Gaussian 09 GINC-KIMIK2031 CBGUSER 000117191 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5664.inp" -scrdir="/scratch/" chk=000117191.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117191 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 9 13 10 14 13 14 13 15 29 14 35 36 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 16 30 31 32 33 34 1.4577 1.3896 1.4603 1.3854 1.2128 1.2129 1.3979 1.4874 1.0216 1.3907 1.0086 1.01 1.5453 1.5493 1.5489 1.536 1.5235 1.1095 1.1091 1.1071 1.1038 1.1038 1.107 1.0943 1.0971 1.0969 1.0997 1.0963 1.1 1.5255 1.1143 1.1176 1.0957 1.0983 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 13 15 14 14 35 8 8 8 9 9 10 7 7 7 12 12 17 1 1 1 7 7 19 2 2 2 7 7 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 5 5 5 16 16 30 15 15 15 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 29 29 35 36 36 9 10 11 10 11 11 12 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 16 30 31 30 31 31 32 33 34 33 34 34 116.6825 116.4239 118.141 117.2467 115.9037 120.1172 118.3901 116.6253 111.2445 111.2474 109.3186 106.4535 109.2564 109.2576 114.7569 108.5421 108.6033 109.3531 109.4103 105.792 108.6302 109.8986 102.1597 112.511 112.6864 110.4294 108.5287 102.048 109.9661 112.7383 112.5555 110.4629 112.1093 110.8182 110.9007 107.2349 107.2895 108.3039 112.2077 110.8029 112.1229 106.634 108.1593 106.6001 123.8116 107.8747 128.2596 124.6621 108.5222 126.8123 112.6692 106.8903 108.7547 110.8604 110.4294 107.0111 112.4645 111.6656 110.8838 107.4463 107.2246 106.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 15 15 29 29 13 13 13 29 29 29 35 35 36 36 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 17 17 17 18 18 18 5 5 5 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 13 13 10 10 10 14 14 13 13 13 13 15 15 15 15 15 15 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 7 19 20 3 5 7 21 22 4 6 1 3 1 3 16 30 31 16 30 31 2 4 2 4 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 -106.6662 16.8184 134.0591 -11.8289 165.6891 107.481 -133.2856 -16.0356 10.5688 -168.7957 158.782 -23.8444 12.4058 -170.2206 -88.7749 149.2111 33.9978 58.0443 -63.9696 -179.183 -9.637 171.0158 -164.1182 16.5347 59.3207 -63.3346 -177.9025 -59.1829 178.1618 63.5938 -179.9328 57.4119 -57.156 63.682 -58.2234 176.1306 -174.97 63.1246 -62.5214 -57.101 -179.0065 55.3475 -63.6322 -175.9135 58.3169 175.0217 62.7403 -63.0293 57.1536 -55.1278 179.1026 -179.9987 -60.2228 60.0991 -58.0481 61.7278 -177.9502 58.0463 177.8223 -61.8558 60.994 -179.9373 -60.9674 -176.7887 -57.72 61.2499 -61.3473 57.7214 176.6913 -58.8508 62.0366 -178.8989 60.8926 -178.22 -59.1555 179.3193 -59.7933 59.2713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8290 LenP2D= 26956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.26D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00070 0.00182 0.00256 0.00315 0.00419 0.00430 0.00462 0.00585 0.00776 0.01243 0.01589 0.01730 0.01797 0.01958 0.03441 0.04213 0.04632 0.04787 0.04881 0.05287 0.05344 0.05402 0.05451 0.05507 0.05529 0.05575 0.05637 0.05662 0.05838 0.06153 0.06820 0.07259 0.08303 0.09062 0.09609 0.11516 0.11689 0.12570 0.12741 0.13555 0.14003 0.14636 0.15304 0.15567 0.15710 0.15845 0.15979 0.15989 0.15998 0.16011 0.16047 0.16065 0.16126 0.16141 0.16592 0.20691 0.21463 0.21769 0.22076 0.23991 0.24719 0.25038 0.25139 0.25739 0.27665 0.27988 0.28680 0.29301 0.29902 0.30247 0.30965 0.32111 0.32135 0.32552 0.32686 0.32735 0.32996 0.33120 0.33298 0.33316 0.33795 0.33842 0.33936 0.33949 0.34032 0.34090 0.34153 0.34248 0.34305 0.35431 0.37567 0.42746 0.44028 0.45343 0.46179 0.46342 0.47245 0.47976 0.53417 0.81930 0.98628 RFO step: Lambda=-1.07469870D-08. 