Gaussian 09 GINC-KIMIK2066 CBGUSER 000062344 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.20199999999988 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,1,2,3/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25752.inp" -scrdir="/scratch/" chk=000062344.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000062344 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 17 18 10 19 20 6 8 13 7 8 14 11 12 21 11 15 12 16 22 23 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3471 1.3472 1.4104 1.4494 1.4494 1.4103 1.4495 1.4494 1.4051 1.3986 1.4057 1.4051 1.3985 1.4058 1.3924 1.3924 1.0893 1.3971 1.3889 1.397 1.389 1.0876 1.0887 1.3916 1.0879 1.3917 1.0878 1.0851 1.0859 1.0957 1.0958 1.0957 1.0958 1.0958 1.0958 1.0959 1.096 1.0951 1.0959 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 21 21 11 15 15 12 16 16 9 22 22 10 23 23 15 24 24 16 25 25 13 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0853 120.4172 120.4234 119.1564 120.4239 120.4219 119.151 117.7685 120.4474 121.784 117.7749 120.4421 121.783 121.8997 120.0539 118.0463 121.8936 120.0544 118.052 120.5779 119.7114 119.7107 119.9489 120.0882 119.9629 119.9724 120.0637 119.9639 121.6511 116.8634 121.4854 121.6547 117.873 120.4677 120.3792 120.5645 119.0564 120.3796 120.5874 119.0328 119.513 123.065 117.422 119.5077 122.1221 118.3661 111.1891 111.6901 111.1735 106.4633 109.5881 106.5225 111.2033 111.2134 111.6574 109.6685 106.4299 106.4495 111.1126 111.4943 110.7608 106.6683 107.4985 109.1364 111.4988 110.7534 111.1216 109.1575 106.6749 107.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 24 24 5 5 25 25 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 16 4 11 5 12 11 15 11 15 28 29 30 28 29 30 31 32 33 31 32 33 12 16 12 16 34 35 36 34 35 36 37 38 39 37 38 39 1 11 1 11 5 21 5 21 15 24 15 24 1 12 1 12 4 21 4 21 16 25 16 25 9 22 9 22 10 23 10 23 6 22 6 22 13 26 13 26 7 23 7 23 14 27 14 27 9 26 9 26 10 27 10 27 0.0018 179.9972 0.0019 179.9973 179.9995 0.0003 -0.6415 179.3593 -60.9522 -179.7225 61.4428 119.6808 0.9105 -117.9243 61.5562 -60.9801 -179.7276 -119.0768 118.3868 -0.3607 149.9839 -29.9946 -30.6679 149.3536 -160.8907 -42.0416 79.6984 19.7528 138.6019 -99.6581 -41.6351 80.1299 -160.5014 137.7214 -100.5137 18.855 -0.0083 179.9962 179.9918 -0.0037 0.0113 -179.9958 -179.9888 0.0041 -0.0006 -179.9966 179.9994 0.0034 0.0011 -179.9943 179.9997 0.0043 -0.0079 179.9992 179.9936 0.0006 -0.0035 -179.8467 179.995 0.1519 -179.9845 0.02 0.0111 -179.9845 -179.9958 0.7774 -0.0003 -179.227 179.9867 -0.018 -0.0141 179.9812 -179.9914 -0.0163 0.0093 179.9845 -179.9831 -0.7761 -0.0046 179.2024 179.9839 -0.7639 0.0054 179.2576 -0.0022 -179.9787 179.9939 0.0174 -0.0014 -179.2817 179.8442 0.5639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10565 LenP2D= 33842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00540 0.01038 0.01039 0.01062 0.01168 0.01554 0.01774 0.01978 0.02012 0.02057 0.02060 0.02071 0.02082 0.02107 0.02108 0.02112 0.02128 0.02133 0.02147 0.02155 0.02164 0.02187 0.02201 0.02210 0.02221 0.02305 0.02520 0.07092 0.07178 0.07251 0.07299 0.07361 0.07506 0.07522 0.07554 0.14625 0.15795 0.15954 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16019 0.16077 0.16136 0.16285 0.16500 0.22283 0.22424 0.22553 0.23467 0.23575 0.23815 0.24459 0.24857 0.24951 0.24997 0.25001 0.25032 0.25483 0.29619 0.31539 0.33980 0.34141 0.34146 0.34151 0.34154 0.34162 0.34163 0.34169 0.34183 0.34239 0.34381 0.34624 0.34886 0.35024 0.35061 0.35085 0.35134 0.35371 0.35633 0.38106 0.38326 0.38343 0.38675 0.39753 0.40982 0.41465 0.41920 0.42691 0.43934 0.44747 0.44944 0.45213 0.45556 0.45789 0.46214 0.46973 0.47124 0.49093 0.51015 0.53870 0.54789 RFO step: Lambda=-1.61712469D-07. 1 2 3 0.00128559 0.00000172 0.00000000 0.00000187 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.60003 2.60003 2.64447 2.77513 2.77325 2.64484 2.77500 2.77314 2.76623 2.67131 2.71387 2.76622 2.67138 2.71384 2.70217 2.70221 2.07523 2.66841 2.74807 2.66836 2.74804 2.06381 2.06378 2.62129 2.07405 2.62129 2.07404 2.06662 2.06657 2.09582 2.08155 2.09583 2.09597 2.09614 2.08148 2.08164 2.09595 2.09568 2.09566 2.09642 2.08154 2.06386 2.11110 2.08205 2.09003 2.11113 2.08211 2.08984 2.06272 2.06333 2.15713 2.06271 2.06345 2.15702 2.13993 2.06311 2.08014 2.13994 2.06318 2.08007 2.09720 2.09301 2.09298 2.12448 2.09151 2.06719 2.12437 2.09150 2.06731 2.12361 2.02613 2.13345 2.12355 2.02633 2.13331 2.12145 2.07349 2.08825 2.12138 2.07343 2.08837 2.11066 2.09227 2.08026 2.11061 2.09223 2.08035 1.95612 1.90526 1.95628 1.87906 1.88519 1.87882 1.94631 1.94770 1.91383 1.87823 1.88789 1.88785 1.90530 1.95687 1.95557 1.87938 1.87832 1.88529 1.94563 1.94836 1.91375 1.87836 1.88779 1.88792 0.00026 -3.14115 -0.00010 -3.14108 -3.13998 0.00215 0.00279 -3.13827 -1.06011 -3.14021 1.06307 2.08030 0.00019 -2.07971 1.04415 -1.05704 3.13472 -2.09628 2.08572 -0.00571 3.13023 -0.01296 0.00382 -3.13937 3.14118 -1.06101 1.06233 -0.01565 2.06534 -2.09451 -1.04480 1.05654 -3.13477 2.11178 -2.07006 0.02181 -0.00049 3.14092 3.14104 -0.00074 0.00054 -3.14110 -3.14098 0.00056 0.00046 -3.14134 -3.14120 0.00019 0.00016 3.14113 -3.14125 -0.00028 -0.00039 3.14125 3.14101 -0.00054 