348689 7.942679 3.162442 2.598850 3.821825 1.793002 1.793698 0.000000 4.412936 3.675312 8.645794 2.748735 2.199139 2.773680 3.514184 1.105072 3.402040 5.546953 6.634686 6.842749 7.729032 8.079055 9.000221 8.835786 8.593008 8.671359 8.914566 9.051798 9.288302 9.354060 3.796169 3.123077 2.560056 3.813214 4.367879 3.799471 0.000000 5.427282 4.092341 8.575370 3.452549 2.190413 2.802939 2.787361 1.105120 4.138797 6.509321 7.331498 7.209606 8.500381 8.288862 9.336952 9.423153 8.393928 8.627813 8.428146 8.869911 8.682305 8.898228 3.818825 2.596369 3.154032 3.145736 3.799175 2.568291 1.793459 0.000000 4.169915 2.517627 7.343369 2.759392 2.193376 3.503764 2.794953 1.102595 2.858394 5.007120 5.896116 5.777719 7.164637 6.968329 8.070423 8.147162 7.096278 7.143819 7.328039 7.402599 7.584496 7.619899 4.364960 3.806281 3.793746 2.591726 3.812485 3.138071 1.794085 1.793257 0.000000 2.323346 3.223372 6.966744 1.021501 2.180194 2.489515 3.238184 3.250763 2.041117 3.815992 4.549300 5.071494 5.247642 6.121582 6.658892 6.264782 7.435950 7.786088 8.002762 8.638992 8.837253 9.134183 2.488822 3.580799 2.504441 3.660494 3.245012 4.154316 3.264868 4.162388 3.675233 0.000000 2.115702 2.372898 5.106160 3.862096 5.021594 6.272126 5.410832 5.198126 2.536222 1.103837 2.178085 2.714475 3.406708 4.097028 4.873078 4.589277 5.202847 4.815974 6.263740 5.609949 6.888345 6.604339 6.504875 7.164055 6.383541 4.806250 5.680494 6.402467 5.324680 6.224585 4.565131 4.268108 0.000000 2.051675 3.733267 5.887417 4.292952 5.713634 6.645806 6.320917 6.125883 3.274067 1.101513 2.176189 3.433923 2.680063 4.599728 4.871321 4.080046 6.343126 6.075840 7.514764 7.065175 8.329663 8.135131 6.700761 7.671802 6.574860 5.958768 6.385523 7.384986 6.046698 7.218317 5.752528 4.266103 1.812668 0.000000 3.347585 2.566170 2.762448 4.352673 5.154652 6.507242 4.784016 5.649791 3.166832 2.735837 2.176969 1.095077 3.442227 2.189185 3.456918 3.926451 2.805917 2.860753 3.803200 3.877935 4.616156 4.652043 6.547021 7.242961 7.018755 3.939185 4.829615 5.709424 6.226358 6.460834 4.972934 4.950997 2.524047 3.766417 0.000000 3.459344 5.274712 5.323228 5.523694 6.955921 7.693103 7.254767 7.784657 4.714818 2.749490 2.179213 3.444081 1.096140 3.909776 3.443646 2.180917 6.247299 6.288507 7.483790 7.565000 8.579309 8.621060 7.396276 8.744677 7.770836 6.964335 6.945629 8.358644 7.864318 8.826447 7.528472 5.286379 3.722651 2.452166 4.344494 0.000000 6.152298 6.610515 2.578565 7.461798 8.421405 9.345916 7.859565 9.411129 6.628700 5.448695 3.933360 3.441976 3.452785 2.166816 1.094028 2.194512 3.887071 4.545958 4.871054 5.915240 6.166696 6.615450 8.896256 10.147621 9.904904 7.319807 7.313696 8.776825 9.968402 10.201827 8.993946 7.596330 5.942961 5.950392 4.347071 4.362538 0.000000 5.422954 6.744303 4.564572 7.145352 8.402191 9.134182 8.281541 9.421053 6.381368 4.723200 3.446718 3.927061 2.179366 3.427207 2.171081 1.095349 5.793993 6.127579 