Gaussian 09 GINC-KIMIK2034 CBGUSER 000091150 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15217.inp" -scrdir="/scratch/" chk=000091150.chk nprocshared=4 mem=7GB #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 000091150 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 2 3 14 15 4 7 6 16 17 5 18 8 19 20 9 21 22 23 24 12 25 26 10 11 27 28 29 30 31 32 13 33 34 35 1.5144 1.5342 1.0987 1.0971 1.3477 1.5077 1.5035 1.0973 1.0933 1.5039 1.0893 1.5321 1.0955 1.0981 1.3463 1.0896 1.0918 1.0957 1.095 1.5004 1.0977 1.097 1.506 1.5021 1.0949 1.0951 1.0951 1.0913 1.095 1.0954 1.3375 1.0869 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 1 1 4 1 1 1 6 6 16 2 2 5 4 4 4 8 8 19 3 3 9 2 2 2 22 22 23 5 5 5 12 12 25 6 6 10 9 9 9 27 27 28 9 9 9 30 30 31 8 8 13 12 12 34 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 3 14 15 14 15 15 4 7 7 6 16 17 16 17 17 5 18 18 8 19 20 19 20 20 9 21 21 22 23 24 23 24 24 12 25 26 25 26 26 10 11 11 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 34 35 35 114.0405 108.9219 109.5613 108.956 109.5601 105.4422 124.9857 115.1008 119.882 112.7887 108.4876 109.5336 107.744 112.3507 105.5972 128.04 117.4502 114.4957 110.9512 111.8162 107.7348 111.074 109.7913 105.252 128.1607 113.9508 117.8829 114.6837 109.9052 109.8268 106.1454 108.0059 108.0226 111.3284 109.9073 109.9066 110.5291 108.3481 106.6999 120.3175 125.3947 114.2859 110.2597 112.4474 110.2038 107.6591 108.5513 107.5888 113.8436 110.0645 109.9426 107.6138 106.9212 108.2597 124.0192 117.3737 118.5987 120.4234 121.564 118.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 14 14 15 15 2 2 2 14 14 14 15 15 15 1 1 7 7 1 1 1 4 4 4 1 1 16 16 17 17 2 2 2 18 18 18 4 4 4 19 19 19 20 20 20 3 3 21 21 5 5 25 25 26 26 6 6 6 11 11 11 6 6 6 10 10 10 8 8 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 4 7 4 7 4 7 6 16 17 6 16 17 6 16 17 5 18 5 18 22 23 24 22 23 24 9 21 9 21 9 21 8 19 20 8 19 20 12 25 26 12 25 26 12 25 26 10 11 10 11 13 33 13 33 13 33 27 28 29 27 28 29 30 31 32 30 31 32 34 35 34 35 -90.6377 87.3094 31.2956 -150.7573 146.1633 -35.8896 60.4698 179.7466 -65.4543 -61.4447 57.8321 172.6311 -176.3305 -57.0537 57.7453 177.8633 -0.6877 0.0075 -178.5436 -167.0667 -47.6007 71.1068 10.9935 130.4595 -110.833 -114.1821 64.9276 126.111 -54.7793 10.2112 -170.6791 -92.4436 32.1674 147.3507 86.1434 -149.2457 -34.0623 -175.9939 -53.1882 63.9529 58.976 -178.2183 -61.0772 -57.0185 65.7871 -177.0717 178.9653 -1.5677 -0.1142 179.3528 122.4224 -58.6532 -0.0256 178.8988 -116.6072 62.3172 120.1124 -0.0439 -120.0723 -59.4109 -179.5671 60.4044 4.1427 -116.7637 124.0682 -176.3621 62.7314 -56.4366 179.4675 -0.5762 0.5554 -179.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7081 LenP2D= 23414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.57D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00127 0.00328 0.00392 0.00398 0.00609 0.00716 0.00759 0.00824 0.01318 0.01411 0.01574 0.01657 0.01914 0.02852 0.02920 0.02922 0.03388 0.04108 0.04153 0.04232 0.04420 0.05416 0.05502 0.05524 0.05540 0.06839 0.06934 0.07034 0.07206 0.07235 0.07334 0.08951 0.09181 0.09349 0.09438 0.12809 0.12827 0.12904 0.13222 0.15600 0.15903 0.15978 0.15997 0.15999 0.16000 0.16000 0.16003 0.16009 0.16024 0.16030 0.16089 0.16105 0.16313 0.21598 0.21762 0.21926 0.22051 0.22315 0.22721 0.24178 0.24978 0.25307 0.25363 0.27594 0.28573 0.29150 0.31458 0.31684 0.31890 0.32004 0.32139 0.32377 0.33553 0.33853 0.33893 0.33959 0.33996 0.34025 0.34069 0.34177 0.34209 0.34231 0.34247 0.34248 0.34257 0.34350 0.34473 0.34600 0.34735 0.34853 0.35074 0.35128 0.35272 0.35531 0.35690 0.55894 0.57259 0.60766 RFO step: Lambda=-5.90994073D-09. 1 2 0.00074556 0.00000041 0.00000038 0.00000002 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 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 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 2.88325 2.96672 2.09196 2.09780 2.57927 2.87190 2.86246 2.09625 2.08919 2.86197 2.08283 2.95343 2.09036 2.09595 2.57814 2.08320 2.08286 2.09384 2.09446 2.86008 2.09226 2.09780 2.87469 2.86949 2.09484 2.08637 2.09543 2.08212 2.09458 2.09527 2.56495 2.08346 2.07129 2.07393 1.98292 1.92047 1.91311 1.89030 1.88562 1.86759 2.10077 2.00811 2.17423 1.96801 1.87862 1.91097 1.90060 1.94585 1.85508 2.24240 2.04249 1.99792 1.95442 1.94592 1.91696 1.90324 1.88217 1.85754 2.24024 1.99708 2.04552 1.97561 1.93784 1.92889 1.87845 1.88050 1.85753 1.96428 1.91107 1.88190 1.92093 1.91859 1.86401 2.10892 2.17548 1.99877 1.94035 1.95157 1.93652 1.88632 1.85940 1.88613 1.97378 1.93381 1.92507 1.88767 1.87871 1.86036 2.19074 2.01836 2.07405 2.12490 2.12044 2.03784 -1.76997 1.35810 0.35271 -2.80241 2.40196 -0.75316 1.29182 -2.89478 -0.88533 -0.84757 1.24901 -3.02473 -2.86476 -0.76817 1.24127 3.09735 -0.01328 -0.02936 -3.13999 -3.04186 -0.92690 1.13025 0.08556 2.20052 -2.02552 -1.87184 1.24063 2.32745 -0.84327 0.28612 -2.88459 -2.01251 0.12537 2.17998 1.09878 -3.04653 -0.99192 -3.12578 -0.98340 1.03845 0.99542 3.13780 -1.12354 -1.01483 1.12755 -3.13379 3.12299 -0.01221 0.01121 -3.12399 2.11352 -1.01808 -0.02332 3.12827 -2.07175 1.07983 2.12102 0.01096 -2.09620 -1.02636 -3.13642 1.03960 -0.00802 -2.13069 2.09676 3.13961 1.01695 -1.03880 -3.13531 0.00622 -0.00400 3.13753 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00000 0.00001 -0.00001 0.00002 0.00007 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00001 0.00001 0.00004 0.00008 -0.00003 -0.00003 -0.00001 0.00004 0.00005 0.00012 -0.00001 -0.00005 -0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00004 0.00005 -0.00007 0.00007 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00040 0.00042 0.00039 0.00041 0.00035 0.00037 0.00028 0.00033 0.00037 0.00032 0.00037 0.00041 0.00029 0.00034 0.00038 -0.00002 -0.00013 -0.00004 -0.00015 -0.00013 -0.00003 -0.00008 -0.00011 -0.00001 -0.00006 -0.00023 -0.00006 -0.00038 -0.00021 -0.00027 -0.00011 -0.00027 -0.00030 -0.00026 -0.00016 -0.00019 -0.00015 -0.00030 -0.00026 -0.00028 -0.00028 -0.00024 -0.00026 -0.00030 -0.00026 -0.00028 0.00007 0.00013 -0.00010 -0.00005 0.00011 0.00007 0.00008 0.00004 0.00010 0.00006 0.00083 0.00079 0.00080 0.00078 0.00074 0.00075 0.00077 0.00073 0.00072 0.00083 0.00078 0.00078 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 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-0.00020 -0.00020 -0.00020 0.00004 0.00002 0.00002 0.00006 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00009 -0.00009 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00046 0.00044 0.00046 0.00046 0.00044 0.00046 0.00072 0.00073 0.00076 0.00073 0.00073 0.00076 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00004 0.00006 0.00004 0.00000 -0.00005 0.00000 0.00005 0.00006 0.00007 0.00001 -0.00008 -0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00040 0.00029 0.00039 0.00028 0.00040 0.00030 0.00040 0.00039 0.00039 0.00045 0.00044 0.00044 0.00039 0.00038 0.00038 -0.00020 -0.00014 -0.00008 -0.00002 -0.00027 -0.00020 -0.00025 -0.00039 -0.00031 -0.00037 -0.00036 -0.00028 -0.00044 -0.00035 -0.00034 -0.00025 -0.00030 -0.00034 -0.00029 -0.00036 -0.00040 -0.00035 -0.00026 -0.00024 -0.00026 -0.00022 -0.00020 -0.00022 -0.00025 -0.00024 -0.00026 -0.00002 0.00004 -0.00011 -0.00005 0.00012 0.00008 0.00012 0.00008 0.00012 0.00009 0.00129 0.00124 0.00126 0.00123 0.00118 0.00120 0.00150 0.00146 0.00148 0.00155 0.00151 0.00154 -0.00006 -0.00005 -0.00002 -0.00001 2.88330 2.96667 2.09196 2.09779 2.57926 2.87190 2.86250 2.09625 2.08919 2.86198 2.08282 2.95343 2.09036 2.09594 2.57815 2.08320 2.08284 2.09385 2.09446 2.86006 2.09227 2.09780 2.87467 2.86950 2.09483 2.08636 2.09544 2.08209 2.09458 2.09527 2.56494 2.08346 2.07129 2.07393 1.98280 1.92045 1.91314 1.89036 1.88566 1.86759 2.10071 2.00811 2.17428 1.96806 1.87870 1.91097 1.90052 1.94583 1.85505 2.24239 2.04250 1.99793 1.95439 1.94591 1.91698 1.90324 1.88216 1.85757 2.24026 1.99707 2.04552 1.97560 1.93787 1.92882 1.87850 1.88053 1.85751 1.96429 1.91105 1.88190 1.92094 1.91859 1.86400 2.10890 2.17549 1.99878 1.94037 1.95156 1.93650 1.88635 1.85938 1.88613 1.97377 1.93382 1.92506 1.88770 1.87872 1.86034 2.19076 2.01834 2.07404 2.12491 2.12045 2.03782 -1.76957 1.35839 0.35309 -2.80213 2.40236 -0.75286 1.29222 -2.89439 -0.88495 -0.84713 1.24945 -3.02429 -2.86436 -0.76779 1.24166 3.09715 -0.01342 -0.02944 -3.14001 -3.04213 -0.92710 1.13000 0.08518 2.20021 -2.02588 -1.87220 1.24036 2.32700 -0.84362 0.28579 -2.88484 -2.01281 0.12503 2.17969 1.09842 -3.04692 -0.99227 -3.12604 -0.98364 1.03819 0.99520 3.13760 -1.12376 -1.01508 1.12732 -3.13404 3.12296 -0.01217 0.01109 -3.12404 2.11364 -1.01800 -0.02320 3.12835 -2.07163 1.07992 2.12231 0.01219 -2.09494 -1.02512 -3.13524 1.04081 -0.00653 -2.12923 2.09824 3.14116 1.01846 -1.03725 -3.13537 0.00618 -0.00402 3.13752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003985 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.840418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 2 3 14 15 4 7 6 16 17 5 18 8 19 20 9 21 22 23 24 12 25 26 10 11 27 28 29 30 31 32 13 33 34 35 1.5257 1.5699 1.107 1.1101 1.3649 1.5197 1.5148 1.1093 1.1056 1.5145 1.1022 1.5629 1.1062 1.1091 1.3643 1.1024 1.1022 1.108 1.1083 1.5135 1.1072 1.1101 1.5212 1.5185 1.1085 1.1041 1.1089 1.1018 1.1084 1.1088 1.3573 1.1025 1.0961 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 1 1 4 1 1 1 6 6 16 2 2 5 4 4 4 8 8 19 3 3 9 2 2 2 22 22 23 5 5 5 12 12 25 6 6 10 9 9 9 27 27 28 9 9 9 30 30 31 8 8 13 12 12 34 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 3 14 15 14 15 15 4 7 7 6 16 17 16 17 17 5 18 18 8 19 20 19 20 20 9 21 21 22 23 24 23 24 24 12 25 26 25 26 26 10 11 11 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 34 35 35 113.6128 110.0346 109.613 108.3063 108.0379 107.0052 120.3651 115.056 124.5739 112.7584 107.6372 109.4903 108.8961 111.4893 106.2883 128.4803 117.0263 114.4723 111.9799 111.4931 109.8338 109.0478 107.8403 106.4289 128.3564 114.4243 117.1998 113.1942 111.03 110.5171 107.6274 107.7446 106.4288 112.5447 109.4961 107.825 110.0611 109.9272 106.8 120.8325 124.6458 114.5209 111.174 111.8167 110.9543 108.078 106.536 108.0671 113.0894 110.799 110.2983 108.1554 107.6424 106.5909 125.5199 115.6436 118.8341 121.7479 121.4924 116.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 15 15 2 2 2 14 14 14 15 15 15 1 1 7 7 1 1 1 4 4 4 1 1 16 16 17 17 2 2 2 18 18 18 4 4 4 19 19 19 20 20 20 3 3 21 21 5 5 25 25 26 26 6 6 6 11 11 11 6 6 6 10 10 10 8 8 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 4 7 4 7 4 7 6 16 17 6 16 17 6 16 17 5 18 5 18 22 23 24 22 23 24 9 21 9 21 9 21 8 19 20 8 19 20 12 25 26 12 25 26 12 25 26 10 11 10 11 13 33 13 33 13 33 27 28 29 27 28 29 30 31 32 30 31 32 34 35 34 -101.4116 77.8134 20.2087 -160.5663 137.6223 -43.1527 74.0159 -165.8588 -50.7259 -48.5624 71.563 -173.3041 -164.1385 -44.0131 71.1198 177.4651 -0.7609 -1.6822 -179.9082 -174.2855 -53.1075 64.7585 4.9024 126.0804 -116.0536 -107.2485 71.083 133.3528 -48.3157 16.3937 -165.2749 -115.3084 7.183 124.9036 62.9553 -174.5533 -56.8327 -179.0942 -56.3448 59.4986 57.0332 179.7826 -64.374 -58.1455 64.604 -179.5527 178.9339 -0.6994 0.642 -178.9913 121.0957 -58.3316 -1.336 179.2367 -118.7027 61.87 121.5257 0.6277 -120.1036 -58.8058 -179.7039 59.5649 -0.4597 -122.0793 120.1353 179.8863 58.2667 -59.5186 -179.64 0.3565 -0.2294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514356 0.000000 1.534180 2.557327 0.000000 2.539647 1.347665 3.420054 0.000000 3.969352 2.564326 4.770520 1.503907 0.000000 2.530032 3.068564 1.503491 3.366316 4.578923 0.000000 2.550199 1.507692 3.371948 2.472640 3.028038 4.115505 0.000000 4.722760 3.407396 