Gaussian 09 GINC-KIMIK2027 CBGUSER 000295962 EM64L-G09RevD.01 18-Apr-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 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,8,6,7,4,5,9,10,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/rA:40NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s9;s2;s2;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31671.inp" -scrdir="/scratch/" chk=000295962.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 000295962 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 26 10 11 12 4 5 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 27 28 29 30 13 31 32 14 33 34 35 36 37 38 39 40 1.4931 1.4935 1.0243 1.4982 1.5005 1.5016 1.5455 1.5485 1.1208 1.5333 1.1055 1.1071 1.5337 1.1047 1.1052 1.5352 1.106 1.1071 1.5353 1.1072 1.1059 1.1055 1.1067 1.545 1.1127 1.11 1.1091 1.1136 1.5295 1.1136 1.1113 1.5298 1.113 1.1114 1.0967 1.0985 1.0939 1.0959 1.0988 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 9 10 10 11 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 1 10 10 27 2 2 2 9 9 29 2 2 2 13 13 31 2 2 2 14 14 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 26 26 11 12 12 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.6055 110.5358 109.9413 111.7719 111.011 111.4302 107.529 113.6006 107.6856 110.3339 108.7633 108.8003 110.6612 110.3852 109.392 110.0276 110.3894 105.8785 110.6772 110.1217 110.107 109.854 109.7871 106.1963 111.3517 109.7574 109.8375 109.9531 109.8114 105.9886 111.3928 109.7677 109.8317 109.7456 109.9218 106.0399 111.2039 109.9806 109.7084 109.9558 109.7348 106.1298 107.8827 109.6492 113.4369 108.9636 110.5763 106.2639 107.7058 113.4171 110.3173 110.8988 108.5587 105.867 109.9495 108.1066 112.7947 109.034 110.2021 106.6192 109.9658 108.285 112.8374 108.9485 110.1311 106.5355 111.9311 110.7571 111.1479 106.6833 108.0272 108.0998 111.9737 110.7337 111.1311 106.7594 107.9957 108.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 26 26 26 3 3 3 26 26 26 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 15 4 5 15 10 27 28 10 27 28 9 29 30 9 29 30 13 31 32 13 31 32 14 33 34 14 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 169.6556 -67.9549 52.6053 -66.2085 56.181 176.7412 -164.0176 -45.4769 73.1368 71.5251 -169.9342 -51.3205 -146.3134 90.5708 -27.9884 88.5971 -34.5188 -153.078 72.9315 -168.1406 -50.507 -162.2116 -43.2837 74.3499 -159.8408 -40.9006 76.7703 74.8777 -166.1821 -48.5112 -178.6216 59.3325 -56.7864 56.9894 -65.0565 178.8246 -62.277 175.6771 59.5582 -177.6746 60.6652 -56.1084 -56.8486 -178.5088 64.7176 62.3954 -59.2648 -176.0384 -56.4603 -178.4475 65.4027 65.795 -56.1923 -172.342 -177.7075 60.3052 -55.8445 56.1517 -65.6078 178.1779 177.9693 56.2099 -60.0045 -65.6028 172.6378 56.4234 55.4645 177.5092 -66.1159 177.3384 -60.6169 55.758 -66.4136 55.6311 172.006 -55.3376 -177.3966 66.2274 66.4346 -55.6244 -172.0004 -177.3116 60.6294 -55.7466 179.1925 -56.1642 59.7427 60.2142 -175.1425 -59.2356 -56.2288 68.4145 -175.6787 -66.5758 52.3423 172.5304 175.0668 -66.0152 54.1729 58.366 177.2841 -62.5279 -68.5288 50.4976 170.5999 172.9386 -68.035 52.0673 56.4292 175.4556 -64.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8341 LenP2D= 26757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.74D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00239 0.00354 0.00374 0.00389 0.00446 0.00457 0.00462 0.00489 0.00570 0.00649 0.01615 0.01808 0.01833 0.01879 0.03634 0.03748 0.03849 0.03956 0.04129 0.04233 0.04350 0.04502 0.04764 0.04793 0.04824 0.05261 0.05330 0.05387 0.05433 0.05441 0.05488 0.05498 0.05510 0.05548 0.05598 0.05634 0.05973 0.06593 0.08025 0.08065 0.08136 0.08167 0.08183 0.08344 0.08633 0.08858 0.09242 0.09379 0.09439 0.12024 0.12099 0.12121 0.12609 0.12836 0.12927 0.13013 0.14082 0.15280 0.15899 0.15987 0.16002 0.16018 0.16044 0.16220 0.17499 0.18675 0.19519 0.19724 0.21179 0.21961 0.22828 0.22957 0.23382 0.26780 0.27141 0.27817 0.28198 0.28589 0.28623 0.29023 0.29480 0.29724 0.31471 0.31895 0.32204 0.32268 0.32287 0.32308 0.32345 0.32468 0.32570 0.32644 0.32852 0.32904 0.32916 0.32941 0.33024 0.33031 0.33064 0.33078 0.33092 0.33106 0.33194 0.33557 0.33746 0.33833 0.34050 0.34157 0.34282 0.34381 0.34897 0.37202 0.43715 RFO step: Lambda=-9.23084946D-08. 