1 2 0.00069965 0.00000026 0.00000015 0.00000004 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 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 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 2.80079 2.67463 2.80315 2.66466 2.37889 2.37371 2.59869 2.77994 1.92918 2.60395 1.92166 1.91934 2.94818 2.93162 2.93128 2.93171 2.92273 2.09307 2.09393 2.08782 2.09081 2.09000 2.08785 2.09217 2.08552 2.08549 2.08739 2.08989 2.08760 2.91615 2.09285 2.08437 2.08994 2.08586 2.08895 2.03586 2.03666 2.13696 2.04709 2.09724 2.10269 2.07007 2.11033 1.94520 1.94519 1.90613 1.83828 1.91360 1.91447 2.03852 1.87300 1.87387 1.90741 1.90801 1.85424 1.92117 1.89269 1.84802 1.95960 1.92790 1.91081 1.92413 1.84193 1.89219 1.92967 1.95948 1.91242 1.94197 1.92429 1.92670 1.88440 1.88512 1.90008 1.95460 1.91357 1.95480 1.86928 1.89682 1.87093 2.17815 1.89760 2.20743 2.18621 1.90033 2.19664 1.96902 1.90579 1.85892 1.92248 1.92605 1.87847 1.94570 1.93091 1.92259 1.89012 1.88186 1.89101 -2.15703 -0.00706 2.04220 -0.01749 3.12357 2.11490 -2.08418 -0.03648 0.00098 3.13948 3.10035 -0.04179 0.02487 -3.11727 -1.93567 2.20371 0.17995 1.13798 -1.00584 -3.02959 -0.00904 3.12944 -3.13648 0.00201 1.00181 -1.14547 -3.13261 -1.04642 3.08948 1.10234 3.11874 0.97146 -1.01568 1.07530 -1.03499 3.10991 -3.09597 1.07692 -1.06136 -1.03728 3.13561 0.99733 -1.09822 -3.12821 1.01342 3.07304 1.04305 -1.09850 1.01494 -1.01505 3.12658 3.13621 -1.05665 1.04340 -1.01097 1.07936 -3.10378 0.99966 3.08998 -1.09315 1.06717 3.13959 -1.06899 -3.08659 -1.01417 1.06044 -1.06390 1.00852 3.08313 -1.05252 1.05189 -3.14094 1.08195 -3.09683 -1.00647 -3.12955 -1.02514 1.06521 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 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0.00011 0.00012 0.00011 0.00012 0.00013 0.00012 0.00010 0.00016 0.00012 0.00013 0.00019 0.00015 0.00010 0.00015 0.00012 2.80084 2.67456 2.80312 2.66466 2.37890 2.37369 2.59868 2.77990 1.92918 2.60396 1.92166 1.91936 2.94815 2.93160 2.93124 2.93172 2.92273 2.09306 2.09393 2.08782 2.09081 2.09001 2.08786 2.09218 2.08553 2.08550 2.08741 2.08989 2.08761 2.91618 2.09283 2.08435 2.08995 2.08587 2.08897 2.03580 2.03660 2.13696 2.04710 2.09716 2.10273 2.07006 2.11032 1.94518 1.94515 1.90617 1.83830 1.91362 1.91446 2.03848 1.87303 1.87388 1.90744 1.90798 1.85425 1.92113 1.89266 1.84800 1.95962 1.92796 1.91081 1.92411 1.84198 1.89218 1.92968 1.95948 1.91239 1.94194 1.92427 1.92671 1.88444 1.88511 1.90009 1.95460 1.91357 1.95481 1.86930 1.89682 1.87092 2.17818 1.89760 2.20740 2.18621 1.90032 2.19666 1.96908 1.90579 1.85891 1.92246 1.92602 1.87847 1.94573 1.93096 1.92251 1.89012 1.88186 1.89100 -2.15744 -0.00749 2.04175 -0.01716 3.12379 2.11502 -2.08403 -0.03634 0.00091 3.13937 3.09984 -0.04240 0.02548 -3.11676 -1.93467 2.20468 0.18093 1.13781 -1.00602 -3.02977 -0.00853 3.12991 -3.13680 0.00164 1.00196 -1.14534 -3.13251 -1.04626 