6.960860 7.526592 8.214997 8.468190 8.647655 10.099749 9.438382 7.928697 7.743786 9.328137 9.720387 10.361521 9.135533 6.986020 5.537959 4.779108 5.021779 2.513722 2.527483 0.000000 5.770098 5.046036 2.753385 7.055340 7.816292 9.216305 7.332631 8.122604 5.798709 4.661099 3.843862 2.829612 4.604432 2.782022 3.773930 4.576481 2.183507 1.094296 3.451637 2.183041 3.927209 3.449913 9.267573 9.904513 9.722879 6.370399 7.388336 8.138524 8.686341 8.866252 7.282205 7.637668 4.269483 5.363826 2.732847 5.542538 4.264941 5.498976 0.000000 7.216652 6.009427 2.580923 7.350875 7.493064 8.650167 6.268255 8.154076 6.678380 6.924798 5.938857 4.560505 6.627898 3.895256 4.877338 6.177243 2.165319 3.441604 1.094091 3.921294 2.194152 3.454947 8.479991 9.004182 9.545590 5.464337 6.010072 6.699917 9.094566 8.506670 7.584540 8.000262 6.804739 7.935234 4.287637 7.708277 4.834644 7.011392 4.340386 0.000000 7.438780 6.052796 4.651436 8.341042 8.786500 10.301611 8.211790 8.721193 7.120840 6.454382 6.020363 4.977203 6.986235 5.100371 6.216497 7.071569 3.426764 2.169702 3.923176 1.095699 3.439415 2.180402 10.555949 10.810289 10.841117 7.127628 8.516881 8.788037 9.341157 9.274555 7.719202 9.113629 5.723763 7.187268 4.422316 7.871030 6.602537 8.003316 2.504432 5.016915 0.000000 8.630914 6.895744 4.567496 8.613495 8.519763 9.818317 7.295676 8.768164 7.874540 8.259795 7.552987 6.148472 8.478436 5.801679 6.960090 8.218364 3.428257 3.928589 2.171267 3.439461 1.095602 2.181153 9.892360 10.010528 10.702794 6.348928 7.372708 7.492074 9.740093 8.947548 8.021815 9.441412 7.818925 9.286307 5.539098 9.542116 7.000489 9.128268 5.022789 2.525840 4.348277 0.000000 8.721028 6.910422 5.329453 9.049572 9.113073 10.581916 8.201491 9.031654 8.062165 8.063442 7.583696 6.307835 8.620541 6.253883 7.477672 8.572626 3.914679 3.447890 3.445677 2.181464 2.182473 1.095077 10.842805 10.864281 11.298715 7.123987 8.517726 8.501054 9.850073 9.316119 8.080083 9.929681 7.368584 8.972586 5.590699 9.607005 7.693319 9.529229 4.353782 4.363804 2.514481 2.516287 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:6,7,8,22,20,21,16,13,18,19,15,12,10,11,17,14,9,5,4,2,1,3/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:43OO1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s2s4;s1;s10;s11;s11;s3s12;s14;s13s15;s3;s17;s17;s18;s19;s20s21;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s10;s10;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308756 0.1626027 0.1256923 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= 77553 LenC2= 12974 LenP2D= 40081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.63D-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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.243563805020 -977.230561333225 0.013002471795 -977.517063814243 -0.286502481018 -977.396673252872 0.120390561371 -977.647919160944 -0.251245908072 -977.680253805095 -0.032334644151 -977.682620291854 -0.002366486759 -977.683076722456 -0.000456430602 -977.683096798918 -0.000020076462 -977.683101028255 -0.000004229338 -977.683249078461 -0.000148050206 -977.683249358978 -0.000000280516 -977.683249281152 0.000000077825 -977.683249529055 -0.000000247903 -977.683249542146 -0.000000013091 -977.683249542810 -0.000000000663 -977.683249542984 -0.000000000174 -977.683249542983 0.000000000001 -977.683249543 18 9.727808962697e+02 -5.706743476031e+03 2.042350383395e+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=602630098. 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= 1.46D-14 1.00D-09 XBig12= 4.25D+02 7.14D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.20D+01 3.00D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.81D-01 7.28D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.43D-04 1.02D-03. 83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.17D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.85D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 610 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.520 -20.365 254.215 -4.013 -4.640 175.273 308.924 -57.697 463.428 -15.347 -14.656 342.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4054.400S Mon Oct 2 17:08:42 2017 -18.79857 -18.78966 -18.73857 -14.02210 -10.03580 -9.96771 -9.96589 -9.95722 -9.95186 -9.91907 -9.91166 -9.90873 -9.90816 -9.90810 -9.90663 -9.90635 -9.90513 -9.90440 -9.90289 -9.89572 -9.87919 -9.87832 -0.99415 -0.97904 -0.91442 -0.85011 -0.78590 -0.77178 -0.72783 -0.70397 -0.68770 -0.67722 -0.66044 -0.63030 -0.62797 -0.61582 -0.57505 -0.56153 -0.55091 -0.53436 -0.52058 -0.50782 -0.49262 -0.46913 -0.45509 -0.43791 -0.43102 -0.42227 -0.41330 -0.41190 -0.39883 -0.39314 -0.39232 -0.38879 -0.38107 -0.37701 -0.36845 -0.36368 -0.35001 -0.34803 -0.34373 -0.33710 -0.32930 -0.32809 -0.32084 -0.31885 -0.31670 -0.31266 -0.29953 -0.29709 -0.29477 -0.29157 -0.28527 -0.24179 -0.23131 -0.22608 -0.22391 -0.21951 -0.21425 -0.19047 -0.05042 -0.04278 -0.03578 -0.02383 -0.00088 0.05735 0.06809 0.06941 0.09147 0.09262 0.09702 0.10651 0.10864 0.11213 0.11768 0.12272 0.12585 0.13194 0.13467 0.13655 0.14152 0.14429 0.15076 0.15559 0.15806 0.16170 0.16230 0.16729 0.17252 0.17773 0.18035 0.19118 0.19345 0.19789 0.20309 0.20950 0.21485 0.22157 0.23617 0.23866 0.24136 0.25615 0.26397 0.26859 0.27173 0.27640 0.27793 0.28306 0.28811 0.29155 0.29732 0.29748 0.29986 0.30647 0.31154 0.32160 0.33082 0.33482 0.34577 0.34836 0.35531 0.35988 0.36556 0.36595 0.37159 0.37296 0.37510 0.38091 0.38184 0.38640 0.39209 0.39609 0.39943 0.40089 0.40646 0.41712 0.42172 0.42475 0.42923 0.43257 0.43577 0.44351 0.45025 0.46049 0.47240 0.48179 0.49387 0.50662 0.50885 0.51426 0.52806 0.53557 0.54980 0.58142 0.59802 0.60697 0.61245 0.62007 0.62782 0.63354 0.63782 0.63969 0.65034 0.66943 0.68194 0.70306 0.71234 0.72917 0.76564 0.78040 0.78591 0.79511 0.81027 0.83236 0.84817 0.85747 0.89060 0.90156 