0.00009 -3.14117 -3.14131 0.00062 3.14137 -0.00072 -0.00005 3.14105 -3.14137 0.00021 0.00082 -3.14079 -3.13998 0.00214 0.00108 -3.13998 3.13970 -0.00154 -0.00137 3.14058 3.13888 -0.00270 -0.00113 3.14047 -3.13911 0.00198 0.00093 -3.14116 0.00060 -3.14135 -3.14079 0.00045 -0.00043 -3.14152 3.14083 -0.00026 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00017 0.00005 0.00007 -0.00007 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00009 0.00005 0.00000 -0.00044 0.00012 0.00002 0.00008 -0.00008 -0.00005 0.00011 -0.00009 -0.00007 -0.00009 -0.00008 0.00003 -0.00002 0.00007 0.00000 0.00005 0.00001 0.00000 -0.00006 0.00002 -0.00005 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00005 -0.00007 -0.00012 0.00001 -0.00007 0.00005 -0.00012 0.00004 0.00001 0.00004 -0.00006 0.00021 0.00006 -0.00025 -0.00005 -0.00009 0.00013 -0.00002 -0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00008 -0.00004 -0.00004 0.00007 0.00000 -0.00007 0.00001 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0.00009 0.00012 0.00001 -0.00084 -0.00021 -0.00106 0.00016 0.00018 0.00038 0.00040 -0.00001 -0.00004 -0.00001 -0.00004 -0.00019 -0.00021 0.00007 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00012 -0.00017 0.00003 -0.00001 -0.00014 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00014 -0.00012 0.00011 -0.00015 0.00004 0.00001 0.00009 -0.00006 -0.00002 -0.00011 0.00011 0.00003 0.00003 0.00005 -0.00008 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00007 -0.00005 0.00002 0.00002 -0.00007 0.00005 0.00002 0.00019 -0.00009 -0.00010 -0.00002 -0.00004 0.00006 0.00003 -0.00010 0.00008 -0.00005 0.00005 0.00000 -0.00004 0.00013 -0.00008 -0.00002 0.00004 -0.00002 0.00007 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00001 0.00011 -0.00002 0.00000 -0.00019 -0.00003 -0.00018 0.00013 0.00027 0.00003 -0.00001 -0.00022 -0.00003 0.00005 0.00006 0.00017 0.00004 -0.00019 0.00007 -0.00046 0.00014 0.00023 -0.00026 -0.00017 -0.00032 -0.00026 -0.00023 0.00009 0.00015 0.00018 0.00018 0.00010 0.00013 -0.00022 -0.00030 -0.00027 0.00080 0.00150 -0.00096 -0.00026 -0.00142 -0.00141 -0.00152 0.00035 0.00037 0.00025 0.00018 0.00008 0.00013 -0.00156 -0.00166 -0.00161 0.00000 0.00023 0.00002 0.00026 -0.00015 0.00013 -0.00018 0.00010 -0.00018 -0.00015 -0.00015 -0.00012 -0.00023 0.00031 -0.00017 0.00038 0.00026 -0.00002 0.00020 -0.00008 -0.00030 -0.00036 -0.00023 -0.00029 0.00006 0.00016 -0.00017 -0.00007 0.00043 0.00040 -0.00009 -0.00011 0.00007 -0.00004 -0.00002 -0.00012 0.00002 0.00004 0.00011 0.00013 0.00040 0.00043 -0.00028 -0.00025 -0.00031 0.00006 0.00037 0.00073 -0.00001 -0.00003 -0.00004 -0.00005 -0.00007 -0.00044 -0.00001 -0.00038 -0.00001 -0.00008 -0.00010 0.00005 0.00005 -0.00047 0.00011 0.00014 -0.00009 -0.00005 -0.00006 -0.00003 -0.00011 -0.00005 -0.00011 -0.00011 0.00001 -0.00007 0.00005 -0.00003 0.00006 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00010 0.00002 -0.00011 0.00004 -0.00010 -0.00008 0.00005 0.00010 -0.00002 -0.00008 0.00010 0.00016 -0.00022 -0.00002 -0.00004 0.00005 0.00001 -0.00008 0.00007 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00019 -0.00010 -0.00009 0.00005 -0.00012 0.00007 0.00007 -0.00020 0.00013 0.00004 -0.00004 0.00000 0.00008 -0.00004 -0.00004 -0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00005 -0.00001 0.00007 0.00004 -0.00005 -0.00005 0.00004 0.00003 0.00001 0.00002 0.00002 0.00007 -0.00018 -0.00028 0.00041 -0.00002 0.00010 -0.00010 0.00011 -0.00007 -0.00023 0.00018 0.00000 -0.00020 -0.00004 -0.00056 0.00037 0.00048 -0.00042 -0.00032 -0.00058 -0.00055 -0.00056 0.00022 0.00025 0.00023 0.00039 0.00042 0.00040 -0.00039 -0.00037 -0.00039 0.00284 0.00377 -0.00104 -0.00012 -0.00275 -0.00305 -0.00316 0.00116 0.00085 0.00075 0.00197 0.00188 0.00212 -0.00187 -0.00196 -0.00172 0.00010 0.00030 0.00010 0.00030 -0.00015 0.00004 -0.00015 0.00004 -0.00023 -0.00021 -0.00023 -0.00021 -0.00001 0.00051 0.00019 0.00070 0.00011 -0.00008 -0.00010 -0.00029 -0.00047 -0.00078 -0.00026 -0.00057 0.00006 0.00014 -0.00013 -0.00005 0.00027 0.00104 -0.00022 0.00054 -0.00002 -0.00010 -0.00012 -0.00020 0.00010 0.00015 0.00020 0.00025 0.00041 -0.00040 -0.00050 -0.00131 -0.00014 0.00024 0.00075 0.00113 -0.00002 -0.00007 -0.00004 -0.00009 -0.00026 -0.00064 0.00005 -0.00032 2.60002 2.59995 2.64437 2.77518 2.77329 2.64438 2.77511 2.77328 2.76615 2.67127 2.71381 2.76619 2.67128 2.71378 2.70205 2.70210 2.07524 2.66833 2.74813 2.66834 2.74810 2.06384 2.06381 2.62125 2.07405 2.62125 2.07405 2.06659 2.06659 2.09577 2.08150 2.09578 2.09593 2.09611 2.08143 2.08153 2.09597 2.09557 2.09569 2.09632 2.08145 2.06391 2.11120 2.08203 2.08995 2.11124 2.08227 2.08962 2.06271 2.06329 2.15719 2.06271 2.06337 2.15710 2.13991 2.06310 2.08018 2.13989 2.06318 2.08011 2.09723 2.09299 2.09296 2.12449 2.09156 2.06714 2.12456 2.09140 2.06722 2.12365 2.02601 2.13352 2.12362 2.02612 2.13344 2.12148 2.07345 2.08825 2.12146 2.07339 2.08833 2.11063 2.09222 2.08033 2.11059 2.09223 2.08037 1.95607 1.90527 1.95623 1.87906 1.88526 1.87885 1.94626 1.94765 1.91387 1.87826 1.88789 1.88787 1.90531 1.95693 1.95539 1.87909 1.87872 1.88527 1.94573 1.94827 1.91386 1.87829 1.88756 1.88810 0.00026 -3.14135 -0.00014 3.14155 -3.13961 0.00262 0.00237 -3.13858 -1.06069 -3.14076 1.06251 2.08051 0.00044 -2.07947 1.04454 -1.05663 3.13512 -2.09667 2.08535 -0.00609 3.13308 -0.00919 0.00277 -3.13949 3.13843 -1.06406 1.05917 -0.01450 2.06619 -2.09376 -1.04283 1.05843 -3.13265 2.10991 -2.07202 0.02009 -0.00039 3.14122 3.14114 -0.00043 0.00039 -3.14106 -3.14113 0.00060 0.00023 -3.14154 -3.14143 -0.00002 0.00015 -3.14155 -3.14106 0.00043 -0.00028 3.14117 3.14091 -0.00082 -0.00037 3.14124 -3.14156 0.00005 3.14144 -0.00058 -0.00018 3.14099 -3.14109 0.00125 0.00060 -3.14024 -3.14000 0.00204 0.00096 -3.14018 3.13980 -0.00139 -0.00117 3.14082 3.13930 -0.00309 -0.00163 3.13916 -3.13926 0.00221 0.00168 -3.14003 0.00058 -3.14141 -3.14083 0.00036 -0.00069 3.14103 3.14089 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000019 0.007640 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 17 18 10 19 20 6 8 13 7 8 14 11 12 21 11 15 12 16 22 23 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3759 1.3759 1.3994 1.4685 1.4675 1.3996 1.4685 1.4675 1.4638 1.4136 1.4361 1.4638 1.4136 1.4361 1.4299 1.4299 1.0982 1.4121 1.4542 1.412 1.4542 1.0921 1.0921 1.3871 1.0975 1.3871 1.0975 1.0936 1.0936 1.1091 1.1015 1.1091 1.1091 1.1092 1.1015 1.1016 1.1091 1.109 1.109 1.1094 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 17 10 10 19 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 11 3 3 12 6 6 9 7 7 10 4 4 15 5 5 16 9 9 13 10 10 14 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 17 18 18 19 20 20 8 13 13 8 14 14 4 11 11 5 12 12 5 21 21 11 15 15 12 16 16 9 22 22 10 23 23 15 24 24 16 25 25 13 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.2507 120.9573 119.2927 119.7499 120.959 119.296 119.7393 118.1854 118.2199 123.5947 118.1845 118.2271 123.5884 122.6092 118.2074 119.1834 122.6095 118.2113 119.1791 120.1607 119.9205 119.9189 121.7237 119.835 118.4414 121.7176 119.8342 118.4482 121.6736 116.0886 122.2378 121.6704 116.0999 122.2297 121.55 118.8022 119.6479 121.5463 118.7987 119.655 120.9316 119.8782 119.1902 120.9289 119.8759 119.1952 112.0773 109.1634 112.0867 107.6623 108.0132 107.6482 111.5153 111.5952 109.6542 107.6145 108.1679 108.1661 109.1655 112.1202 112.0458 107.6804 107.6196 108.019 111.4764 111.6329 109.6496 107.6221 108.1623 108.1698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 2 2 15 15 2 2 11 11 3 3 16 16 3 3 12 12 4 4 24 24 5 5 25 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 6 7 7 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 16 16 16 4 11 5 12 11 15 11 15 28 29 30 28 29 30 31 32 33 31 32 33 12 16 12 16 34 35 36 34 35 36 37 38 39 37 38 39 1 11 1 11 5 21 5 21 15 24 15 24 1 12 1 12 4 21 4 21 16 25 16 25 9 22 9 22 10 23 10 23 6 22 6 22 13 26 13 26 7 23 7 23 14 27 14 27 9 26 9 26 10 27 10 0.0151 -179.9745 -0.0056 180.0296 -179.9079 0.1229 0.1598 -179.8094 -60.7398 -179.921 60.9094 119.1922 0.011 -119.1586 59.8253 -60.5641 179.6062 -120.1078 119.5027 -0.3269 179.3492 -0.7424 0.2188 -179.8728 179.9765 -60.7915 60.8668 -0.8969 118.3351 -120.0066 -59.8628 60.5355 -179.609 120.996 -118.6057 1.2498 -0.0281 179.9614 179.9682 -0.0422 0.0312 -179.9716 -179.965 0.0323 0.0264 -179.9853 -179.9774 0.0109 0.0093 -180.0263 -179.9803 -0.0158 -0.0224 179.9804 179.9665 -0.0307 0.0054 180.0243 -179.9835 0.0353 179.9873 -0.0413 -0.0027 179.9687 -179.987 0.0122 0.047 -179.9538 -179.9076 0.1228 0.0621 -179.9075 179.8917 -0.088 -0.0785 179.9418 179.8447 -0.1545 -0.0649 179.9359 -179.8579 0.1132 0.0535 -179.9754 0.0342 -179.9859 -179.954 0.0259 -0.0244 180.0043 179.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 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2.881704 12.490716 11.488411 1.109131 3.279551 6.919284 8.960199 4.697922 9.281909 4.683561 11.053860 2.328421 12.701146 13.354098 12.572974 11.192860 11.057219 12.579447 1.784857 0.000000 6.473603 11.268578 2.146799 7.624456 5.224594 7.543414 5.213706 6.558503 10.011048 2.842591 8.835869 4.180882 8.983595 4.185647 10.052256 2.871579 12.496375 11.496069 1.108985 3.288805 6.913642 8.968704 4.707122 9.280295 4.671434 11.056234 2.308498 12.578815 13.360407 12.705462 11.056893 11.209946 12.586485 1.784046 1.794709 0.000000 4.798784 9.381918 2.138919 6.945275 5.216244 6.149585 4.189349 6.522019 8.406264 2.799129 7.026578 2.838113 8.352539 5.165124 8.983093 4.173051 10.791505 9.163433 3.288778 1.108973 7.372383 6.718529 2.323353 9.056890 6.178915 10.071348 4.659335 11.049606 11.435749 11.192991 8.583219 8.776178 10.176708 3.351478 4.167029 3.775297 0.000000 4.815439 9.399495 2.141163 6.959748 5.227951 6.165771 4.203945 6.534520 8.423081 2.806304 7.043665 2.852075 8.366976 5.172830 8.998640 4.177736 10.808484 9.182419 3.276252 1.109379 7.383586 6.736002 2.340252 9.070255 6.185432 10.086655 4.660158 11.210225 11.453494 11.064925 8.786502 8.610603 10.196894 3.337901 3.746850 4.165705 1.790374 0.000000 6.169402 10.872665 2.110432 8.192271 6.200626 7.519285 5.376884 7.589642 9.854917 3.385623 8.480066 3.947344 9.625705 5.823848 10.355938 4.579916 12.275628 10.678525 2.577427 1.101501 8.332519 8.208398 3.632728 10.250193 6.730012 11.444305 4.721265 12.582401 12.943494 12.583758 10.181055 10.192396 11.697791 2.129565 3.347898 3.351731 1.790155 