1 2 3 0.00153387 0.00000111 0.00000000 0.00000062 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.80289 2.79407 1.94839 2.80620 2.81118 2.81230 2.92339 2.94428 2.10055 2.92436 2.10148 2.08966 2.92667 2.09289 2.10094 2.92435 2.09273 2.09758 2.92415 2.09801 2.09306 2.09296 2.09771 2.91737 2.09015 2.11184 2.11924 2.08534 2.91175 2.08909 2.11712 2.91184 2.09014 2.11810 2.08836 2.08603 2.09068 2.08800 2.08608 2.09071 2.04427 1.94012 1.95028 1.97318 1.96230 1.97206 1.90751 2.00324 1.86202 1.92211 1.88362 1.88080 1.95385 1.89741 1.89952 1.90603 1.93746 1.86716 1.95164 1.91947 1.89059 1.92414 1.90760 1.86815 1.94810 1.91949 1.90386 1.92521 1.90318 1.86177 1.93920 1.90562 1.92340 1.90434 1.92745 1.86201 1.93709 1.92438 1.90576 1.92537 1.90451 1.86515 1.91819 1.89216 1.99148 1.89427 1.90730 1.85738 1.96026 1.94628 1.91228 1.90662 1.88128 1.85293 1.96839 1.88217 1.94460 1.89240 1.91559 1.85621 1.97430 1.87777 1.94316 1.89292 1.91540 1.85535 1.95145 1.92000 1.92948 1.88268 1.87925 1.89940 1.95349 1.92038 1.92882 1.88280 1.87753 1.89917 2.97786 -1.13634 0.94553 -1.03397 1.13502 -3.06629 -2.94144 -0.87360 1.19252 1.07514 -3.14020 -1.07407 -2.57083 1.56555 -0.48063 1.45365 -0.69316 -2.73934 1.31414 -2.88006 -0.84925 -2.71533 -0.62635 1.40446 -2.69760 -0.60731 1.41906 1.32630 -2.86660 -0.84022 -3.10984 1.06621 -0.96167 0.95754 -1.14960 3.10571 -1.09129 3.08476 1.05688 -3.12723 1.01215 -1.02406 -0.96598 -3.10979 1.13719 1.08459 -1.05922 -3.09542 -0.96682 -3.10957 1.13741 1.13531 -1.00744 -3.04364 -3.09338 1.04706 -0.98914 0.97757 -1.12363 3.11980 3.11872 1.01752 -1.02223 -1.11566 3.06632 1.02657 0.95954 3.09836 -1.14063 3.09902 -1.04535 0.99885 -1.14509 0.99372 3.03792 -0.96417 -3.10240 1.13674 1.13779 -1.00045 -3.04448 -3.10406 1.04089 -1.00315 -3.06032 -0.89137 1.11472 1.15633 -2.95791 -0.95182 -0.86242 1.30653 -2.97057 -1.06571 1.02575 3.12396 3.13441 -1.05732 1.04089 1.11359 -3.07814 -0.97993 -1.08004 1.01315 3.11090 3.12156 -1.06844 1.02931 1.10158 -3.08842 -0.99067 0.00004 -0.00001 0.00006 -0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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-0.00002 -0.00002 0.00010 0.00006 -0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00006 -0.00006 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00058 -0.00033 -0.00007 -0.00021 0.00023 0.00005 0.00015 -0.00019 -0.00013 0.00002 0.00004 0.00011 -0.00012 0.00004 0.00003 -0.00011 0.00008 0.00009 0.00003 0.00006 -0.00018 0.00006 -0.00007 0.00010 -0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00012 -0.00004 -0.00006 -0.00003 -0.00003 0.00002 0.00014 0.00004 -0.00002 -0.00013 0.00002 -0.00003 0.00012 0.00006 -0.00027 -0.00004 -0.00006 0.00014 0.00016 -0.00014 -0.00002 -0.00028 0.00020 0.00013 0.00013 -0.00019 -0.00001 -0.00015 0.00024 0.00004 0.00011 -0.00018 0.00002 -0.00002 0.00009 0.00003 0.00008 -0.00015 -0.00006 0.00002 0.00015 -0.00003 0.00008 -0.00016 -0.00006 0.00000 0.00012 -0.00003 0.00014 -0.00044 -0.00042 -0.00049 -0.00142 -0.00141 -0.00147 0.00009 -0.00010 -0.00010 0.00121 0.00101 0.00101 -0.00053 -0.00067 -0.00065 -0.00062 -0.00076 -0.00073 0.00034 0.00051 0.00055 0.00052 0.00069 0.00072 0.00092 0.00094 0.00104 0.00098 0.00099 0.00109 0.00006 0.00024 0.00010 0.00018 0.00036 0.00022 0.00001 0.00019 0.00005 -0.00016 -0.00030 -0.00035 -0.00008 -0.00022 -0.00027 0.00004 -0.00010 -0.00014 -0.00016 -0.00013 -0.00024 -0.00026 -0.00023 -0.00034 -0.00017 -0.00014 -0.00025 -0.00012 -0.00003 -0.00014 0.00002 0.00011 0.00000 0.00013 0.00022 0.00011 0.00007 0.00011 0.00016 0.00005 0.00009 0.00014 0.00018 0.00022 0.00027 0.00011 0.00009 -0.00004 -0.00001 -0.00002 -0.00016 0.00016 0.00014 0.00001 -0.00075 -0.00072 -0.00040 -0.00042 -0.00040 -0.00007 -0.00066 -0.00064 -0.00031 0.00071 0.00075 0.00083 0.00068 0.00073 0.00080 0.00041 0.00045 0.00052 0.00072 0.00073 0.00087 0.00075 0.00076 0.00090 0.00059 0.00060 0.00073 2.80309 2.79414 1.94857 2.80601 2.81110 2.81224 2.92334 2.94428 2.10054 2.92436 2.10153 2.08962 2.92665 2.09287 2.10104 2.92441 2.09270 2.09761 2.92416 2.09803 2.09302 2.09294 2.09773 2.91731 2.09008 2.11184 2.11925 2.08537 2.91174 2.08905 2.11713 2.91185 2.09009 2.11813 2.08838 2.08604 2.09070 2.08802 2.08608 2.09071 2.04368 1.93979 1.95021 1.97297 1.96252 1.97211 1.90767 2.00305 1.86189 1.92213 1.88366 1.88091 1.95373 1.89745 1.89955 1.90592 1.93753 1.86724 1.95167 1.91953 1.89041 1.92420 1.90753 1.86825 1.94807 1.91949 1.90380 1.92521 1.90317 1.86189 1.93917 1.90556 1.92337 1.90432 1.92747 1.86215 1.93713 1.92436 1.90563 1.92538 1.90448 1.86527 1.91825 1.89189 1.99144 1.89421 1.90744 1.85754 1.96012 1.94625 1.91200 1.90682 1.88141 1.85306 1.96820 1.88216 1.94445 1.89263 1.91563 1.85632 1.97412 1.87779 1.94314 1.89301 1.91543 1.85544 1.95130 1.91993 1.92950 1.88283 1.87923 1.89948 1.95333 1.92031 1.92882 1.88292 1.87750 1.89932 2.97742 -1.13676 0.94505 -1.03539 1.13361 -3.06777 -2.94135 -0.87370 1.19242 1.07635 -3.13919 -1.07307 -2.57136 1.56488 -0.48128 1.45303 -0.69392 -2.74008 1.31448 -2.87955 -0.84870 -2.71482 -0.62566 1.40519 -2.69668 -0.60637 1.42010 1.32727 -2.86560 -0.83913 -3.10978 1.06645 -0.96157 0.95771 -1.14924 3.10592 -1.09128 3.08495 1.05693 -3.12739 1.01184 -1.02440 -0.96606 -3.11001 1.13692 1.08463 -1.05932 -3.09557 -0.96698 -3.10971 1.13717 1.13505 -1.00768 -3.04398 -3.09355 1.04692 -0.98939 0.97745 -1.12366 3.11966 3.11874 1.01763 -1.02223 -1.11553 3.06655 1.02668 0.95962 3.09847 -1.14046 3.09907 -1.04526 0.99899 -1.14491 0.99394 3.03819 -0.96406 -3.10231 1.13670 1.13779 -1.00047 -3.04464 -3.10390 1.04103 -1.00314 -3.06106 -0.89209 1.11433 1.15591 -2.95831 -0.95189 -0.86308 1.30589 -2.97088 -1.06500 1.02650 3.12478 3.13510 -1.05659 1.04169 1.11400 -3.07769 -0.97940 -1.07931 1.01388 3.11177 3.12231 -1.06768 1.03021 1.10216 -3.08783 -0.98994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.005856 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.660024e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 26 10 11 12 4 5 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 27 28 29 30 13 31 32 14 33 34 35 36 37 38 39 40 1.4832 1.4786 1.031 1.485 1.4876 1.4882 1.547 1.558 1.1116 1.5475 1.1121 1.1058 1.5487 1.1075 1.1118 1.5475 1.1074 1.11 1.5474 1.1102 1.1076 1.1075 1.1101 1.5438 1.1061 1.1175 1.1215 1.1035 1.5408 1.1055 1.1203 1.5409 1.1061 1.1208 1.1051 1.1039 1.1063 1.1049 1.1039 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 9 10 10 11 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 1 10 10 27 2 2 2 9 9 29 2 2 2 13 13 31 2 2 2 14 14 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 26 26 11 12 12 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.1279 111.1607 111.7429 113.0548 112.4314 112.9907 109.2925 114.777 106.6861 110.1289 107.9235 107.7618 111.9473 108.7138 108.8344 109.2074 111.008 106.9802 111.821 109.9777 108.3231 110.2449 109.2972 107.0371 111.6181 109.9787 109.0834 110.3065 109.0444 106.6717 111.1082 109.1838 110.2029 109.1108 110.4347 106.6852 110.9868 110.2587 109.1918 110.3154 109.1203 106.8652 109.9041 108.4126 114.1035 108.5337 109.2804 106.4198 112.3149 111.5133 109.5654 109.2412 107.7894 106.165 112.7802 107.8405 111.4173 108.4263 109.7551 106.3532 113.1193 107.5884 111.3349 108.4562 109.7445 106.3039 111.8101 110.0077 110.5508 107.8695 107.6733 108.8277 111.9268 110.0294 110.5134 107.8764 107.5744 108.8146 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 26 26 26 3 3 3 26 26 26 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 4 5 15 10 27 28 10 27 28 9 29 30 9 29 30 13 31 32 13 31 32 14 33 34 14 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 29 30 2 29 30 2 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 170.6187 -65.1074 54.1751 -59.2421 65.0318 -175.6857 -168.5322 -50.0536 68.3266 61.6012 -179.9202 -61.5399 -147.2976 89.6994 -27.5383 83.2879 -39.7151 -156.9528 75.2948 -165.0154 -48.6584 -155.577 -35.8872 80.4698 -154.5612 -34.7963 81.3064 75.9911 -164.244 -48.1413 -178.1809 61.0891 -55.0999 54.8628 -65.8672 177.9438 -62.526 176.744 60.555 -179.1772 57.9918 -58.6742 -55.3468 -178.1777 65.1562 62.1423 -60.6886 -177.3547 -55.3949 -178.1654 65.1691 65.0482 -57.7223 -174.3878 -177.2375 59.992 -56.6735 56.0108 -64.3794 178.7516 178.6897 58.2995 -58.5695 -63.9225 175.6873 58.8183 54.9778 177.5227 -65.353 177.5608 -59.8942 57.23 -65.609 56.9359 174.0602 -55.2426 -177.7546 65.1307 65.1907 -57.3213 -174.436 -177.8496 59.6384 -57.4763 -175.3433 -51.0717 63.8689 66.2528 -169.4756 -54.5351 -49.4132 74.8584 -170.201 -61.0604 58.7709 178.9896 179.5886 -60.58 59.6386 63.8043 -176.3643 -56.1457 -61.8816 58.0491 178.2415 178.8522 -61.2171 58.9754 63.1157 -176.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 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3.398536 1.105499 2.538627 2.161741 2.730354 7.064746 8.467025 8.125291 7.099429 7.888348 10.419333 9.622709 9.097356 9.625327 11.006903 10.264233 6.075462 4.701888 4.755642 3.847719 3.603091 0.000000 5.078790 2.164552 6.477750 7.393928 7.307706 8.835377 8.761911 9.453838 4.185380 2.685848 1.120331 2.938006 2.190035 3.885274 6.582072 7.506356 7.116236 6.973898 7.423827 9.537091 8.959018 8.876186 9.421975 10.486773 9.622257 5.185396 4.498783 4.644091 2.850689 2.578133 1.781769 0.000000 3.926722 2.105447 5.000964 6.264901 4.998618 7.498783 6.477696 7.495133 2.819259 2.515251 3.397489 1.106057 4.615984 2.162582 5.387345 6.222575 6.585187 4.372802 4.904679 8.379262 7.820806 6.798689 6.770734 8.508699 