0.90431 0.91444 0.92334 0.93486 0.95134 0.95611 0.95863 0.96459 0.97553 0.99769 1.00521 1.01519 1.02213 1.04639 1.05485 1.06964 1.07318 1.09681 1.10528 1.12161 1.13084 1.13973 1.14459 1.16699 1.17625 1.18109 1.18800 1.21150 1.24373 1.25141 1.25452 1.27012 1.27811 1.31508 1.34027 1.38703 1.47293 1.48580 1.49247 1.71221 1.75997 1.81426 22.27950 22.31202 22.37668 22.51406 22.52070 22.53067 22.54949 22.55708 22.61194 22.62994 22.63140 22.63252 22.64516 22.65405 22.67044 22.69601 22.76799 22.78104 31.51133 41.53318 41.56308 41.58158 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 O O O N 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 H H H -0.302097 -0.313454 -0.314433 -0.419575 0.301970 -0.746327 -0.689222 -0.691891 0.326548 -0.485688 0.514415 -0.517776 -0.426767 0.342524 -0.395797 -0.196821 0.352485 -0.352254 -0.385420 -0.205177 -0.193714 -0.251278 0.220941 0.227668 0.220447 0.263686 0.211655 0.204102 0.209762 0.204992 0.263412 0.326331 0.242164 0.218680 0.312591 0.236121 0.259199 0.228613 0.261815 0.255067 0.226371 0.227722 0.228411 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 22 O O O N C C C C C C C C C C C C C C C C C C -0.302097 -0.313454 -0.314433 -0.093244 0.301970 -0.077271 -0.009778 -0.013725 0.326548 -0.024844 0.514415 -0.205186 -0.190646 0.342524 -0.136598 0.031793 0.352485 -0.090439 -0.130353 0.021193 0.034008 -0.022868 0.00000 -8.51979350e-01 2.15102409e-01 -9.06883291e-02 2.02520020e+02 -2.03653757e+01 2.54215320e+02 -4.01323375e+00 -4.64047087e+00 1.75272695e+02 -5.0393 -0.0007 -0.0005 0.0002 3.7184 6.6923 11.3818 22.5667 24.4697 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 11.3767 22.4896 24.3694 38.0558 43.3745 68.5425 80.3127 103.1629 128.3830 159.0143 187.9552 196.5218 221.2501 241.2028 250.0799 260.3756 268.5879 297.6146 308.2568 322.4319 334.4148 371.0138 398.1346 410.4894 413.3364 447.0383 453.3070 479.3719 500.8102 523.1561 530.2362 563.6921 583.5829 612.8909 640.4350 652.7678 689.8915 698.4093 704.7874 724.6146 758.3914 762.8658 794.6996 818.0457 833.5987 868.7010 894.9739 901.9104 908.1710 914.5668 926.8517 928.2795 936.8072 954.6808 967.2890 977.0667 984.9416 986.5021 986.9150 993.1129 1007.7709 1019.9990 1036.4641 1041.6996 1077.9860 1086.7134 1141.2604 1167.2540 1171.5439 1172.1774 1173.8659 1201.1625 1234.3457 1236.3785 1238.9609 1249.3324 1264.3038 1302.0914 1311.0868 1348.7107 1375.5468 1377.5074 1381.5688 1389.7736 1401.8674 1434.1735 1443.1778 1450.9177 1457.6130 1463.5730 1468.3490 1471.0148 1472.2709 1479.7904 1483.9451 1484.8727 1501.5768 1594.3288 1594.7442 1607.8342 1612.9345 1661.8539 2976.6719 2983.8028 2988.2517 3032.1448 3068.7898 3079.4657 3083.6128 3095.7374 3100.2337 3104.3398 3105.6428 3129.3000 3130.0030 3139.3196 3149.4112 3153.5050 3156.4403 3165.2637 3171.9938 3174.2678 3553.6844 4.8503 4.1988 3.5697 4.2211 4.6120 4.7948 6.5775 3.8118 4.0258 5.6562 1.0400 4.2807 4.4980 2.6310 