1.790570 0.000000 0.9810506 0.1398952 0.1228217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10497 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -822.008547520516 -822.103609320034 -0.095061799518 -822.203721016949 -0.100111696915 -820.341875258202 1.861845758747 -822.041420437409 -1.699545179207 -822.297678951754 -0.256258514345 -822.318589136798 -0.020910185043 -822.321743797219 -0.003154660421 -822.321900519059 -0.000156721840 -822.321902544096 -0.000002025037 -822.321905746625 -0.000003202530 -822.321712812065 0.000192934560 -822.321722223284 -0.000009411219 -822.321722000493 0.000000222792 -822.321722271699 -0.000000271207 -822.321722273876 -0.000000002176 -822.321722274446 -0.000000000570 -822.321722274600 -0.000000000154 -822.321722274611 -0.000000000011 -822.321722274560 0.000000000051 -822.321722275 20 8.195732893374e+02 -4.781126587987e+03 1.704814849856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68477166e-01 -1.33169892e-01 -4.72229054e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000140715 0.034282965 0.001233867 0.004569256 -0.003939665 -0.000261487 -0.005782567 -0.005667535 -0.003125982 0.012008398 -0.036727378 -0.001434970 -0.011014136 -0.036114961 -0.001052838 0.003543646 0.014223108 0.001254887 -0.005325045 0.015251972 -0.002353099 -0.000298645 -0.011790783 -0.000508121 -0.021790501 0.050276950 0.001759773 0.014644611 0.045956815 0.003865284 -0.011541751 0.023052439 0.000958507 0.015674261 0.022359659 -0.002277365 -0.023429181 -0.002758262 -0.000164867 0.024064427 -0.004147420 0.000982517 0.007797612 -0.049322210 -0.001850108 -0.006822694 -0.046634648 0.002144597 -0.004534917 -0.001857173 -0.000106997 -0.001512941 0.003975484 0.000044015 0.003259016 -0.002795355 -0.001702020 -0.000338583 0.004441832 0.002744691 0.000007815 -0.005726228 -0.000203644 0.000530903 0.002611614 0.000129777 -0.001235711 0.002906731 0.000225272 0.001739828 -0.005849168 -0.000185742 -0.001952689 -0.006023880 -0.000693991 -0.006409522 0.000347900 0.000042867 0.006381758 -0.000379828 -0.000173687 -0.002388043 -0.007464011 -0.005431147 -0.000170729 0.005742363 0.000196048 -0.002553107 -0.007957415 0.005049077 0.006745620 0.005080796 -0.004620423 0.006843460 0.004568246 0.005111166 -0.005699960 -0.002417061 -0.000100092 0.001667999 0.005222492 -0.000030585 -0.001811178 -0.004628217 0.004435099 0.008940128 -0.008648665 -0.002932184 -0.005858912 0.000103620 -0.004027552 -0.004176635 0.011289129 0.002684069 0.006087991 -0.000844249 0.000375387 0.050276950 0.012641076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.348502692120 -822.348515521213 -0.000012829093 -822.348515521743 -0.000000000530 -822.348515547194 -0.000000025451 -822.348515559128 -0.000000011933 -822.348515560266 -0.000000001138 -822.348515560362 -0.000000000096 -822.348515560377 -0.000000000015 -822.348515560360 0.000000000017 -822.348515560 9 8.181360043513e+02 -4.736230115699e+03 1.683241190369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.019003 -14.018977 -13.959418 -9.937639 -9.937630 -9.928983 -9.928960 -9.924049 -9.924030 -9.918461 -9.918452 -9.900470 -9.897660 -9.897652 -9.897408 -9.897399 -9.895466 -9.895459 -9.873890 -9.873880 -0.862702 -0.862426 -0.833703 -0.754237 -0.743979 -0.706955 -0.675626 -0.667696 -0.665767 -0.653588 -0.639479 -0.611686 -0.593505 -0.550282 -0.538467 -0.527421 -0.515956 -0.479012 -0.475274 -0.450662 -0.443653 -0.430254 -0.418244 -0.410667 -0.410544 -0.403052 -0.398824 -0.376834 -0.374831 -0.367072 -0.361150 -0.361095 -0.357735 -0.352037 -0.349717 -0.346922 -0.340336 -0.338220 -0.333840 -0.313311 -0.301288 -0.296627 -0.291908 -0.279958 -0.264491 -0.242371 -0.212530 -0.196967 -0.174408 -0.155548 -0.147376 -0.073990 -0.022463 -0.007520 0.009894 0.044622 0.073809 0.073901 0.082413 0.086292 0.098493 0.099857 0.107138 0.111243 0.118043 0.121307 0.133066 0.140122 0.143534 0.144143 0.145548 0.146361 0.149119 0.158637 0.163505 0.172775 0.177603 0.187718 0.188364 0.192287 0.214185 0.216720 0.219851 0.219967 0.222711 0.228598 0.236723 0.241772 0.243362 0.247093 0.272738 0.274785 0.288281 0.301390 0.303108 0.304949 0.311278 0.311565 0.326284 0.328002 0.331976 0.333615 0.336117 0.340156 0.343722 0.350838 0.353259 0.353418 0.357140 0.369815 0.374498 0.375165 0.378576 0.387454 0.394001 0.401135 0.401851 0.406268 0.410239 0.425789 0.429001 0.436374 0.444926 0.447727 0.451479 0.462895 0.464726 0.474400 0.475841 0.479716 0.495879 0.504554 0.518347 0.532895 0.536507 0.542282 0.579266 0.582367 0.584477 0.615062 0.622432 0.630607 0.651968 0.656346 0.661846 0.673215 0.695651 0.719526 0.728456 0.741326 0.745387 0.768733 0.770444 0.775271 0.810722 0.839848 0.840785 0.850718 0.860519 0.915072 0.918589 0.944245 0.970708 0.992281 1.000063 1.016225 1.017711 1.032379 1.036889 1.043994 1.051550 1.058321 1.062115 1.087934 1.098282 1.102646 1.104898 1.113663 1.114636 1.131853 1.132100 1.145358 1.153367 1.161978 1.165558 1.229490 1.260573 1.291561 1.318487 1.336480 1.380152 1.394246 1.397206 1.471248 1.475171 1.510079 1.591935 1.607312 22.285407 22.437506 22.529023 22.529598 22.549863 22.573150 22.575061 22.597365 22.607848 22.610663 22.658095 22.699438 22.761819 22.782561 22.788916 22.801589 22.816631 