7.512515 3.853473 3.527731 2.207810 2.507452 3.593028 3.613310 3.785558 0.000000 5.001411 2.164439 6.305437 7.418376 6.566605 8.793174 8.087274 8.978272 3.966020 2.933496 2.681961 1.120848 4.194442 2.190325 6.673962 7.317666 7.536560 6.048748 6.428878 9.588232 9.116174 8.401694 8.461719 10.030149 8.960562 4.837793 4.631928 3.738672 2.697008 3.738484 2.647472 2.729467 1.782056 0.000000 4.636591 2.821318 5.706800 6.609327 6.794284 7.848547 8.000884 8.663373 3.817052 2.913214 2.204703 4.270328 1.105110 5.012945 5.396394 7.085207 6.160867 6.509145 7.267389 8.579369 7.669638 7.824179 8.816800 9.568375 9.107351 5.205536 3.505875 4.618443 3.744450 2.174864 3.098186 2.576556 4.885867 4.671440 0.000000 5.483064 2.775708 6.432133 7.601239 7.222745 8.729434 8.396006 9.318695 4.290390 3.591678 2.180971 3.982902 1.103882 4.156305 6.027986 8.123403 7.343935 6.675653 7.763444 9.593143 8.488898 8.123799 9.069685 10.179674 9.815035 6.108503 3.813063 4.749509 4.544401 3.349391 2.500155 3.106078 4.738315 4.587454 1.785633 0.000000 6.237855 3.474430 7.383412 8.341753 8.354237 9.607503 9.613971 10.362970 5.254779 4.132689 2.189742 4.627172 1.106339 5.018922 7.103355 8.752321 7.914408 7.950445 8.769346 10.347994 9.439919 9.439216 10.358417 11.280416 10.773551 6.699243 5.013616 5.855649 4.805299 3.626922 2.503395 2.508824 5.525865 4.830318 1.785387 1.797443 0.000000 6.412849 2.835857 7.492929 8.849094 7.647516 10.055604 9.012447 10.165146 5.020284 4.276644 2.939428 2.206058 3.977422 1.104920 7.529187 9.007085 8.977543 6.851262 7.795374 10.990062 10.144983 9.060550 9.316229 11.112731 10.358692 6.598978 5.178821 4.684874 4.657761 4.924059 2.155838 3.663859 3.099748 2.573801 4.862572 3.822473 4.486444 0.000000 5.575755 2.777250 6.398045 7.866016 6.317977 8.907934 7.571138 8.845913 4.142959 3.969685 3.601402 2.181306 4.426141 1.103906 6.388864 8.095800 8.154669 5.401606 6.554168 9.911892 8.966905 7.574820 7.784103 9.727556 9.093511 5.869331 4.201827 3.553769 4.509480 4.786341 3.283665 4.490962 2.505490 3.106898 5.064405 4.024239 5.237482 1.785577 0.000000 6.338651 3.478058 7.314496 8.676253 7.144224 9.822569 8.497240 9.692627 5.057359 4.612771 4.147806 2.189317 5.372751 1.106355 7.539050 8.687210 9.002771 6.310220 7.109317 10.760911 10.054598 8.701514 8.620568 10.635786 9.748037 6.348374 5.444880 4.386064 4.744761 5.531326 3.636955 4.707411 2.499284 2.512282 6.073647 5.255159 6.036872 1.784120 1.797330 0.000000 1.3863246 0.2203080 0.2017106 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8307 LenP2D= 26576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -581.162843233068 -581.273846708049 -0.111003474980 -581.530563561400 -0.256716853351 -581.530807323953 -0.000243762553 -581.533475292565 -0.002667968612 -581.533521685802 -0.000046393237 -581.533532735324 -0.000011049522 -581.533560243007 -0.000027507683 -581.533560496202 -0.000000253194 -581.533560633415 -0.000000137214 -581.533560704102 -0.000000070687 -581.533560706602 -0.000000002500 -581.533560706659 -0.000000000057 -581.533560706668 -0.000000000009 -581.533560707 14 5.785468585663e+02 -3.226026644984e+03 1.127944301186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.68441026e-02 4.33609625e-02 -4.50806588e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002832290 -0.018517983 0.008589649 0.008148343 0.016566533 -0.008093969 0.003734591 0.013173101 -0.002793985 0.002766265 -0.002417366 0.008265443 0.003207473 -0.005406749 0.003313709 -0.006744714 0.005637616 0.002828850 -0.004607570 -0.006149517 -0.005265163 -0.006528688 -0.002779851 0.001120582 -0.001526834 0.013531748 0.006030039 0.000111209 -0.014657228 0.008860597 -0.001456210 -0.011107719 -0.002227149 -0.007386727 -0.007101442 0.005617704 0.000117775 -0.001765444 0.002585965 0.000170357 -0.003232050 -0.001250656 -0.000578408 0.004717923 -0.005233556 -0.000149735 -0.000117967 -0.004422272 0.001621040 -0.001446225 -0.000555806 0.001815779 -0.001449573 -0.000042233 -0.000684727 0.004430811 -0.001130511 -0.001346279 0.000860050 0.000599904 0.001220686 -0.001737417 0.000578226 0.000654318 -0.000054497 0.002036416 -0.000851125 -0.001221980 -0.000977879 -0.001500331 -0.000834042 0.000409233 0.000977811 0.001554440 -0.001629725 -0.002347175 0.005029999 -0.004387637 -0.000282007 0.005694451 -0.002123090 0.001556419 -0.001413515 -0.002995004 0.000848089 0.002028381 -0.005011875 -0.001703609 -0.004486092 -0.005536585 -0.004524183 0.002621088 0.001814210 -0.000090819 0.004331309 -0.001900860 0.002787421 0.000397403 0.003469053 0.001854227 0.004459266 -0.000039815 -0.002633989 