5.088351 2.501382 1.532113 4.587706 3.708457 0.000000 3.595867 3.700735 2.564054 3.793583 4.657380 1.346310 4.499548 4.216812 0.000000 4.817177 4.802115 3.921095 4.515935 5.149789 2.475385 5.722041 4.477194 1.505993 0.000000 4.183580 4.062365 3.145764 4.352598 4.962642 2.532113 4.355372 4.292455 1.502122 2.526898 0.000000 6.159220 4.767816 6.576731 3.831947 2.504182 6.062234 4.842661 1.500439 5.581409 5.655751 5.515483 0.000000 7.186337 5.881329 7.492440 4.827124 3.582765 6.761613 6.108198 2.507183 6.152065 5.899653 6.172282 1.337548 0.000000 1.098736 2.140004 2.157793 2.706574 4.195912 2.782462 3.423745 5.084720 3.994308 4.984082 4.880481 6.502527 7.429814 0.000000 1.097110 2.146965 2.164345 3.351103 4.672035 3.466932 2.646246 5.532895 4.521374 5.828318 4.917536 6.906555 8.019258 1.747227 0.000000 2.150700 3.481320 1.097329 4.353337 5.770613 2.114293 4.286366 6.150637 3.262601 4.497729 3.924242 7.645469 8.531179 2.454534 2.457962 0.000000 2.161197 2.850272 1.093333 3.871571 5.042983 2.169347 3.165898 5.207134 2.757663 4.250052 2.773799 6.636519 7.616892 3.059067 2.476491 1.744896 0.000000 2.731927 2.087193 3.484679 1.089347 2.192476 3.142528 3.454729 3.017651 3.694105 4.175253 4.595503 4.323308 5.091997 2.500439 3.676721 4.275880 4.184709 0.000000 4.295093 2.801607 5.237959 2.164791 1.095476 5.306083 2.752347 2.180470 5.420520 6.070097 5.517497 2.763191 3.997992 4.646506 4.776953 6.237253 5.365532 3.054844 0.000000 4.616804 3.348533 5.507663 2.115101 1.098100 5.209095 3.985947 2.166220 5.351467 5.633505 5.842736 2.729396 3.530703 4.603215 5.335684 6.435018 5.924654 2.367104 1.743214 0.000000 2.872343 3.519757 2.185814 3.576141 4.839312 1.089601 4.796297 4.977647 2.090899 2.637701 3.495152 6.425426 7.013884 2.687375 3.842956 2.466366 3.094905 3.020281 5.671024 5.261808 0.000000 3.508239 2.199967 4.229491 2.648993 2.615841 4.717107 1.091754 3.116971 4.844888 5.917183 4.544835 4.025846 5.337894 4.303299 3.722456 5.222400 3.976553 3.729741 2.117199 3.627139 5.410714 0.000000 2.720820 2.144394 3.077046 3.240750 3.872898 3.944371 1.095654 4.235564 4.224709 5.581915 3.819057 5.401878 6.630757 3.769035 2.723736 3.951693 2.535536 4.127389 3.690142 4.896393 4.799601 1.748613 0.000000 2.895657 2.142916 3.966849 3.128545 3.666577 4.921150 1.095005 4.588857 5.470128 6.718733 5.376953 5.609136 6.904344 3.657509 2.606937 4.714446 3.800653 4.053492 3.184415 4.478680 5.513117 1.769193 1.772534 0.000000 4.781092 3.700317 4.943283 2.696674 2.167411 4.141770 4.325782 1.097716 3.668467 3.626719 3.999805 2.147437 2.634942 5.010563 5.728007 5.947277 5.194277 2.830155 3.083549 2.538899 4.395749 3.939816 4.759296 5.261960 0.000000 4.538855 3.269240 4.718436 2.781058 2.166849 4.343185 3.260658 1.096975 3.844364 4.338039 3.573814 2.119180 3.174326 5.117007 5.273563 5.811129 4.619856 3.476650 2.525223 3.073558 4.955661 2.627931 3.549737 4.243635 1.760792 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0.52216 0.25376 0.51863 0.26388 0.51870 0.25623 -0.4648 -0.0966 0.4752 0.6716 -83.3029 -81.7942 -81.0128 0.5772 0.7192 -2.4368 -1.2663 0.2424 1.0238 0.5772 0.7192 -2.4368 2.1486 -1.6257 -11.6834 -3.6085 -13.1055 2.8361 -7.1082 -1.3898 1.0564 -6.8433 -2683.0852 -1472.4057 -444.2401 17.7984 42.6359 -17.0316 3.9438 9.3042 13.0999 -695.2535 -531.9714 -327.9286 -11.9318 -12.0692 -12.1460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525748 0.000000 1.569922 2.590648 0.000000 2.509233 1.364889 3.495411 0.000000 3.966681 2.594052 4.849203 1.514490 0.000000 2.568851 3.238296 1.514751 3.612802 4.836506 0.000000 2.569344 1.519746 3.310352 2.554748 3.170568 4.218345 0.000000 4.859429 3.641581 5.353711 2.551102 1.562887 4.924395 4.238396 0.000000 3.601655 3.790047 2.592408 3.933580 4.815481 1.364292 4.578641 4.503288 0.000000 4.855436 4.998460 3.966158 4.804645 5.493792 2.510538 5.923371 4.823395 1.521221 0.000000 4.127742 3.931284 3.168153 4.208010 4.785698 2.553916 4.227412 4.403001 1.518467 2.556796 0.000000 6.283748 4.957414 6.811112 3.898229 2.558725 6.399594 5.293063 1.513487 5.861310 6.053894 5.568053 0.000000 7.358604 6.116306 7.884923 4.934266 3.656310 7.315478 6.588655 2.553420 6.733923 6.659749 6.578238 1.357313 0.000000 1.107020 2.170410 2.186756 2.627463 4.134919 2.716730 3.488985 4.983882 3.857388 4.854779 4.700946 6.435365 7.365449 0.000000 1.110108 2.167328 2.185471 3.316515 4.686078 3.485687 2.711097 5.756561 4.568906 5.883029 4.972137 7.111419 8.229151 1.782315 0.000000 2.179558 3.503469 1.109287 4.450966 5.868717 2.147865 4.155501 6.424457 3.345039 4.586158 4.031886 7.895488 8.944688 2.568791 2.384984 0.000000 2.201154 2.774542 1.105553 3.836350 4.999071 2.177991 2.972480 5.470326 2.782788 4.287441 2.797521 6.832196 8.001110 3.097515 2.588115 1.772199 0.000000 2.658189 2.108293 3.578538 1.102186 2.211668 3.408018 3.525588 2.884090 3.843883 4.474825 4.488132 4.281908 5.094157 2.324046 3.569645 4.421764 4.189163 0.000000 4.285885 2.772470 5.151660 2.178282 1.106173 5.357790 2.770094 2.189671 5.297044 6.135829 4.976350 2.779827 4.028353 4.685391 4.837774 6.178621 5.084077 3.125461 0.000000 4.582471 3.318747 5.653225 2.159562 1.109128 5.648420 3.959409 2.175985 5.732491 6.298140 5.840136 2.770551 3.577221 4.557291 5.217165 6.603491 5.917635 2.541642 1.774197 0.000000 2.967600 3.830748 2.211480 4.015573 5.298087 1.102384 5.017799 5.378754 2.109848 2.667848 3.525891 6.869658 7.649928 2.691861 3.851488 2.477076 3.115491 3.510567 5.973765 5.957726 0.000000 3.533198 2.200890 4.237560 2.732150 2.770804 4.925705 1.102201 3.782280 5.040910 6.268220 4.489357 4.588440 5.918054 4.346360 3.774291 5.164274 3.848273 3.822080 2.043769 3.567356 5.749936 0.000000 2.799175 2.178504 2.998717 3.308764 3.978593 3.973521 1.108014 4.773236 4.238361 5.681275 3.678498 5.849282 7.167295 3.860405 2.919353 3.797933 