31.553474 31.564025 31.619121 22.047415 22.047423 22.045731 15.956503 15.957495 15.957912 15.957912 15.957816 15.957816 15.953325 15.954085 15.953000 15.953361 15.953317 15.953739 15.953954 15.954109 15.954759 15.952479 15.953336 1.823967 1.827614 1.775459 1.532357 1.651263 1.599786 1.532664 1.645204 1.444839 1.553370 1.632868 1.586560 1.591215 1.617871 1.625413 1.340055 1.488248 1.549182 1.224086 1.206215 1.314370 1.386709 1.464290 1.000627 1.001676 1.447291 1.373710 1.227388 1.230380 1.366177 0.995074 0.995515 1.355129 1.356253 0.974135 1.485719 1.234686 1.200141 1.370160 0.997019 1.648888 1.431217 1.479104 1.171021 1.180448 1.274268 1.172084 1.372167 1.881020 1.530085 1.527530 1.512145 1.499228 1.554977 1.485614 1.725151 1.446269 1.457990 1.080365 1.146218 1.181908 1.199065 1.088655 1.200594 1.781480 1.107013 1.141789 1.333825 0.659340 0.718930 1.210325 1.288165 1.222788 1.797364 1.377905 1.159681 1.213356 1.402869 1.417395 1.336173 1.857547 1.432775 1.575180 1.576711 1.366276 1.371614 1.169668 1.506238 1.682770 1.201895 1.608249 1.388474 1.756816 1.848786 1.811247 1.330988 1.891392 1.785764 1.659154 1.093463 0.980486 2.087623 1.454164 2.096271 2.251707 1.325405 1.508721 1.437704 2.299696 1.412198 2.258390 1.834240 1.892395 1.801407 1.633531 1.590600 2.223039 1.567784 1.957400 1.482232 1.979134 2.240115 2.338087 2.644822 1.469260 2.024240 1.915785 2.335962 2.167204 1.592513 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15973 0.83028 0.87959 0.78429 0.91281 1.14292 0.86960 -0.11069 0.29771 0.30110 1.15907 0.83123 0.80691 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0.09563 0.17425 0.25151 1.17433 0.81404 0.74613 0.55403 0.94239 0.89395 0.79231 0.12539 0.04946 0.28053 1.17433 0.81404 0.74612 0.55404 0.94239 0.89397 0.79231 0.12502 0.04980 0.28058 1.17426 0.81439 0.73336 0.70350 0.80691 0.92796 0.95045 0.12205 0.19608 0.21634 1.17426 0.81439 0.73387 0.70428 0.95866 0.77339 0.95360 0.22245 0.08847 0.22092 1.17426 0.81439 0.73336 0.70348 0.80747 0.92752 0.95035 0.12249 0.19565 0.21631 1.17426 0.81439 0.73387 0.70427 0.95859 0.77340 0.95366 0.22249 0.08835 0.22097 0.51613 0.23508 0.51421 0.21503 0.51422 0.21503 0.51632 0.25667 0.51632 0.25665 0.51828 0.24717 0.51829 0.24716 0.51139 0.25601 0.51343 0.26940 0.51138 0.25589 0.51031 0.25047 0.51031 0.25080 0.51391 0.27329 0.51342 0.26944 0.51134 0.25600 0.51145 0.25593 0.51037 0.25018 0.51025 0.25112 0.51390 0.27332 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.067337 -0.157969 -0.158052 0.463728 0.463657 -0.055265 -0.055301 -0.485670 0.426333 0.426498 -0.520364 -0.520368 -0.447883 -0.447887 -0.372558 -0.372608 -0.645295 -0.644274 -0.645278 -0.644247 0.248792 0.270756 0.270752 0.227011 0.227023 0.234546 0.234552 0.232592 0.217168 0.232725 0.239225 0.238897 0.212807 0.217144 0.232663 0.232622 0.239448 0.238633 0.212786 0.00000 -8.07388259e-04 3.24048917e-02 1.80526522e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 0.0824 0.0046 0.0825 -63.0874 -105.1684 -126.0569 -0.0700 0.3550 -0.6851 35.0168 -7.0641 -27.9527 -0.0700 0.3550 -0.6851 0.1656 -19.8378 -5.6300 -0.2639 54.3137 -2.4599 -0.0545 -0.7275 -1.1036 0.3698 -7602.7049 -1430.8761 -165.3306 4.7787 -8.4696 6.0553 16.6605 -22.2482 24.8613 -1652.2742 -1760.9412 -305.7846 -2.8940 -6.0391 2.4429 0 -822.3485156 3.769E-9 3.637E-5 26.0341331,-5.2520147,-20.7821184,-0.0520526,0.2639523,-0.5093799 C01 [X(C17H19N3)] -0.0008074 0.0324049 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-0.000002669 0.000018065 0.000003229 0.000012401 0.000008068 0.000006537 -0.000009301 -0.000002541 0.000005589 0.000013509 -0.000006283 -0.000009539 -0.000013300 0.000002340 -0.000007628 -0.000008346 -0.000011258 0.000011712 -0.000002154 -0.000006536 -0.000034132 -0.000023265 0.000025983 0.000015550 -0.000001522 0.000006849 -0.000020213 0.000000980 0.000028714 0.000003526 0.000009422 -0.000010449 -0.000000113 -0.000011385 -0.000031249 -0.000031891 -0.000006412 -0.000029169 246.20199999999988 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,1,2,3/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000062344 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,1,2,3/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29802.inp" -scrdir="/scratch/" chk=000062344-Freq.chk nprocshared=8 mem=31GB #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 000062344 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000038 0.024934 0.006389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.5044253373 238 556 238 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 246.20199999999988 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,1,2,3/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863328 0.000000 4.863475 9.724884 0.000000 2.491305 4.285190 6.495676 0.000000 2.491303 6.495589 4.285234 2.450435 0.000000 1.375879 3.767949 6.096476 1.463828 2.816071 0.000000 1.375877 6.096345 3.768066 2.816069 1.463823 2.361810 0.000000 2.874292 5.698138 5.698222 1.413597 1.413635 2.468963 2.468980 0.000000 3.713547 1.399394 8.553885 2.886148 5.125709 2.481735 4.842841 4.298833 0.000000 3.713551 8.553734 1.399591 5.125608 2.885995 4.842805 2.481696 4.298720 7.322358 0.000000 2.407814 2.455666 