0.004107995 0.002313945 0.000071490 -0.004180136 -0.001666445 0.006425016 0.002524786 0.004364351 0.005868251 0.000629186 0.000764701 -0.003902205 -0.001204705 0.001503499 0.002056484 -0.001014585 -0.007781861 0.018517983 0.004855484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.539195786047 -581.539210255570 -0.000014469523 -581.539210212428 0.000000043143 -581.539210317290 -0.000000104862 -581.539210319043 -0.000000001754 -581.539210319729 -0.000000000686 -581.539210319717 0.000000000012 -581.539210320 7 5.783211067137e+02 -3.212276171979e+03 1.121145693488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.976409 -13.966687 -9.914204 -9.911609 -9.910225 -9.906111 -9.904544 -9.885031 -9.883977 -9.883708 -9.880396 -9.880000 -9.876665 -9.874693 -0.827050 -0.808754 -0.733547 -0.678443 -0.674741 -0.658753 -0.644572 -0.608768 -0.551761 -0.548503 -0.534747 -0.525646 -0.497065 -0.488507 -0.432197 -0.424302 -0.414644 -0.396976 -0.392635 -0.388116 -0.379504 -0.376909 -0.364917 -0.364189 -0.340970 -0.335764 -0.330628 -0.322818 -0.322247 -0.314165 -0.303943 -0.298397 -0.297329 -0.290245 -0.289460 -0.279678 -0.279195 -0.268660 -0.259472 -0.251985 -0.156865 -0.149912 0.071655 0.087333 0.090180 0.095876 0.102505 0.107151 0.108416 0.115661 0.118182 0.124268 0.127268 0.131590 0.136577 0.143469 0.149402 0.154412 0.163528 0.168818 0.173841 0.175004 0.178468 0.183848 0.189810 0.191458 0.193718 0.195143 0.197766 0.200955 0.204013 0.207152 0.214163 0.217152 0.219721 0.223622 0.228292 0.233132 0.240197 0.248471 0.260669 0.265351 0.274962 0.283738 0.296686 0.298613 0.308609 0.311333 0.313392 0.319890 0.331696 0.340695 0.345246 0.356479 0.363332 0.366483 0.380147 0.386663 0.392872 0.408367 0.418298 0.420638 0.435441 0.442323 0.455244 0.461666 0.465056 0.481353 0.484115 0.497631 0.506571 0.516736 0.524202 0.529993 0.568434 0.616824 0.662148 0.700616 0.728702 0.734485 0.755178 0.800487 0.822707 0.838579 0.862675 0.893806 0.909237 0.913052 0.935338 0.944342 0.964036 0.968429 0.974393 0.987734 1.003142 1.012159 1.020833 1.048920 1.059721 1.063569 1.079192 1.096617 1.099170 1.106868 1.115548 1.119206 1.125309 1.142480 1.155677 1.166480 1.178822 1.193203 1.199778 1.214538 1.224472 1.258306 1.296862 1.329745 1.378720 1.399319 1.442138 1.453418 1.532782 1.651481 22.472198 22.514369 22.562095 22.564147 22.605360 22.612727 22.640401 22.653103 22.668177 22.673824 22.681761 22.696313 31.550820 31.562043 22.049760 22.048309 15.960029 15.959216 15.959290 15.957894 15.958377 15.958536 15.958732 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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 1.15934 0.83097 0.82734 0.79140 0.91192 1.00128 1.13497 0.10377 0.22733 0.31429 1.15940 0.83091 0.82820 0.76306 0.90741 1.15923 0.94032 0.06818 0.35565 0.09228 1.17440 0.81414 0.73109 0.54244 0.80547 0.87606 0.89344 -0.00579 0.06705 0.15111 1.17431 0.81418 0.72317 0.63045 0.86525 0.87684 0.91300 0.08457 0.15623 0.20208 1.17432 0.81421 0.72369 0.62226 0.87515 0.89836 0.87885 0.11061 0.16346 0.14990 1.17431 0.81426 0.72293 0.62361 0.87260 0.89633 0.88298 0.10963 0.14380 0.15040 1.17431 0.81425 0.72263 0.62913 0.85751 0.88199 0.91166 0.07020 0.14599 0.18373 1.17431 0.81428 0.72371 0.62252 0.89038 0.87586 0.88450 0.14583 0.11115 0.14208 1.17434 0.81421 0.73389 0.61541 0.81905 0.86624 0.93996 0.03000 0.12649 0.25805 1.17435 0.81414 0.73192 0.63893 0.82224 0.85955 0.94226 0.04584 0.14686 0.19961 1.17436 0.81426 0.73439 0.61249 0.83450 0.91597 0.86959 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-0.327100 -0.673100 -0.674971 0.200034 0.175794 0.220746 0.209434 0.175920 0.196325 0.191602 0.189861 0.195774 0.197321 0.186584 0.227140 0.220607 0.180231 0.174533 0.223197 0.201281 0.185170 0.205845 0.184687 0.212654 0.226042 0.203507 0.207527 0.227270 0.204196 0.00000 -4.73372282e-02 8.40112469e-02 -4.24416482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1203 0.2135 -1.0788 1.1063 -86.1328 -91.6921 -89.1771 1.6515 -0.6500 -1.7749 2.8678 -2.6914 -0.1764 1.6515 -0.6500 -1.7749 2.3639 1.9657 -5.8954 -9.2044 6.4090 -0.4957 -3.7925 -0.4594 -3.7723 4.0757 -6192.9351 -559.9265 -791.5102 140.8472 180.1017 134.4406 -160.9325 169.1672 -148.6407 -1152.3770 -1174.3570 -221.9491 -47.7434 62.8552 45.4955 0 -581.5392103 9.733E-9 2.027E-5 2.1321524,-2.0010064,-0.1311461,1.2278261,-0.4832221,-1.3195977 C01 [X(C12H26N2)] -0.0473372 0.0840112 -0.4244165 @ 0.000074709 0.000035816 0.000054805 -0.000021415 0.000029264 -0.000008592 -0.000070683 -0.000039366 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-0.000007111 