2.322956 4.188182 3.585734 4.889320 4.912441 1.783871 0.000000 2.879070 2.172273 3.829011 3.249983 3.889882 4.961067 1.108341 5.147505 5.508233 6.885053 5.239285 6.133912 7.406530 3.753579 2.587535 4.463564 3.542927 4.145508 3.434435 4.471965 5.670714 1.785470 1.775039 0.000000 4.964384 3.993639 5.412733 2.771866 2.196239 4.751170 4.898162 1.107177 4.361652 4.403698 4.596803 2.160112 2.682750 4.863074 5.947936 6.420129 5.720561 2.658398 3.102399 2.534109 4.995673 4.630257 5.422690 5.787898 0.000000 4.681008 3.538019 4.877013 2.771507 2.176497 4.394649 3.982363 1.110108 3.764646 4.166234 3.424039 2.160613 3.256029 4.974399 5.607053 5.974041 4.842403 3.210850 2.525611 3.080888 5.009935 3.572378 4.269214 5.014757 1.780076 0.000000 5.720773 5.908139 4.632465 5.816950 6.454957 3.252109 6.687945 5.699884 2.182015 1.108541 2.830130 6.826907 7.406945 5.804416 6.689646 5.142633 4.801646 5.557434 7.014378 7.306747 3.457420 7.020520 6.300686 7.659976 5.342380 4.934023 0.000000 4.943626 5.297870 4.146815 5.044010 5.868909 2.634874 6.414070 5.303474 2.186643 1.104060 3.514781 6.585835 7.089371 4.708406 5.959647 4.600060 4.709908 4.488309 6.636716 6.542928 2.315502 6.853218 6.269508 7.293758 4.703868 4.832735 1.790918 0.000000 5.254542 5.095333 4.614686 4.643339 5.044975 3.241959 6.006911 4.118312 2.179485 1.108854 2.832613 5.208118 5.698524 5.237955 6.334518 5.382465 4.888420 4.336770 5.720686 5.805146 3.437120 6.168933 5.885944 7.028479 3.641834 3.504360 1.777112 1.791048 0.000000 3.669434 3.454392 2.764053 4.045913 4.698163 2.728346 3.444870 4.637053 2.198172 3.523430 1.101808 5.803314 6.952284 4.457065 4.342691 3.634614 2.073579 4.524726 4.700258 5.778230 3.819359 3.791322 2.722198 4.391942 5.010275 3.704178 3.846423 4.367892 3.847999 0.000000 5.096299 5.004627 3.946906 5.315499 5.839972 3.285142 5.189464 5.331735 2.174761 2.819479 1.108404 6.380028 7.325797 5.671891 5.877473 4.639282 3.485646 5.566085 5.987489 6.899336 4.175535 5.430935 4.508130 6.168999 5.502867 4.298062 2.640358 3.831642 3.183228 1.789863 0.000000 4.558096 4.004057 3.917796 3.990513 4.224717 3.269341 4.266689 3.589773 2.168696 2.821388 1.108769 4.606714 5.594152 5.083184 5.460753 4.896097 3.595241 4.342314 4.395966 5.278746 4.154358 4.265095 3.897762 5.355336 3.872832 2.530033 3.186209 3.832693 2.644918 1.784336 1.777570 0.000000 6.586656 5.152479 7.125291 4.291795 2.876160 6.887927 5.166974 2.224966 6.341588 6.703813 5.813482 1.102518 2.121617 6.891998 7.310932 8.223877 6.992956 4.896864 2.650185 3.162460 7.483536 4.292670 5.692786 5.956367 3.123382 2.590562 7.415971 7.338294 5.916716 5.895208 6.588954 4.839194 0.000000 8.355158 7.052672 8.898379 5.910113 4.542570 8.364841 7.390569 3.549303 7.741127 7.657140 7.477653 2.146933 1.096081 8.399757 9.186492 9.970772 8.955088 6.134942 4.743170 4.391226 8.730974 6.620203 7.969831 8.170093 3.775671 4.176766 8.347087 8.123776 6.668497 7.825451 8.171694 6.449519 2.466003 0.000000 7.406113 6.316545 7.903618 5.046350 3.979848 7.185769 7.014219 2.825492 6.634303 6.366313 6.706167 2.145475 1.097475 7.262955 8.337343 8.916059 8.153066 4.965555 4.596055 3.821777 7.371231 6.482218 7.596939 7.843441 2.496776 3.569733 7.139818 6.654368 5.380093 7.196998 7.448877 5.786037 3.111169 1.867906 0.000000 0.8390583 0.4364347 0.3297061 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= 171 171 172 172 172 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 7024 LenP2D= 23090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.69D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -507.411569909918 -507.542587552936 -0.131017643018 -507.782810671444 -0.240223118508 -507.780446119982 0.002364551463 -507.785589765330 -0.005143645348 -507.785821611944 -0.000231846614 -507.785827595593 -0.000005983649 -507.785772107328 0.000055488265 -507.785771159555 0.000000947772 -507.785772619488 -0.000001459932 -507.785772627206 -0.000000007719 -507.785772636130 -0.000000008924 -507.785772637800 -0.000000001670 -507.785772637834 -0.000000000034 -507.785772637846 -0.000000000012 -507.785772638 15 5.055860154140e+02 -2.760223396383e+03 9.552926867462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82850531e-01 -3.79914791e-02 1.86944406e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008997837 -0.005865160 -0.011984626 0.002734916 -0.004961139 0.015096600 -0.004005926 0.006660361 0.002049477 -0.002656256 0.000973358 -0.013938292 -0.007157909 -0.005785484 -0.005720091 -0.006033313 -0.009631790 -0.000036769 -0.004038457 0.000052499 0.003557806 0.008554447 0.001147830 0.003188633 0.001924734 0.005776715 0.000103526 -0.001483531 -0.001027558 -0.002300760 -0.000012889 -0.003661236 0.000460537 -0.009202376 -0.000811037 0.002478675 0.011639606 0.007431695 -0.002961544 -0.000884806 0.001433503 -0.006817229 -0.003606070 -0.005392137 0.004338429 -0.008069212 -0.003122112 -0.002047605 0.001456522 0.002037744 0.008177468 -0.002169092 0.003361979 -0.007615569 0.001743500 -0.003756453 0.006409589 0.005294307 0.001968102 -0.004205291 0.000175180 0.000700921 -0.008249670 0.006921775 0.000980738 -0.000563479 -0.006512044 0.000457664 0.006441836 -0.002111703 -0.008470121 0.003097202 -0.001301851 0.004021898 -0.003352188 -0.007044990 -0.001266533 0.005949100 -0.000737774 0.008853551 0.002672791 -0.001608263 -0.001382595 -0.005615107 0.008152394 0.003833741 0.001820756 -0.003121436 -0.006297823 0.002531615 -0.001936414 0.007306630 0.004353182 0.007494934 0.003437257 0.002735553 0.002219609 -0.008355249 0.005327984 0.008309130 0.002756683 -0.000298053 -0.001924579 0.006593561 -0.005084486 0.015096600 0.005354853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.794943714418 -507.794951742413 -0.000008027996 -507.794951743341 -0.000000000927 -507.794951751712 -0.000000008371 -507.794951755195 -0.000000003483 -507.794951755373 -0.000000000178 -507.794951755389 -0.000000000016 -507.794951755372 0.000000000017 -507.794951755 8 5.048457785266e+02 -2.726361436703e+03 9.387839158417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 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 -9.901073 -9.899955 -9.897627 -9.893632 -9.891455 -9.891392 -9.890029 -9.887061 -9.884440 -9.882992 -9.882743 -9.882382 -9.881443 -0.740875 -0.725648 -0.712111 -0.675931 -0.653087 -0.616315 -0.609605 -0.598606 -0.557443 -0.525273 -0.491829 -0.456481 -0.452274 -0.421314 -0.411723 -0.398606 -0.394114 -0.380218 -0.375917 -0.369609 -0.362462 -0.347040 -0.338937 -0.332377 -0.331576 -0.328304 -0.316857 -0.313267 -0.306681 -0.299848 -0.293894 -0.284478 -0.273117 -0.270487 -0.221034 -0.195479 -0.190355 -0.019705 -0.007262 0.005029 0.071717 0.086215 0.098998 0.106070 0.111622 0.116247 0.117341 0.125152 0.129849 0.136199 0.136505 0.140642 0.144492 0.162505 0.169433 0.171139 0.172108 0.176022 0.178254 0.183242 0.187439 0.193976 0.198250 0.208054 0.214533 0.222456 0.227194 0.229760 0.230731 0.238152 0.251713 0.264794 0.280398 0.283599 0.288036 0.291930 0.300620 0.310480 0.321278 0.323333 0.331401 0.341505 0.345993 0.354533 0.358765 0.371152 0.377119 0.383716 0.391080 0.401327 0.406068 0.411566 0.413332 0.431049 0.441232 0.449233 0.459827 0.479656 0.502564 0.505933 0.508262 0.525121 0.536083 0.538194 0.570408 0.575783 0.590758 0.612924 0.633230 0.644869 0.671592 0.693512 0.736495 0.768741 0.815120 0.865401 0.872126 0.891486 0.900917 0.922226 0.935447 0.970783 0.979082 1.009175 1.016691 1.030024 1.043900 1.051675 1.079575 1.085627 1.096796 1.104476 1.127682 1.147699 1.159784 1.163659 1.181321 1.185212 1.214942 1.256927 1.279444 1.310129 1.323191 1.342010 1.354116 1.399499 1.425198 1.446275 22.378679 22.413202 22.459671 22.583655 22.609966 22.625915 22.637580 22.662920 22.678730 22.685465 22.696853 22.752378 22.761628 15.957318 15.958111 15.957303 15.957603 15.957922 15.957624 15.957568 15.957069 15.956039 15.955933 15.956105 15.956339 15.956516 1.395403 1.431756 1.449463 1.446645 1.460009 1.349704 1.423019 1.483989 1.440909 1.454851 1.198677 1.174612 1.310825 0.957686 0.979733 1.017301 1.052303 1.009191 1.061885 0.957194 1.097385 1.146494 1.138097 1.006472 1.109438 1.118821 1.148194 1.198297 1.171340 1.258715 1.204466 1.175861 1.289398 1.347161 1.116112 1.204860 1.195171 1.326509 1.413743 1.405459 1.043098 1.002466 0.963209 0.973735 1.067694 0.966546 0.973377 1.005213 1.006035 1.074976 1.074960 1.073608 1.072126 0.962981 1.127536 1.202747 1.105721 1.240692 1.048025 1.080646 1.084561 1.260465 1.137594 1.207040 1.318004 1.177028 1.292880 1.171284 1.139239 1.160865 1.290725 1.203552 1.235714 1.315776 1.343391 1.407602 1.529439 1.229687 1.283409 1.629076 1.263427 1.709817 1.555083 1.614133 1.684220 1.750620 1.750058 2.062610 1.930552 1.698534 1.773207 1.576563 1.609155 2.031992 2.023613 1.859439 1.828618 1.748751 2.254845 1.902271 2.282014 2.048677 1.961773 2.276810 2.036547 1.926279 2.470929 2.624067 2.868100 2.241209 1.987333 1.796337 2.073687 2.073260 2.531169 2.863554 3.038256 2.926655 2.925935 3.076137 3.055829 2.951985 3.003140 3.049845 2.987008 2.634227 2.738731 3.016969 2.615020 2.680964 2.588342 2.623562 2.638495 2.632699 2.642478 2.632318 2.682123 2.625552 2.648052 2.641555 2.712958 2.768571 2.646654 2.685346 2.839300 2.780764 2.851056 2.771288 57.408958 57.403466 57.403235 57.413726 57.399022 57.386333 57.390068 57.398260 57.384476 57.385188 57.392339 57.396864 57.397257 5.048457785266D+02 PT2979S 2017-06-19T07:58:01.000+02:00 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.550278 0.432895 -0.477353 -0.318851 -0.491874 -0.308746 -0.855281 -0.444716 0.411024 -0.797126 -0.801864 -0.039482 -0.609246 0.219546 0.206929 0.214512 0.208667 0.224119 0.218113 0.223639 0.219443 0.236650 0.221222 0.231831 0.214844 0.212256 0.216736 0.229215 0.215275 0.227861 0.222239 0.221152 0.224086 0.217492 0.225069 0.00000 -9.89139 -9.89003 -9.88706 -9.88444 -9.88299 -9.88274 -9.88238 -9.88144 -0.74087 -0.72565 -0.71211 -0.67593 -0.65309 -0.61632 -0.60961 -0.59861 -0.55744 -0.52527 -0.49183 -0.45648 -0.45227 -0.42131 -0.41172 -0.39861 -0.39411 -0.38022 -0.37592 -0.36961 -0.36246 -0.34704 -0.33894 -0.33238 -0.33158 -0.32830 -0.31686 -0.31327 -0.30668 -0.29985 -0.29389 -0.28448 -0.27312 -0.27049 -0.22103 -0.19548 -0.19036 -0.01970 -0.00726 0.00503 0.07172 0.08622 0.09900 0.10607 0.11162 0.11625 0.11734 0.12515 0.12985 0.13620 0.13651 0.14064 0.14449 0.16250 0.16943 0.17114 0.17211 0.17602 0.17825 0.18324 0.18744 0.19398 0.19825 0.20805 0.21453 0.22246 0.22719 0.22976 0.23073 0.23815 0.25171 0.26479 0.28040 0.28360 0.28804 0.29193 0.30062 0.31048 0.32128 0.32333 0.33140 0.34150 0.34599 0.35453 0.35876 0.37115 0.37712 0.38372 0.39108 0.40133 0.40607 0.41157 0.41333 0.43105 0.44123 0.44923 0.45983 0.47966 0.50256 0.50593 0.50826 0.52512 0.53608 0.53819 0.57041 0.57578 0.59076 0.61292 0.63323 0.64487 0.67159 0.69351 0.73650 0.76874 0.81512 0.86540 0.87213 0.89149 0.90092 0.92223 0.93545 0.97078 0.97908 1.00917 1.01669 1.03002 1.04390 1.05168 1.07958 1.08563 1.09680 1.10448 1.12768 1.14770 1.15978 1.16366 1.18132 1.18521 1.21494 1.25693 1.27944 1.31013 1.32319 1.34201 1.35412 1.39950 1.42520 1.44627 22.37868 22.41320 22.45967 22.58365 22.60997 22.62591 22.63758 22.66292 22.67873 22.68547 22.69685 22.75238 22.76163 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 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0.81417 0.72484 0.68035 0.86949 0.88120 0.90507 0.12531 0.15297 0.19277 1.17447 0.81404 0.75462 0.38578 0.89983 0.78878 0.85693 -0.08332 0.14580 -0.15661 1.17430 0.81419 0.72520 0.65189 0.89129 0.85659 0.91156 0.17025 0.09320 0.18298 1.17444 0.81405 0.74917 0.51530 0.89022 0.80244 0.89252 0.03090 0.23724 0.19548 1.17429 0.81419 