7.270477 2.495748 4.245974 1.429924 3.662987 3.771446 1.412059 6.103540 0.000000 2.407882 7.270399 2.455745 4.245993 2.495708 3.663041 1.429947 3.771456 6.103611 1.412036 4.815356 0.000000 3.767946 3.738623 7.925196 1.436119 3.790335 2.488643 4.248826 2.511425 2.472365 6.548172 2.840200 5.678523 0.000000 3.767990 7.925077 3.738769 3.790264 1.436099 4.248817 2.488714 2.511368 6.548240 2.472318 5.678491 2.840259 5.021133 0.000000 4.231314 2.469396 8.821455 2.463987 4.913530 2.856137 5.057218 3.772959 1.454218 7.490993 2.462642 6.448026 1.387124 6.241302 0.000000 4.231374 8.821351 2.469539 4.913476 2.463929 5.057231 2.856195 3.772908 7.491064 1.454198 6.448008 2.462691 6.241306 1.387129 7.374781 0.000000 6.185753 1.468536 11.041202 5.176302 7.547733 4.977194 7.338619 6.564629 2.495826 9.818094 3.801063 8.587412 4.265255 8.945490 2.878289 9.954717 0.000000 5.069202 1.467539 9.795039 5.183715 7.106545 4.290581 6.417670 6.553369 2.474181 8.760106 2.860999 7.390900 4.946530 8.537737 3.811722 9.254895 2.539505 0.000000 6.185832 11.041138 1.468464 7.547801 5.176370 7.338696 4.977276 6.564734 9.818201 2.495954 8.587424 3.801066 8.945612 4.265471 9.954802 2.878505 12.313874 11.189540 0.000000 5.069398 9.795111 1.467483 7.106674 5.183756 6.417857 4.290708 6.553466 8.760298 2.474343 7.391041 2.861100 8.537878 4.946649 9.255031 3.811819 11.189688 9.644324 2.539260 0.000000 3.972459 6.340344 6.340379 2.180105 2.180121 3.473321 3.473327 1.098166 4.963287 4.963125 4.669655 4.669635 2.766805 2.766679 4.146812 4.146693 7.021586 7.341647 7.021665 7.341693 0.000000 2.570981 2.743449 7.250383 3.462324 4.830798 2.147306 3.943273 4.614331 2.198160 6.224562 1.092123 4.847169 3.931413 6.221857 3.474478 6.799154 4.206125 2.545834 8.644240 7.151947 5.591429 0.000000 2.571277 7.250564 2.743282 4.831017 3.462368 3.943563 2.147440 4.614473 6.224861 2.198040 4.847422 1.092106 6.222077 3.931462 6.799386 3.474441 8.644506 7.152057 4.205845 2.545712 5.591524 4.631758 0.000000 4.667675 4.620340 8.428617 2.187650 4.160224 3.482781 4.919199 2.755520 3.466221 7.030642 3.937732 6.333383 1.097539 5.182819 2.152880 6.505278 4.891521 5.921104 9.319398 9.183792 2.555827 5.028915 6.997076 0.000000 4.667636 8.428367 4.620555 4.160015 2.187589 4.919073 3.482799 2.755340 7.030586 3.466226 6.333237 3.937786 5.182685 1.097533 6.505142 2.152957 9.319115 9.183540 4.891886 5.921269 2.555552 6.996774 5.028959 5.109670 0.000000 5.324883 2.708272 9.883625 3.447509 5.886553 3.949738 6.127252 4.653233 2.212511 8.539534 3.454354 7.527971 2.144708 7.158843 1.093606 8.349374 2.511889 4.170288 10.987014 10.343811 4.842998 4.389126 7.892890 2.463405 7.317069 0.000000 5.324918 9.883515 2.708303 5.886510 3.447475 6.127255 3.949773 4.653210 8.539606 2.212449 7.527941 3.454342 7.158874 2.144745 8.349391 1.093582 10.986925 10.343658 2.512103 4.170263 4.842920 7.892634 4.388987 7.317248 2.463597 9.290613 0.000000 6.470265 2.147308 11.264708 5.223996 7.622418 5.211438 7.540306 6.557646 2.842174 10.007508 4.178338 8.832244 4.187189 8.981473 2.874306 10.049455 1.109063 3.284493 12.493532 11.492295 6.913743 4.703659 8.964807 4.674149 9.278636 2.315410 11.053484 0.000000 6.968519 2.105212 11.829546 6.192283 8.514004 5.848945 8.192630 7.594872 3.394447 10.656021 4.560875 9.375406 5.349435 9.928765 3.963063 10.884176 1.101508 2.568983 13.145099 11.873669 8.095052 4.750715 9.333217 5.993025 10.349552 3.600934 11.934021 1.784559 0.000000 6.470910 2.147425 11.266171 5.227430 7.625426 5.212853 7.541874 6.561639 2.843441 10.009015 4.178439 8.833073 4.191781 8.984759 2.878391 10.051979 1.109065 3.284390 12.493446 11.492377 6.918812 4.701888 8.964538 4.679856 9.282793 2.320854 11.056269 1.794653 1.784400 0.000000 4.801505 2.139574 9.384765 5.216594 6.946251 4.191167 6.151662 6.522214 2.799416 8.408642 2.840514 7.029441 5.164311 8.353356 4.172006 8.984575 3.284192 1.109139 10.794939 9.167888 7.371964 2.328418 6.722470 6.177537 9.056952 4.657621 10.072602 3.763304 3.347636 4.167235 0.000000 4.812161 2.140627 9.396298 5.227416 6.958352 4.201756 6.163144 6.534007 2.805712 8.420141 2.849371 7.040326 5.173360 8.365727 4.178582 8.996719 3.281440 1.109226 10.804539 9.177752 7.383795 2.335227 6.732069 6.186474 9.069567 4.661950 10.084919 4.166122 3.342317 3.759537 1.790299 0.000000 6.169194 2.110515 10.872564 6.200598 8.192144 5.376757 7.519087 7.589557 3.385468 9.854707 3.947242 8.479903 5.823753 9.625561 4.579844 10.355791 2.577709 1.101473 12.275459 10.678494 8.332495 3.632830 8.208474 6.729861 10.249941 4.721325 11.444142 3.348689 2.129890 3.351583 1.790331 1.790380 0.000000 6.968649 11.829528 2.105212 8.514122 6.192392 8.192759 5.849073 7.595020 10.656167 3.394655 9.375465 4.560937 9.928928 5.349687 10.884302 3.963312 13.145151 11.873557 1.101556 2.568771 8.095172 9.332994 4.750477 10.349874 5.993418 11.934155 3.601161 13.357101 13.933952 13.357404 11.439361 11.449433 12.943352 0.000000 6.467822 11.262289 2.147824 7.623680 5.227155 7.539037 5.210874 6.561180 10.005828 2.843303 8.829579 4.175970 8.983062 4.193957 10.049513 2.881704 12.490716 11.488410 1.109130 3.279550 6.919284 8.960198 4.697922 9.281909 4.683561 11.053860 2.328421 12.701146 13.354097 12.572974 11.192859 