0.000014703 -0.000015433 -0.000002355 -0.000010159 -0.000010428 0.000010698 -0.000003798 0.000005475 -0.000000622 0.000011250 0.000011800 0.000014797 -0.000004971 -0.000002325 0.000013730 -0.000005129 0.000009323 -0.000005341 -0.000015237 0.000005294 0.000010951 -0.000002597 0.000006711 0.000010355 -0.000006009 -0.000013322 0.000008990 -0.000002124 0.000004461 0.000014683 -0.000005683 172.1418 AuxInfo=1/0/N:13,14,11,12,8,6,7,4,5,9,10,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/rA:40NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s9;s2;s2;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000295962 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,8,6,7,4,5,9,10,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/rA:40NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s9;s2;s2;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32300.inp" -scrdir="/scratch/" chk=000295962-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 000295962 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000217 0.000063 0.079880 0.027401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.044236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.2701497378 192 440 192 56 56 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 40 40 40 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,8,6,7,4,5,9,10,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/rA:40NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s9;s2;s2;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800596 0.000000 1.483229 5.033537 0.000000 2.471708 6.253140 1.546992 0.000000 2.562116 5.580924 1.558044 2.545507 0.000000 3.857108 7.563692 2.564658 1.547505 2.977776 0.000000 3.917215 7.015542 2.572919 2.984971 1.548728 2.550383 0.000000 4.388277 7.933098 3.008552 2.560094 2.553251 1.547500 1.547395 0.000000 1.478561 2.515833 2.527067 3.843954 3.172364 5.078837 4.589885 5.427186 0.000000 2.474609 1.484978 3.845828 4.905192 4.625011 6.298976 6.082400 6.798827 1.543806 0.000000 4.909651 1.487610 6.196788 7.287283 6.931244 8.640623 8.339643 9.174472 3.774338 2.479585 0.000000 4.465008 1.488206 5.652133 6.908155 5.853052 8.197340 7.328621 8.333074 3.230665 2.471123 2.481358 0.000000 5.240326 2.522339 6.360177 7.399053 7.276698 8.649281 8.540418 9.335473 4.186465 3.163219 1.540834 3.813680 0.000000 5.697048 2.527817 6.711564 8.092197 6.724437 9.261652 8.090686 9.266191 4.326435 3.805308 3.177379 1.540878 4.308146 0.000000 2.093397 5.103929 1.111562 2.164981 2.172491 2.804718 2.807164 3.372814 2.712672 4.056016 6.174393 5.908014 6.088159 6.829644 0.000000 2.715494 6.456634 2.175720 1.112053 2.818309 2.182602 3.395996 2.839991 4.154306 5.068898 7.517809 6.938970 7.823976 8.206435 3.081577 0.000000 2.666452 6.244506 2.172672 1.105801 3.499978 2.201026 3.987988 3.524576 4.024172 4.842790 7.089781 7.081816 7.055443 8.327228 2.484036 1.782613 0.000000 2.820386 5.055392 2.198447 3.508611 1.107512 3.988144 2.193672 3.515547 2.872038 4.359839 6.464811 5.224636 6.849048 5.907914 2.510613 3.824860 4.343128 0.000000 2.801110 5.791251 2.180055 2.808690 1.111768 3.374591 2.184629 2.823278 3.523835 4.793545 7.167176 5.858496 7.709273 6.820133 3.084470 2.624028 3.811194 1.784413 0.000000 4.656054 8.423361 3.521040 2.189115 3.982176 1.107424 3.513488 2.193313 5.983292 7.086583 9.437107 9.070479 9.436531 10.208551 3.813532 2.504140 2.543091 5.034733 4.197872 0.000000 4.175960 7.666635 2.843983 2.179461 3.393962 1.109993 2.829660 2.178951 5.229305 6.479752 8.676492 8.434474 8.500079 9.410774 2.629582 3.094706 2.509511 4.229267 4.062904 1.778700 0.000000 4.226811 7.096074 2.844895 3.391361 2.182008 2.827170 1.110222 2.179891 4.727991 6.253287 8.356831 7.549696 8.377129 8.203970 2.624627 4.073479 4.215317 2.511839 3.097997 3.838340 2.653571 0.000000 4.743070 7.570205 3.532814 3.993357 2.193200 3.514791 1.107600 2.194991 5.266036 6.756988 8.963197 7.696859 9.265638 8.336411 3.816408 4.227458 5.038839 2.527942 2.517102 4.361151 3.839470 1.779182 0.000000 5.439301 8.932022 4.013054 3.520197 3.516211 2.192795 2.193428 1.107548 6.427696 7.833038 10.168423 9.346886 10.255299 10.212981 4.195293 3.849838 4.368019 4.361055 3.836578 2.537007 2.499930 2.504309 2.538169 0.000000 4.594353 8.160456 3.419345 2.841455 2.829776 2.180917 2.179894 1.110061 5.709609 6.989001 9.432205 8.418024 9.749241 9.416690 4.059707 2.669930 3.854001 3.835698 2.645781 2.504806 3.092243 3.092554 2.507224 1.781088 0.000000 1.031044 4.074315 2.089763 2.687185 2.840655 4.140490 4.246111 4.569274 2.092522 2.719437 5.185222 4.490483 5.746633 5.837130 