0.72508 0.64797 0.88345 0.86012 0.92075 0.12768 0.10615 0.19883 1.17445 0.81409 0.75004 0.49378 0.80858 0.87601 0.89905 0.21554 0.07456 0.18853 1.17421 0.81428 0.72239 0.73448 0.92805 0.91039 0.88727 0.25636 0.22441 0.17742 1.17430 0.81419 0.72835 0.64920 0.87622 0.86612 0.91945 0.09138 0.11677 0.20447 1.17449 0.81412 0.75834 0.36530 0.78846 0.88211 0.86956 0.14253 -0.04308 -0.15581 1.17423 0.81432 0.72552 0.72590 0.91648 0.88983 0.91245 0.22889 0.17632 0.22550 1.17422 0.81428 0.72337 0.73528 0.91360 0.92764 0.88174 0.21764 0.23991 0.16431 1.17452 0.81415 0.76291 0.44202 0.89602 0.78727 0.87731 -0.01840 0.18047 0.10739 1.17446 0.81429 0.75440 0.58683 0.92414 0.79976 0.88396 0.18917 0.25234 0.21836 0.51443 0.27036 0.51248 0.29721 0.51248 0.28188 0.51587 0.28185 0.51610 0.26982 0.51558 0.28336 0.51067 0.27615 0.51685 0.27156 0.51299 0.26159 0.50962 0.27278 0.50809 0.26421 0.51300 0.28066 0.51027 0.28299 0.50790 0.27738 0.51167 0.26243 0.50766 0.27621 0.51335 0.26196 0.50783 0.27502 0.50780 0.27573 0.51573 0.27209 0.51325 0.27286 0.51292 0.26962 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.520472 0.419670 -0.471447 -0.301757 -0.458512 -0.294625 -0.829254 -0.440455 0.403971 -0.789451 -0.791999 -0.023661 -0.597715 0.215209 0.190302 0.205640 0.202280 0.214082 0.201062 0.213174 0.211589 0.225415 0.217596 0.227696 0.206347 0.206739 0.214723 0.225906 0.216123 0.224691 0.217154 0.216464 0.212175 0.213884 0.217456 0.00000 -1.62057485e-01 -3.35849158e-02 1.71404861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4119 -0.0854 0.4357 0.6056 -84.3282 -82.9282 -79.7463 1.5162 0.9162 -2.4794 -1.9940 -0.5939 2.5880 1.5162 0.9162 -2.4794 3.4373 -4.7008 -11.7603 -10.4918 -10.6806 -0.6477 -2.0681 -0.0878 1.4858 -6.2804 -3025.5545 -1501.3533 -449.3857 60.9912 63.2574 -9.5152 20.6230 29.1765 22.8180 -776.2345 -562.5605 -325.8956 -14.3326 -4.8679 -3.6132 0 -507.7949518 4.247E-9 6.801E-6 -1.4825057,-0.441584,1.9240897,1.1272457,0.6811646,-1.8433768 C01 [X(C13H22)] -0.1620575 -0.0335849 0.1714049 @ -0.000004287 -0.000021555 -0.000023596 0.000011414 -0.000001608 0.000014392 0.000005873 0.000014000 0.000003107 -0.000007993 0.000010637 -0.000018109 0.000002299 -0.000007990 -0.000000094 -0.000010392 -0.000001468 -0.000003128 0.000003458 -0.000001255 -0.000000818 0.000007522 0.000002159 0.000005186 0.000007324 0.000009102 0.000006070 -0.000000160 -0.000005417 0.000002682 -0.000007428 -0.000007754 0.000012016 0.000000096 -0.000001884 -0.000005248 -0.000004525 -0.000007375 0.000009167 0.000001060 0.000007554 -0.000000558 -0.000006077 0.000010755 -0.000007758 0.000000906 0.000005626 -0.000000819 0.000000209 -0.000001526 -0.000003479 -0.000001128 0.000001528 0.000002322 -0.000004560 -0.000000716 -0.000005177 -0.000002534 0.000004512 -0.000004892 0.000000986 0.000010209 0.000004999 -0.000004429 -0.000006651 -0.000011053 -0.000000780 -0.000005604 -0.000006570 -0.000006868 0.000000657 -0.000012689 -0.000001304 0.000000084 0.000001366 0.000001227 -0.000003169 -0.000000375 0.000008653 0.000001966 0.000012954 0.000000474 0.000006306 0.000011657 0.000004065 0.000001782 0.000006992 0.000007501 -0.000000906 -0.000003453 -0.000000331 -0.000005400 0.000006710 -0.000001459 0.000002100 0.000004962 -0.000000957 -0.000006634 -0.000001173 -0.000000315 -0.000002747 0.000000847 0.000002459 0.000000684 0.000003562 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000091150 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12054.inp" -scrdir="/scratch/" chk=000091150-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091150 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000120 0.000039 0.081476 0.029270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.368998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.9367954193 174 400 174 50 50 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 35 35 35 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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525747 0.000000 1.569922 2.590648 0.000000 2.509232 1.364890 3.495411 0.000000 3.966680 2.594052 4.849202 1.514489 0.000000 2.568850 3.238296 1.514750 3.612802 4.836506 0.000000 2.569344 1.519746 3.310353 2.554748 3.170568 4.218345 0.000000 4.859428 3.641581 5.353711 2.551102 1.562887 4.924395 4.238396 0.000000 3.601654 3.790046 2.592407 3.933579 4.815481 1.364292 4.578641 4.503288 0.000000 4.855436 4.998460 3.966158 4.804644 5.493792 2.510539 5.923371 4.823395 1.521221 0.000000 4.127742 3.931284 3.168152 4.208010 4.785698 2.553915 4.227413 4.403001 1.518466 2.556795 0.000000 6.283747 4.957414 6.811112 3.898229 2.558725 6.399594 5.293062 1.513487 5.861309 6.053895 5.568054 0.000000 7.358603 6.116306 7.884923 4.934266 3.656310 7.315478 6.588655 2.553421 6.733923 6.659749 6.578239 1.357314 0.000000 1.107019 2.170410 2.186757 2.627463 4.134919 2.716730 3.488985 4.983882 3.857388 4.854779 4.700946 6.435365 7.365449 0.000000 1.110109 2.167328 2.185472 3.316516 4.686078 3.485687 2.711098 5.756562 4.568906 5.883029 4.972137 7.111419 8.229152 1.782314 0.000000 2.179559 3.503469 1.109287 4.450967 5.868717 2.147865 4.155501 6.424457 3.345040 4.586158 4.031886 7.895489 8.944689 2.568792 2.384984 0.000000 2.201154 2.774542 1.105553 3.836350 4.999070 2.177990 2.972480 5.470326 2.782787 4.287440 2.797520 6.832196 8.001110 3.097515 2.588115 1.772199 0.000000 2.658189 2.108292 3.578538 1.102185 2.211668 3.408018 3.525587 2.884090 3.843882 4.474825 4.488132 4.281908 5.094157 2.324046 3.569646 4.421764 4.189162 0.000000 4.285885 2.772470 5.151660 2.178283 1.106174 5.357789 2.770094 2.189672 5.297044 6.135829 4.976350 2.779828 4.028354 4.685391 4.837774 6.178621 5.084077 3.125462 0.000000 4.582471 3.318747 5.653226 2.159562 1.109129 5.648421 3.959409 2.175985 5.732491 6.298141 5.840138 2.770551 3.577221 4.557292 5.217166 