3.08962 1.10245 3.11893 0.97162 -1.01555 1.07555 -1.03470 3.11015 -3.09577 1.07717 -1.06117 -1.03707 3.13587 0.99753 -1.09793 -3.12798 1.01368 3.07337 1.04332 -1.09821 1.01524 -1.01481 3.12685 3.13614 -1.05671 1.04335 -1.01104 1.07930 -3.10382 0.99963 3.08996 -1.09316 1.06725 3.13969 -1.06891 -3.08648 -1.01404 1.06055 -1.06378 1.00865 3.08324 -1.05242 1.05205 -3.14082 1.08208 -3.09664 -1.00632 -3.12945 -1.02499 1.06533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003264 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433378e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 9 13 10 14 13 14 13 15 29 14 35 36 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 16 30 31 32 33 34 1.4821 1.4154 1.4834 1.4101 1.2589 1.2561 1.3752 1.4711 1.0209 1.378 1.0169 1.0157 1.5601 1.5513 1.5512 1.5514 1.5466 1.1076 1.1081 1.1048 1.1064 1.106 1.1048 1.1071 1.1036 1.1036 1.1046 1.1059 1.1047 1.5432 1.1075 1.103 1.1059 1.1038 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 13 13 15 14 14 35 8 8 8 9 9 10 7 7 7 12 12 17 1 1 1 7 7 19 2 2 2 7 7 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 5 5 5 16 16 30 15 15 15 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 15 29 29 35 36 36 9 10 11 10 11 11 12 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 16 30 31 30 31 31 32 33 34 33 34 34 116.646 116.6921 122.4389 117.2896 120.1629 120.4755 118.6063 120.9131 111.4515 111.4512 109.2135 105.3255 109.6414 109.6912 116.7987 107.3151 107.3649 109.2868 109.3212 106.2403 110.0747 108.4432 105.884 112.277 110.4606 109.4813 110.2448 105.5348 108.4143 110.5617 112.27 109.5735 111.2668 110.2538 110.3916 107.9683 108.0092 108.8667 111.9906 109.6396 112.002 107.1021 108.6799 107.1964 124.7991 108.7244 126.4765 125.2606 108.8809 125.8582 112.8165 109.1935 106.5083 110.15 110.3547 107.6285 111.4801 110.6328 110.1562 108.2961 107.8228 108.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 15 15 29 29 13 13 13 29 29 29 35 35 36 36 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 17 17 17 18 18 18 5 5 5 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 9 9 9 13 13 10 10 10 14 14 13 13 13 13 15 15 15 15 15 15 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 7 19 20 3 5 7 21 22 4 6 1 3 1 3 16 30 31 16 30 31 2 4 2 4 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 -123.5885 -0.4043 117.0092 -1.0021 178.9673 121.175 -119.4147 -2.0901 0.0561 179.8792 177.6371 -2.3942 1.4247 -178.6066 -110.9055 126.2631 10.3106 65.2012 -57.6302 -173.5827 -0.5179 179.3039 -179.7069 0.1149 57.3994 -65.6305 -179.4852 -59.9557 177.0144 63.1597 178.6907 55.6608 -58.1939 61.6101 -59.3008 178.1848 -177.3859 61.7031 -60.8113 -59.4317 179.6574 57.143 -62.9234 -179.2335 58.0647 176.0724 59.7623 -62.9394 58.1518 -58.1583 179.1399 179.6917 -60.5415 59.7825 -57.9243 61.8425 -177.8335 57.2762 177.043 -62.6329 61.1443 179.8855 -61.2484 -176.8487 -58.1076 60.7586 -60.9571 57.784 176.6502 -60.3049 60.269 -179.9627 61.9911 -177.4351 -57.6667 -179.31 -58.