2.971331 2.489025 2.963311 3.205739 2.659573 4.805789 4.687615 4.778764 4.963907 5.668486 4.523847 0.000000 2.107746 2.806146 2.708529 4.083375 3.430374 5.130201 4.622840 5.542112 1.106057 2.166154 3.897421 3.762548 3.927921 4.594981 2.422374 4.648525 4.178781 3.034119 4.070194 6.091466 5.042977 4.495632 5.352346 6.441214 6.023318 2.985303 0.000000 2.187378 2.692239 2.933811 4.357018 2.999631 5.458026 4.448458 5.493401 1.117537 2.184390 4.142390 2.900272 4.774185 3.815329 3.227228 4.554029 4.768066 2.404233 3.234050 6.417490 5.681508 4.669462 4.909285 6.475685 5.697025 2.528763 1.780745 0.000000 2.654176 2.164307 4.117389 4.974489 4.821308 6.452526 6.336523 6.920360 2.186798 1.121453 3.015227 2.616217 3.965872 4.132689 4.587464 4.890952 4.945304 4.688936 4.734141 7.142828 6.807993 6.686668 6.965467 8.002407 6.935562 2.454355 3.087751 2.619079 0.000000 2.726734 2.126134 4.049835 4.909561 5.122339 6.313799 6.479391 7.044824 2.154543 1.103516 2.523919 3.387302 2.749790 4.639392 4.108570 5.178356 4.602461 4.995044 5.390361 7.023477 6.395567 6.558212 7.277990 8.049935 7.311999 3.101475 2.430912 3.076287 1.778898 0.000000 5.834867 2.107793 7.089685 8.257888 7.676846 9.586129 9.087040 10.020680 4.594726 3.398537 1.105499 2.538626 2.161742 2.730354 7.064747 8.467026 8.125292 7.099429 7.888348 10.419334 9.622709 9.097355 9.625326 11.006903 10.264233 6.075462 4.701889 4.755642 3.847719 3.603091 0.000000 5.078789 2.164551 6.477750 7.393928 7.307706 8.835377 8.761911 9.453838 4.185380 2.685848 1.120331 2.938007 2.190035 3.885274 6.582073 7.506356 7.116236 6.973898 7.423827 9.537091 8.959018 8.876185 9.421974 10.486773 9.622257 5.185396 4.498783 4.644091 2.850689 2.578133 1.781770 0.000000 3.926722 2.105447 5.000965 6.264902 4.998619 7.498783 6.477697 7.495134 2.819260 2.515251 3.397489 1.106057 4.615985 2.162582 5.387346 6.222576 6.585188 4.372803 4.904679 8.379263 7.820807 6.798690 6.770734 8.508700 7.512515 3.853473 3.527732 2.207811 2.507452 3.593028 3.613310 3.785558 0.000000 5.001411 2.164438 6.305437 7.418376 6.566606 8.793175 8.087274 8.978272 3.966020 2.933496 2.681960 1.120849 4.194442 2.190325 6.673963 7.317666 7.536560 6.048748 6.428878 9.588232 9.116175 8.401694 8.461718 10.030149 8.960562 4.837793 4.631928 3.738672 2.697008 3.738483 2.647472 2.729467 1.782056 0.000000 4.636591 2.821318 5.706800 6.609327 6.794284 7.848547 8.000885 8.663374 3.817052 2.913214 2.204703 4.270328 1.105111 5.012944 5.396395 7.085207 6.160868 6.509145 7.267390 8.579370 7.669638 7.824179 8.816800 9.568376 9.107352 5.205536 3.505876 4.618443 3.744450 2.174864 3.098186 2.576555 4.885867 4.671440 0.000000 5.483064 2.775708 6.432133 7.601240 7.222746 8.729435 8.396007 9.318696 4.290390 3.591678 2.180971 3.982902 1.103881 4.156305 6.027986 8.123404 7.343935 6.675653 7.763444 9.593143 8.488899 8.123798 9.069685 10.179674 9.815035 6.108502 3.813064 4.749509 4.544401 3.349391 2.500155 3.106077 4.738315 4.587453 1.785633 0.000000 6.237855 3.474430 7.383412 8.341753 8.354238 9.607503 9.613971 10.362970 5.254778 4.132689 2.189742 4.627172 1.106338 5.018922 7.103355 8.752322 7.914408 7.950445 8.769346 10.347994 9.439920 9.439215 10.358417 11.280416 10.773551 6.699243 5.013616 5.855649 4.805299 3.626922 2.503395 2.508824 5.525865 4.830318 1.785387 1.797443 0.000000 6.412849 2.835858 7.492929 8.849095 7.647517 10.055604 9.012447 10.165147 5.020284 4.276644 2.939428 2.206058 3.977422 1.104920 7.529188 9.007086 8.977544 6.851262 7.795374 10.990062 10.144984 9.060550 9.316229 11.112732 10.358692 6.598978 5.178822 4.684875 4.657760 4.924059 2.155837 3.663859 3.099748 2.573801 4.862571 3.822472 4.486444 0.000000 5.575754 2.777250 6.398046 7.866016 6.317977 8.907934 7.571138 8.845913 4.142959 3.969685 3.601401 2.181306 4.426140 1.103906 6.388864 8.095800 8.154669 5.401606 6.554168 9.911892 8.966905 7.574819 7.784103 9.727557 9.093511 5.869331 4.201827 3.553769 4.509479 4.786341 3.283664 4.490962 2.505489 3.106897 5.064404 4.024239 5.237481 1.785577 0.000000 6.338651 3.478058 7.314496 8.676253 7.144224 9.822569 8.497240 9.692627 5.057359 4.612772 4.147807 2.189317 5.372752 1.106355 7.539050 8.687210 9.002772 6.310220 7.109317 10.760911 10.054598 8.701514 8.620567 10.635787 9.748036 6.348373 5.444880 4.386064 4.744761 5.531326 3.636955 4.707411 2.499284 2.512282 6.073647 5.255159 6.036872 1.784120 1.797330 0.000000 C12H26N2 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,8,6,7,4,5,9,10,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/rA:40NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s9;s2;s2;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3863246 