6.603492 5.917635 2.541643 1.774198 0.000000 2.967600 3.830748 2.211480 4.015573 5.298086 1.102385 5.017799 5.378753 2.109848 2.667848 3.525891 6.869658 7.649928 2.691862 3.851488 2.477077 3.115491 3.510567 5.973765 5.957726 0.000000 3.533198 2.200891 4.237559 2.732151 2.770805 4.925705 1.102201 3.782280 5.040910 6.268220 4.489357 4.588441 5.918055 4.346360 3.774291 5.164274 3.848273 3.822080 2.043769 3.567357 5.749936 0.000000 2.799176 2.178504 2.998717 3.308764 3.978593 3.973520 1.108014 4.773236 4.238361 5.681275 3.678499 5.849282 7.167296 3.860405 2.919354 3.797933 2.322956 4.188182 3.585733 4.889321 4.912441 1.783871 0.000000 2.879070 2.172273 3.829011 3.249983 3.889882 4.961066 1.108342 5.147506 5.508232 6.885053 5.239285 6.133912 7.406531 3.753579 2.587535 4.463564 3.542927 4.145507 3.434435 4.471966 5.670714 1.785470 1.775040 0.000000 4.964384 3.993639 5.412733 2.771865 2.196239 4.751170 4.898162 1.107177 4.361652 4.403698 4.596804 2.160112 2.682751 4.863074 5.947937 6.420130 5.720561 2.658399 3.102400 2.534109 4.995672 4.630257 5.422690 5.787899 0.000000 4.681008 3.538019 4.877012 2.771507 2.176498 4.394649 3.982363 1.110108 3.764646 4.166234 3.424040 2.160613 3.256030 4.974400 5.607054 5.974042 4.842402 3.210850 2.525611 3.080889 5.009935 3.572378 4.269214 5.014757 1.780076 0.000000 5.720773 5.908139 4.632465 5.816949 6.454957 3.252109 6.687945 5.699884 2.182015 1.108541 2.830130 6.826907 7.406945 5.804416 6.689647 5.142633 4.801645 5.557434 7.014377 7.306747 3.457420 7.020520 6.300686 7.659975 5.342379 4.934022 0.000000 4.943626 5.297870 4.146815 5.044010 5.868908 2.634876 6.414070 5.303473 2.186644 1.104060 3.514781 6.585835 7.089372 4.708407 5.959647 4.600061 4.709908 4.488309 6.636716 6.542929 2.315503 6.853218 6.269509 7.293758 4.703868 4.832735 1.790919 0.000000 5.254541 5.095333 4.614686 4.643338 5.044974 3.241960 6.006911 4.118311 2.179486 1.108854 2.832614 5.208117 5.698524 5.237955 6.334518 5.382465 4.888419 4.336770 5.720686 5.805146 3.437120 6.168933 5.885945 7.028479 3.641834 3.504360 1.777113 1.791048 0.000000 3.669434 3.454392 2.764053 4.045914 4.698163 2.728346 3.444870 4.637053 2.198172 3.523430 1.101809 5.803315 6.952284 4.457065 4.342691 3.634614 2.073579 4.524727 4.700258 5.778230 3.819359 3.791321 2.722198 4.391942 5.010275 3.704178 3.846423 4.367893 3.847999 0.000000 5.096299 5.004627 3.946906 5.315499 5.839972 3.285141 5.189464 5.331735 2.174761 2.819480 1.108403 6.380029 7.325798 5.671891 5.877473 4.639282 3.485646 5.566085 5.987489 6.899337 4.175535 5.430934 4.508130 6.168999 5.502867 4.298062 2.640358 3.831643 3.183229 1.789863 0.000000 4.558095 4.004057 3.917796 3.990513 4.224716 3.269341 4.266689 3.589772 2.168695 2.821387 1.108770 4.606714 5.594152 5.083184 5.460754 4.896098 3.595241 4.342313 4.395966 5.278746 4.154357 4.265095 3.897762 5.355336 3.872832 2.530032 3.186208 3.832693 2.644917 1.784336 1.777570 0.000000 6.586655 5.152479 7.125290 4.291794 2.876160 6.887926 5.166973 2.224966 6.341588 6.703813 5.813482 1.102517 2.121617 6.891998 7.310932 8.223877 6.992955 4.896864 2.650185 3.162460 7.483535 4.292669 5.692786 5.956367 3.123382 2.590561 7.415970 7.338293 5.916715 5.895208 6.588954 4.839193 0.000000 8.355158 7.052672 8.898378 5.910112 4.542570 8.364841 7.390569 3.549303 7.741127 7.657140 7.477654 2.146933 1.096080 8.399757 9.186493 9.970773 8.955087 6.134942 4.743170 4.391225 8.730974 6.620203 7.969831 8.170093 3.775670 4.176766 8.347087 8.123775 6.668496 7.825451 8.171694 6.449518 2.466003 0.000000 7.406112 6.316546 7.903618 5.046350 3.979848 7.185769 7.014219 2.825492 6.634303 6.366313 6.706167 2.145475 1.097475 7.262955 8.337344 8.916059 8.153065 4.965555 4.596056 3.821777 7.371231 6.482218 7.596940 7.843442 2.496776 3.569733 7.139817 6.654367 5.380093 7.196998 7.448877 5.786037 3.111169 1.867906 0.000000 C13H22 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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,8,5,3,6,4,1,9,2/E:(2,3)/CRV:1.3,5.3,9.3,10.3,12.3,13.3/rA:35CC3CC3CC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s2;s5;s6;s9;s9;s8;s12;s1;s1;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8390584 0.4364347 0.3297061 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= 7503 NPrTT= 36924 LenC2= 7024 LenP2D= 23090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.69D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -507.448356460523 -507.569095186029 -0.120738725506 -507.792062398924 -0.222967212895 -507.789056298291 0.003006100633 -507.794568990524 -0.005512692233 -507.794758313514 -0.000189322990 -507.794763569813 -0.000005256299 -507.794950228685 -0.000186658873 -507.794949634883 0.000000593802 -507.794950778109 -0.000001143226 -507.794950852355 -0.000000074247 -507.794950860317 -0.000000007962 -507.794950861365 -0.000000001048 -507.794950861430 -0.000000000065 -507.794950861439 -0.000000000009 -507.794950861 15 5.048457983302e+02 -2.726361465857e+03 9.387839212462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597633. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.20D-15 1.00D-09 XBig12= 2.09D+02 5.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.20D-15 1.00D-09 XBig12= 4.66D+01 1.64D+00. 105 vectors produced by pass 2 Test12= 6.20D-15 1.00D-09 XBig12= 9.48D-02 5.25D-02. 105 vectors produced by pass 3 Test12= 6.20D-15 1.00D-09 XBig12= 1.18D-05 5.71D-04. 42 vectors produced by pass 4 Test12= 6.20D-15 1.00D-09 XBig12= 3.85D-10 2.07D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.00D-09 XBig12= 8.11D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.493 23.247 140.660 -3.123 -4.645 119.792 261.667 57.374 225.044 -13.468 -8.230 214.