1.3403 4.5132 1.0566 4.1156 3.3022 3.6891 2.3913 4.2844 2.4918 2.9243 2.9852 3.1105 2.9929 3.3591 3.0699 1.2640 3.2834 7.6458 5.3061 6.5098 5.7702 5.7361 2.4228 2.5270 6.5140 3.8432 3.2687 1.8048 2.0244 3.0861 1.2949 5.0135 2.3532 1.4416 1.6217 1.6971 1.6589 1.7888 2.2101 1.2030 1.3639 1.3365 1.7597 2.5578 5.8815 2.1363 4.9983 2.0833 1.3878 1.4716 1.5039 1.5432 1.9361 1.1288 1.1844 1.6689 1.2975 2.5978 2.5681 3.0174 1.2460 3.4413 3.5601 1.3106 1.3023 1.2359 1.2049 1.2091 7.6886 8.6857 1.2261 2.7570 2.3649 1.0463 1.2112 1.2930 1.0647 2.2562 1.0498 2.3752 1.0734 1.2559 1.0746 6.4003 6.4712 6.4901 6.6284 8.7902 1.0362 1.0352 1.0361 1.0586 1.1003 1.1002 1.0996 1.0982 1.1004 1.0997 1.1071 1.0873 1.0848 1.0892 1.0930 1.0929 1.0929 1.0961 1.0978 1.1003 1.0771 0.0004 0.0013 0.0012 0.0036 0.0051 0.0133 0.0250 0.0239 0.0391 0.0843 0.0216 0.0974 0.1297 0.0902 0.0494 0.1803 0.0449 0.2148 0.1849 0.2260 0.1576 0.3475 0.2327 0.2903 0.3005 0.3662 0.3623 0.4548 0.4537 0.2038 0.5439 1.4314 1.0647 1.4407 1.3944 1.4401 0.6794 0.7262 1.9064 1.1889 1.1077 0.6188 0.7533 1.2168 0.5301 2.2291 1.1105 0.6909 0.7881 0.8363 0.8396 0.9082 1.1428 0.6460 0.7519 0.7517 1.0058 1.4666 3.3752 1.2414 2.9909 1.2770 0.8784 0.9409 1.0296 1.0737 1.4857 0.9061 0.9578 1.3510 1.0534 2.2083 2.3054 2.7176 1.1269 3.1647 3.3528 1.3092 1.3189 1.3245 1.3432 1.3517 8.6466 9.8843 1.4197 3.3411 2.9020 1.2977 1.5162 1.6318 1.3525 2.8764 1.3407 3.0645 1.3926 1.6315 1.4276 9.5853 9.6965 9.8852 10.1600 14.3032 5.4096 5.4302 5.4510 5.7342 6.1052 6.1469 6.1606 6.2009 6.2315 6.2438 6.2911 6.2732 6.2618 6.3246 6.3876 6.4037 6.4156 6.4702 6.5077 6.5323 8.0143 0.3992 0.1133 1.6852 0.4029 0.6923 0.6207 4.8884 3.5941 0.9544 0.5882 0.1363 3.8316 2.2919 3.4448 0.7268 9.7711 0.2295 0.9418 1.5353 6.2895 0.1679 1.2739 8.6512 0.6604 3.8056 7.9663 0.6706 18.4964 5.3676 93.8882 2.9753 1.1420 3.4332 1.4046 2.3487 7.1022 42.0065 5.2782 23.8929 25.4727 28.1575 74.5370 37.4351 29.0791 2.0896 14.0791 37.5361 20.5147 6.3991 0.3223 1.7159 27.8567 15.0432 0.3549 0.1290 1.5243 1.3220 1.8397 4.3110 10.2461 288.0197 14.8042 0.0592 3.6530 11.4141 5.9295 11.0567 23.4358 30.4556 72.0518 73.0481 175.7817 44.6893 23.6935 15.1782 222.9667 146.8731 1.4944 0.6334 8.6705 29.3791 33.8597 10.2530 2.9239 51.7398 50.9945 11.9059 0.5532 29.8116 222.0639 21.9203 169.6600 2.0833 21.1031 16.0038 119.6738 6.2877 170.9279 10.3124 17.7221 3.1693 215.8645 24.7160 32.3497 20.4109 35.5114 22.7072 28.3955 26.5478 47.8369 3.2279 26.6696 8.6002 6.0919 1.6567 12.1224 25.6702 3.7392 26.9544 14.3643 12.1984 6.6348 34.2803 8 8 8 7 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 1 1 1 0.01 0.02 -0.06 0.04 0.04 0.07 0.01 0.06 0.02 0.06 -0.05 -0.02 0.11 -0.08 0.03 0.13 -0.15 -0.03 0.15 -0.10 0.10 0.08 -0.02 0.06 0.04 0.01 0.00 -0.02 0.08 -0.04 0.00 0.07 -0.01 0.00 0.07 -0.01 0.03 0.07 0.01 0.02 0.06 0.02 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