11.057219 12.579447 1.784857 0.000000 6.473603 11.268577 2.146799 7.624456 5.224594 7.543414 5.213706 6.558503 10.011048 2.842591 8.835869 4.180881 8.983595 4.185647 10.052257 2.871579 12.496375 11.496069 1.108984 3.288805 6.913642 8.968703 4.707123 9.280296 4.671435 11.056234 2.308498 12.578816 13.360407 12.705462 11.056893 11.209946 12.586485 1.784046 1.794709 0.000000 4.798784 9.381918 2.138918 6.945275 5.216244 6.149585 4.189348 6.522019 8.406264 2.799129 7.026577 2.838112 8.352539 5.165124 8.983093 4.173051 10.791505 9.163433 3.288777 1.108973 7.372383 6.718529 2.323353 9.056890 6.178915 10.071348 4.659334 11.049607 11.435749 11.192991 8.583219 8.776178 10.176708 3.351478 4.167028 3.775296 0.000000 4.815440 9.399495 2.141163 6.959749 5.227952 6.165772 4.203945 6.534520 8.423081 2.806304 7.043665 2.852075 8.366976 5.172831 8.998641 4.177736 10.808485 9.182420 3.276252 1.109379 7.383586 6.736002 2.340253 9.070255 6.185433 10.086656 4.660159 11.210226 11.453494 11.064926 8.786502 8.610603 10.196894 3.337901 3.746849 4.165705 1.790374 0.000000 6.169402 10.872664 2.110432 8.192271 6.200626 7.519285 5.376884 7.589642 9.854917 3.385622 8.480066 3.947343 9.625705 5.823848 10.355938 4.579916 12.275629 10.678525 2.577427 1.101502 8.332519 8.208398 3.632729 10.250193 6.730012 11.444305 4.721265 12.582401 12.943494 12.583758 10.181054 10.192396 11.697791 2.129565 3.347898 3.351731 1.790154 1.790570 0.000000 C17H19N3 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 0 246.20199999999988 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,11,12,4,5,9,10,6,7,1,2,3/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:39N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2;s3;s6s9;s7s10;s4;s5;s9s13;s10s14;s2;s2;s3;s3;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9810506 0.1398952 0.1228217 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= 12561 NPrTT= 64023 LenC2= 10497 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -822.058584097157 -822.141263905507 -0.082679808349 -822.245914171976 -0.104650266469 -820.303563798705 1.942350373271 -822.052956435007 -1.749392636302 -822.325491746195 -0.272535311188 -822.345972131004 -0.020480384809 -822.348177190441 -0.002205059437 -822.348582246380 -0.000405055938 -822.348595275950 -0.000013029571 -822.348504319548 0.000090956402 -822.348504419926 -0.000000100377 -822.348504635644 -0.000000215719 -822.348504761995 -0.000000126351 -822.348504815537 -0.000000053542 -822.348504818339 -0.000000002802 -822.348504818606 -0.000000000267 -822.348504818646 -0.000000000040 -822.348504818669 -0.000000000023 -822.348504819 19 8.181360641682e+02 -4.736230297700e+03 1.683241303376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477589. IVT= 192288 IEndB= 192288 NGot= 4160749568 MDV= 3756097820 LenX= 3756097820 LenY= 3756040735 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296883. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.26D+03 3.91D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.79D+02 4.00D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.37D+00 2.04D-01. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.43D-04 4.07D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 7.20D-08 2.49D-05. 14 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.28D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.28D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.856 0.001 207.823 -0.025 0.075 99.622 1042.618 0.001 435.148 -0.384 0.191 157.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2162.600S Sat Jun 3 03:27:11 2017 -14.01900 -14.01897 -13.95942 -9.93764 -9.93763 -9.92898 -9.92896 -9.92405 -9.92403 -9.91846 -9.91845 -9.90047 -9.89766 -9.89765 -9.89741 -9.89740 -9.89546 -9.89546 -9.87389 -9.87388 -0.86270 -0.86243 -0.83370 -0.75424 -0.74398 -0.70695 -0.67563 -0.66770 -0.66577 -0.65359 -0.63948 -0.61169 -0.59350 -0.55028 -0.53847 -0.52742 -0.51596 -0.47901 -0.47527 -0.45066 -0.44365 -0.43025 -0.41824 -0.41067 -0.41054 -0.40305 -0.39882 -0.37683 -0.37483 -0.36707 -0.36115 -0.36110 -0.35773 -0.35204 -0.34972 -0.34692 -0.34034 -0.33822 -0.33384 -0.31331 -0.30129 -0.29663 -0.29191 -0.27996 -0.26449 -0.24237 -0.21253 -0.19697 -0.17441 -0.15555 -0.14738 -0.07399 -0.02246 -0.00752 0.00990 0.04462 0.07381 0.07390 0.08241 0.08629 0.09849 0.09986 0.10714 0.11125 0.11804 0.12131 0.13307 0.14012 0.14356 0.14416 0.14555 0.14636 0.14912 0.15864 0.16351 0.17277 0.17760 0.18772 0.18836 0.19229 0.21419 0.21672 0.21986 0.21997 0.22272 0.22860 0.23672 0.24178 0.24337 0.24709 0.27274 0.27480 0.28829 0.30139 0.30312 0.30496 0.31128 0.31156 0.32629 0.32800 0.33197 0.33362 0.33612 0.34016 0.34372 0.35085 0.35326 0.35342 0.35714 0.36981 0.37450 0.37516 0.37858 0.38745 0.39400 0.40113 0.40186 0.40628 0.41025 0.42579 0.42901 0.43638 0.44494 0.44773 0.45148 0.46289 0.46473 0.47440 0.47584 0.47972 0.49589 0.50456 0.51834 0.53289 0.53651 0.54228 0.57928 0.58237 0.58447 0.61506 0.62243 0.63060 0.65198 0.65635 0.66185 0.67322 0.69565 0.71952 0.72846 0.74133 0.74538 0.76873 0.77045 0.77529 0.81072 0.83984 0.84079 0.85072 0.86052 0.91507 0.91859 0.94425 0.97071 0.99228 1.00007 1.01623 1.01772 1.03238 1.03689 1.04400 1.05155 1.05832 1.06212 1.08794 1.09829 