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749S 2017-06-19T08:05:38.000+02:00 -9.90107 -9.89996 -9.89763 -9.89363 -9.89146 -9.89139 -9.89003 -9.88706 -9.88443 -9.88300 -9.88274 -9.88239 -9.88144 -0.74088 -0.72565 -0.71211 -0.67593 -0.65308 -0.61632 -0.60960 -0.59861 -0.55744 -0.52527 -0.49183 -0.45648 -0.45227 -0.42131 -0.41172 -0.39861 -0.39411 -0.38022 -0.37592 -0.36961 -0.36246 -0.34704 -0.33894 -0.33238 -0.33158 -0.32830 -0.31686 -0.31327 -0.30668 -0.29985 -0.29389 -0.28448 -0.27312 -0.27049 -0.22103 -0.19548 -0.19036 -0.01971 -0.00727 0.00503 0.07172 0.08622 0.09900 0.10607 0.11162 0.11625 0.11734 0.12515 0.12985 0.13620 0.13650 0.14065 0.14449 0.16251 0.16943 0.17114 0.17212 0.17602 0.17826 0.18324 0.18744 0.19398 0.19825 0.20806 0.21453 0.22245 0.22720 0.22976 0.23073 0.23815 0.25171 0.26480 0.28040 0.28360 0.28805 0.29193 0.30063 0.31048 0.32128 0.32333 0.33140 0.34150 0.34598 0.35453 0.35876 0.37116 0.37711 0.38371 0.39107 0.40133 0.40606 0.41156 0.41331 0.43104 0.44123 0.44923 0.45982 0.47965 0.50255 0.50592 0.50827 0.52512 0.53609 0.53819 0.57041 0.57578 0.59076 0.61292 0.63324 0.64487 0.67161 0.69352 0.73647 0.76875 0.81512 0.86541 0.87213 0.89149 0.90092 0.92223 0.93544 0.97078 0.97909 1.00917 1.01669 1.03002 1.04390 1.05167 1.07958 1.08563 1.09680 1.10448 1.12768 1.14771 1.15979 1.16366 1.18132 1.18521 1.21494 1.25693 1.27945 1.31013 1.32318 1.34201 1.35411 1.39950 1.42519 1.44627 22.37868 22.41320 22.45967 22.58366 22.60997 22.62592 22.63758 22.66292 22.67873 22.68547 22.69685 22.75237 22.76162 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.520451 0.419698 -0.471480 -0.301825 -0.458376 -0.294578 -0.829208 -0.440417 0.403999 -0.789530 -0.791928 -0.023725 -0.597685 0.215224 0.190287 0.205638 0.202298 0.214108 0.201032 0.213144 0.211573 0.225395 0.217560 0.227659 0.206327 0.206740 0.214740 0.225913 0.216131 0.224683 0.217122 0.216425 0.212187 0.213877 0.217443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C -0.114940 0.419698 -0.063544 -0.087717 -0.044200 -0.083005 -0.158593 -0.027350 0.403999 -0.132747 -0.133697 0.188462 -0.166365 0.00000 -1.65133239e-01 -4.38579494e-02 1.65841532e-01 1.66493123e+02 2.32474948e+01 1.40660056e+02 -3.12276191e+00 -4.64506406e+00 1.19791911e+02 -6.6633 -0.0005 0.0005 0.0007 7.5674 12.2483 19.5296 33.5037 38.6818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0958 33.4396 38.2880 51.7908 55.2452 77.7366 88.8306 112.9334 122.8672 149.5831 185.0074 208.2438 274.3205 290.7803 307.7747 332.6051 361.3705 393.2981 407.7606 439.1519 472.2495 504.5302 513.0563 555.1795 634.5119 729.8409 764.7663 798.2222 836.4951 846.7316 885.2374 919.2429 932.1129 940.2777 948.1723 975.4566 984.8100 988.6988 993.1107 1004.7529 1014.6637 1028.9952 1040.2837 1069.4566 1081.6320 1112.1080 1125.5528 1153.4969 1192.0824 1204.7803 1221.0332 1236.8671 1254.5794 1272.9698 1290.0003 1297.1488 1318.0837 1325.5348 1358.1593 1367.9256 1387.8579 1395.9187 1398.0537 1424.2122 1453.5922 1456.3691 1458.2663 1463.0884 1465.8558 1471.0502 1472.1920 1473.4633 1480.5166 1481.7372 1656.1013 1689.3095 1697.3248 2954.8369 2960.1599 2961.2087 2961.8020 2963.1740 2975.9484 2978.0987 3020.5061 3025.0974 3026.0145 3028.4668 3029.0503 3042.0716 3043.2307 3068.2875 3069.2870 3072.4916 3077.8998 3089.1507 3089.7181 3095.2458 3192.6076 2.3722 3.6196 2.5618 2.6128 2.6513 2.7679 2.4168 1.1394 1.1300 2.1417 1.6702 1.7019 2.3493 2.3819 2.3859 2.8706 2.3311 2.4470 2.1207 2.2846 2.1759 2.5029 2.3746 2.2400 1.5642 1.9706 1.9087 1.9045 1.3276 1.5776 1.8950 1.6695 1.8165 1.3511 1.4013 1.6127 1.5980 2.4121 1.3004 1.2725 3.5908 1.7798 1.5443 1.5866 1.6709 1.6311 2.2300 1.5978 1.6941 1.1781 1.7689 1.9338 1.3530 1.1169 1.2443 1.3382 1.3321 1.4297 1.4174 1.3943 1.3150 1.2912 1.2455 1.1737 1.0676 1.0665 1.0802 1.0813 1.0743 1.0634 1.0833 1.0665 1.0813 1.0828 4.7282 6.8474 6.5297 1.0375 1.0541 1.0600 1.0404 1.0467 1.0618 1.0628 1.0953 1.0969 1.0991 1.0963 1.0966 1.0956 1.0979 1.0857 1.0894 1.0877 1.0963 1.0749 1.0939 1.0952 1.1145 0.0004 0.0024 0.0022 0.0041 0.0048 0.0099 0.0112 0.0086 0.0101 0.0282 0.0337 0.0435 0.1042 0.1187 0.1332 0.1871 0.1794 0.2230 0.2077 0.2596 0.2859 0.3754 0.3683 0.4068 0.3711 0.6185 0.6577 0.7150 0.5473 0.6664 0.8749 0.8312 0.9299 0.7038 0.7422 0.9041 0.9131 1.3892 0.7556 0.7569 2.1782 1.1103 0.9846 1.0692 1.1517 1.1886 1.6645 1.2526 1.4184 1.0075 1.5538 1.7431 1.2547 1.0664 1.2200 1.3266 1.3635 1.4800 1.5404 1.5372 1.4924 1.4824 1.4343 1.4026 1.3290 1.3327 1.3535 1.3638 1.3601 1.3559 1.3833 1.3643 1.3964 1.4007 7.6404 11.5131 11.0834 5.3370 5.4423 5.4763 5.3775 5.4150 5.5405 5.5534 5.8879 5.9144 5.9298 5.9240 5.9279 5.9739 5.9910 6.0221 6.0467 6.0497 6.1189 6.0439 6.1527 6.1821 6.6929 0.0031 0.0088 0.0879 0.3340 0.1320 0.4276 0.3266 0.3062 0.1598 1.0726 0.7833 0.0748 0.3896 0.9731 0.5924 0.5753 1.3967 1.4266 2.4892 3.5006 3.9470 2.5777 2.9947 9.4231 15.2158 3.1323 4.8543 0.6818 24.4471 16.9166 8.0707 4.4928 4.8284 71.2088 0.9630 6.9196 2.8183 2.7574 3.0126 10.6214 0.1351 0.9020 1.1937 28.3724 6.3066 5.5900 3.5835 6.2580 5.1064 0.7482 2.1284 3.5746 1.3145 0.8551 1.0482 0.5072 0.0656 0.0453 0.4620 1.2776 20.6499 24.3922 12.4195 3.2265 1.1597 3.8314 1.5440 2.9813 14.8693 30.0181 13.0881 7.8743 9.5142 20.7045 22.6069 1.8095 2.9995 34.7340 22.0087 30.3241 44.1318 26.6063 73.4363 81.2990 1.2261 0.9834 12.3771 82.9740 22.0812 27.1312 19.4309 8.0204 3.8024 76.0546 66.3659 1.9680 44.2190 36.0009 33.4392 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 -0.04 0.00 0.02 0.02 -0.02 -0.02 -0.06 0.02 0.04 0.07 0.00 0.05 0.12 -0.02 0.00 -0.02 -0.05 0.00 0.01 0.06 0.07 -0.12 -0.04 -0.02 0.02 -0.04 0.00 0.07 -0.07 -0.05 0.03 0.03 0.07 -0.02 0.13 -0.14 -0.08 0.07 0.02 -0.03 0.03 0.00 -0.08 0.00 -0.02 -0.11 -0.07 -0.04 -0.06 0.05 0.04 0.06 -0.08 0.20 0.23 0.01 -0.12 0.23 0.00 0.02 -0.01 -0.08 0.03 0.07 -0.11 -0.04 -0.03 0.00 -0.01 -0.03 0.17 -0.10 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