0.2203080 0.2017106 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= 9316 NPrTT= 45522 LenC2= 8307 LenP2D= 26576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -581.179593734805 -581.287019177505 -0.107425442700 -581.536139985578 -0.249120808073 -581.536223858351 -0.000083872774 -581.538887106489 -0.002663248138 -581.538993706043 -0.000106599554 -581.539003842990 -0.000010136946 -581.539176735744 -0.000172892755 -581.539177018086 -0.000000282341 -581.539177158724 -0.000000140638 -581.539177236884 -0.000000078160 -581.539177238737 -0.000000001854 -581.539177238835 -0.000000000098 -581.539177238838 -0.000000000003 -581.539177239 14 5.783213276552e+02 -3.212276557442e+03 1.121145902810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 939524096 MDV= 767739587 LenX= 767739587 LenY= 767702282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258624. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 1.26D+02 1.82D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 6.76D+00 3.34D-01. 120 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 2.14D-02 1.07D-02. 120 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 3.11D-06 1.34D-04. 43 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 7.26D-11 7.32D-07. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 2.37D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 526 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.020 -1.093 138.387 -0.170 0.431 121.675 227.196 -1.387 213.941 -1.027 -1.387 211.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2162.100S 2018-04-18T01:14:04.000+02:00 -13.97637 -13.96668 -9.91421 -9.91160 -9.91021 -9.90612 -9.90455 -9.88503 -9.88398 -9.88371 -9.88040 -9.88000 -9.87666 -9.87468 -0.82704 -0.80875 -0.73355 -0.67844 -0.67474 -0.65876 -0.64457 -0.60877 -0.55176 -0.54850 -0.53475 -0.52565 -0.49706 -0.48851 -0.43220 -0.42430 -0.41464 -0.39697 -0.39264 -0.38811 -0.37951 -0.37691 -0.36492 -0.36418 -0.34097 -0.33576 -0.33062 -0.32282 -0.32225 -0.31416 -0.30394 -0.29839 -0.29733 -0.29025 -0.28946 -0.27968 -0.27919 -0.26866 -0.25947 -0.25199 -0.15686 -0.14989 0.07166 0.08733 0.09019 0.09587 0.10251 0.10715 0.10842 0.11566 0.11819 0.12428 0.12728 0.13159 0.13657 0.14347 0.14941 0.15441 0.16353 0.16882 0.17385 0.17501 0.17847 0.18385 0.18982 0.19146 0.19373 0.19515 0.19778 0.20096 0.20401 0.20716 0.21417 0.21716 0.21972 0.22363 0.22830 0.23313 0.24020 0.24846 0.26067 0.26535 0.27497 0.28375 0.29669 0.29862 0.30864 0.31134 0.31340 0.31990 0.33171 0.34072 0.34525 0.35650 0.36334 0.36649 0.38015 0.38667 0.39289 0.40837 0.41831 0.42065 0.43543 0.44232 0.45525 0.46166 0.46506 0.48137 0.48412 0.49765 0.50658 0.51673 0.52420 0.53000 0.56843 0.61682 0.66216 0.70061 0.72871 0.73449 0.75520 0.80052 0.82272 0.83860 0.86267 0.89381 0.90922 0.91307 0.93534 0.94435 0.96403 0.96843 0.97441 0.98775 1.00314 1.01215 1.02084 1.04892 1.05972 1.06357 1.07919 1.09661 1.09917 1.10687 1.11555 1.11920 1.12532 1.14248 1.15568 1.16648 1.17883 1.19321 1.19978 1.21453 1.22448 1.25830 1.29686 1.32974 1.37872 1.39932 1.44215 1.45340 1.53279 1.65149 22.47219 22.51438 22.56210 22.56415 22.60536 22.61272 22.64041 22.65311 22.66817 22.67382 22.68175 22.69631 31.55085 31.56205 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302717 -0.104537 -0.049547 -0.440110 -0.410632 -0.390769 -0.391305 -0.384791 -0.377488 -0.375935 -0.320563 -0.327000 -0.672942 -0.674883 0.200085 0.175816 0.220760 0.209386 0.175910 0.196331 0.191607 0.189865 0.195781 0.197325 0.186615 0.227154 0.220586 0.180233 0.174607 0.223241 0.201286 0.185146 0.205824 0.184660 0.212627 0.225988 0.203490 0.207495 0.227242 0.204159 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 N N C C C C C C C C C C C C -0.075563 -0.104537 0.150539 -0.043535 -0.025337 -0.002830 -0.005659 -0.000850 0.023331 0.021913 0.065869 0.063484 -0.030838 -0.035987 0.00000 2.33538247e-02 3.07634069e-01 -3.06921078e-01 1.75020357e+02 -1.09328558e+00 1.38387356e+02 -1.69648086e-01 4.31063157e-01 1.21674756e+02 -15.3406 -11.8431 -0.0007 -0.0006 -0.0004 6.1214 28.8347 33.6649 46.9440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9171 30.4659 46.8533 72.4365 78.2373 88.1443 117.6749 153.6258 178.7252 184.9777 216.2586 230.6234 255.2339 286.5556 308.0688 321.0277 358.4436 406.4739 428.3677 440.9425 448.1355 484.4770 488.8005 562.1015 642.6145 745.8672 780.0605 787.7127 793.5709 794.5904 804.6710 840.8296 878.0667 891.6289 912.2389 917.8535 958.5439 987.9102 1029.6477 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