1.10265 1.10490 1.11367 1.11464 1.13186 1.13210 1.14536 1.15337 1.16198 1.16557 1.22948 1.26058 1.29156 1.31849 1.33648 1.38015 1.39424 1.39720 1.47125 1.47517 1.51008 1.59194 1.60731 22.28541 22.43751 22.52902 22.52960 22.54986 22.57315 22.57506 22.59737 22.60785 22.61066 22.65810 22.69944 22.76182 22.78256 22.78892 22.80159 22.81663 31.55348 31.56403 31.61912 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.067339 -0.157999 -0.158075 0.463693 0.463633 -0.055266 -0.055301 -0.485639 0.426384 0.426527 -0.520383 -0.520391 -0.447878 -0.447885 -0.372559 -0.372601 -0.645279 -0.644244 -0.645260 -0.644219 0.248788 0.270762 0.270759 0.227010 0.227022 0.234544 0.234548 0.232595 0.217165 0.232714 0.239223 0.238886 0.212798 0.217139 0.232653 0.232626 0.239449 0.238623 0.212777 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 N N N C C C C C C C C C C C C C C C C C -0.067339 -0.157999 -0.158075 0.463693 0.463633 -0.055266 -0.055301 -0.236851 0.426384 0.426527 -0.249621 -0.249632 -0.220867 -0.220863 -0.138015 -0.138053 0.037195 0.046663 0.037158 0.046630 0.00000 -8.57429066e-04 3.23579840e-02 2.94074808e-03 4.92856164e+02 1.28044916e-03 2.07823300e+02 -2.53261670e-02 7.48131833e-02 9.96219815e+01 -16.3274 -8.5359 -0.0005 0.0003 0.0006 3.5077 40.8090 41.7242 63.7253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7842 41.6789 63.7252 67.2680 93.9861 97.1725 102.4943 142.9546 144.7229 183.6262 191.3481 196.0235 237.8021 252.4588 256.4175 275.8456 339.8880 345.4402 349.8293 389.9873 438.8151 456.0796 464.3281 472.5910 483.6253 501.6825 515.6819 573.0778 586.6828 627.1481 631.7206 651.2361 689.7928 724.0208 744.8082 780.8016 792.5103 797.9087 806.1018 828.1440 864.0474 868.3020 892.1469 910.1252 919.2187 950.7395 960.5934 960.8214 970.1671 1055.8973 1056.1335 1106.7831 1106.8218 1108.9892 1109.0501 1135.3486 1139.3583 1153.8021 1163.7691 1190.7654 1224.7873 1237.3500 1258.9311 1259.4011 1277.2303 1308.2087 1317.7011 1344.9360 1368.5295 1369.0013 1408.8132 1413.5765 1428.8221 1430.6889 1448.5366 1457.2633 1460.5169 1460.5619 1462.6277 1474.5619 1474.6068 1477.0280 1493.8212 1494.4071 1496.2019 1506.3971 1514.6673 1518.3709 1539.1550 1595.6124 1617.5900 1652.1886 2938.5006 2938.6366 2946.1243 2946.8997 3004.7811 3004.8843 3007.3386 3007.4690 3092.1189 3092.4679 3102.8019 3103.1305 3107.1581 3113.5141 3114.3136 3165.4751 3165.7168 3176.8279 3177.3359 3.4160 2.7348 3.3857 2.7031 1.8318 1.5972 3.9496 1.9548 1.6424 3.6059 1.1727 1.4388 2.3883 2.5242 4.6601 3.5997 5.3010 4.2685 3.8018 3.9905 3.6291 3.0934 2.8272 2.6984 4.1568 3.7799 3.6775 4.4793 7.0456 4.0369 7.1545 2.9710 5.6697 7.1228 2.7773 1.8474 5.2424 1.8661 1.6551 4.1266 1.7346 1.9633 5.5204 1.4435 4.4888 1.3394 1.4537 2.4636 2.4041 1.5059 1.5063 1.2404 1.2403 1.3190 1.3192 1.9480 1.6628 1.6162 1.4753 1.2385 2.1504 1.8318 2.4138 2.1245 2.7322 2.2457 4.0361 2.8434 2.4891 4.1884 5.0987 3.8584 1.1470 1.1590 1.3891 1.4457 1.0407 1.0410 3.1365 1.0478 1.0501 2.2161 1.4339 1.1468 1.5406 1.2450 1.6677 3.1438 4.8410 6.3005 6.1592 6.9707 1.0366 1.0366 1.0391 1.0393 1.0992 1.0991 1.1030 1.1030 1.0963 1.0963 1.0943 1.0942 1.0919 1.0890 1.0889 1.0931 1.0930 1.0902 1.0904 0.0033 0.0028 0.0081 0.0072 0.0095 0.0089 0.0244 0.0235 0.0203 0.0716 0.0253 0.0326 0.0796 0.0948 0.1805 0.1614 0.3608 0.3001 0.2741 0.3576 0.4117 0.3791 0.3591 0.3551 0.5728 0.5605 0.5762 0.8667 1.4288 0.9355 1.6822 0.7424 1.5894 2.1999 0.9077 0.6636 1.9399 0.7000 0.6337 1.6674 0.7630 0.8721 2.5888 0.7045 2.2347 0.7133 0.7903 1.3400 1.3332 0.9892 0.9899 0.8953 0.8952 0.9558 0.9560 1.4795 1.2718 1.2677 1.1773 1.0347 1.9006 1.6524 2.2540 1.9854 2.6261 2.2644 4.1290 3.0304 2.7466 4.6250 5.9623 4.5425 1.3797 1.3977 1.7173 1.8089 1.3080 1.3085 3.9533 1.3423 1.3453 2.8485 1.8853 1.5090 2.0320 1.6646 2.2543 4.2704 6.7570 9.4510 9.4953 11.2110 5.2735 5.2740 5.3140 5.3175 5.8470 5.8473 5.8775 5.8778 6.1756 6.1769 6.2070 6.2081 6.2110 6.2201 6.2224 6.4531 6.4540 6.4825 6.4855 5.4105 0.1466 0.0033 2.8438 6.7714 0.0116 2.1596 0.8495 0.0008 1.0989 0.3527 0.0086 0.0028 5.0411 1.0230 0.8312 2.9905 0.0005 0.4254 4.3397 0.1306 0.4674 9.4227 0.0003 0.3762 11.4788 0.2380 0.2410 4.8303 0.0034 1.3164 14.3847 5.4028 0.0413 0.0004 17.0274 0.1735 51.5758 0.0007 0.3221 0.0020 65.4462 0.7599 34.4614 22.1591 0.0002 11.7349 6.2170 35.0334 11.8534 37.6891 0.0842 0.1088 1.0509 1.1466 2.4890 2.9290 51.2363 2.2959 89.2796 2.9091 29.3861 53.9579 14.9388 10.5218 0.5957 142.9986 303.1594 0.7825 30.1161 25.9313 4.8803 7.7271 3.8337 156.1028 1.6765 1.1843 3.1207 14.9888 7.0738 32.3222 143.5566 4.4691 0.1341 159.0847 3.1342 229.9702 81.0678 15.5809 0.0295 1382.1767 46.9829 76.6658 139.9872 283.4440 27.5406 0.5432 0.8603 39.4679 138.1541 4.4156 4.7231 67.3815 49.9090 7.9010 4.6972 34.9221 26.8682 22.3066 17.1770 6.9843 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 0.29 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.08 -0.11 -0.04 0.29 0.00 0.00 0.31 0.12 0.04 0.29 -0.02 -0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.03 0.00 0.00 0.36 -0.15 0.07 0.35 0.14 -0.06 0.36 -0.02 -0.06 -0.07 0.02 0.06 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 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