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875994 0.000000 2.297269 5.936795 0.000000 5.943167 2.302513 6.151344 0.000000 2.253398 6.714217 2.350450 7.487429 0.000000 6.752250 2.253289 7.514607 2.329451 8.256944 0.000000 2.442999 2.443231 3.732562 3.739655 4.323167 4.354710 0.000000 2.974687 2.973320 3.538742 3.546675 4.127817 4.176643 1.545335 0.000000 1.457704 3.773026 2.745169 4.779898 3.597482 5.795380 1.549317 2.554119 0.000000 3.771412 1.460335 4.773547 2.750689 5.771050 3.601097 1.548931 2.553844 2.481730 0.000000 2.862348 2.861844 4.748113 4.755366 4.610994 4.651824 1.535979 2.513516 2.515802 2.515505 0.000000 3.650579 3.647695 3.237445 3.240742 4.554412 4.586355 2.584769 1.523520 3.081256 3.079762 3.907666 0.000000 1.389629 5.769074 1.212758 6.408681 1.397934 7.438352 3.373700 3.343994 2.423882 4.672401 4.036659 3.576623 0.000000 5.770511 1.385376 6.403843 1.212863 7.401695 1.390677 3.375028 3.350652 4.671655 2.419184 4.039560 3.578497 6.432634 0.000000 3.617183 8.068443 2.909849 8.611488 1.487398 9.526167 5.699894 5.355209 4.878218 7.090511 6.089886 5.498915 2.475465 8.649693 0.000000 4.247486 9.022895 3.711686 9.683982 2.507661 10.674041 6.590085 6.524958 5.515441 7.916743 6.910255 6.685382 3.302275 9.723156 1.525464 0.000000 2.640487 3.950011 3.238274 4.631864 3.275530 5.085135 2.170164 1.109532 2.806744 3.503634 2.712086 2.161603 2.807062 4.398328 4.495100 5.743441 0.000000 3.949883 2.641298 4.623035 3.251373 5.024493 3.340082 2.170634 1.109085 3.504009 2.809482 2.710766 2.162007 4.388785 2.821879 6.251736 7.482467 1.769440 0.000000 2.109325 4.144291 2.282839 4.613394 3.855254 6.038765 2.222521 2.825935 1.107141 2.774252 3.501947 2.758539 2.489018 4.789666 4.911612 5.546471 3.189320 3.847185 0.000000 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-55.3300 -7.7631 -8.8357 -9.9369 -5.8063 -4568.2330 -509.4709 -751.7658 130.1907 -100.9276 -130.1247 -46.9156 18.0795 -57.4171 -946.0999 -1119.8064 -195.9690 -40.0982 6.1634 -53.3249 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964960 0.000000 2.370990 6.189030 0.000000 6.153873 2.368791 6.541666 0.000000 2.268021 7.062194 2.352464 7.996887 0.000000 7.057868 2.268169 8.053212 2.346144 9.003101 0.000000 2.486317 2.489754 3.975285 3.943844 4.587762 4.587045 0.000000 3.007375 3.024705 3.958043 3.886378 4.546422 4.558969 1.560107 0.000000 1.482116 3.801746 2.813637 4.902248 3.641290 5.958279 1.551347 2.571159 0.000000 3.799713 1.483363 4.908173 2.817523 5.953778 3.643370 1.551166 2.571005 2.466744 0.000000 2.944199 2.935764 5.017475 4.981211 4.960478 4.940780 1.551395 2.536489 2.536035 2.536664 0.000000 3.666057 3.732654 3.620570 3.608684 4.845509 4.935129 2.646095 1.546644 3.134018 3.158058 3.969575 0.000000 1.415352 6.004906 1.258854 6.791183 1.375165 7.977522 3.575198 3.668713 2.466058 4.792022 4.278302 3.825335 0.000000 5.982799 1.410075 6.815416 1.256115 7.950223 1.377951 3.555905 3.642565 4.785571 2.463291 4.247318 3.871046 6.834316 0.000000 3.677079 8.369012 2.922021 9.074915 1.471084 10.227855 5.931224 5.712692 4.945883 7.244289 6.403995 5.738244 2.495079 9.150059 0.000000 4.569619 9.478611 3.937540 10.293705 2.511185 11.460255 7.002345 7.019640 5.844528 8.269423 7.350353 7.117827 3.525384 10.351604 1.543161 0.000000 2.673336 3.990494 3.760971 4.984954 3.817278 5.511069 2.165481 1.107604 2.824949 3.505496 2.697797 2.179573 3.225128 4.698322 4.965024 6.301949 0.000000 3.992344 2.668901 5.060221 3.624711 5.523269 3.795658 2.166473 1.108059 3.507083 2.804677 2.719931 2.180356 4.739747 3.150157 6.688162 8.015789 1.772299 0.000000 2.110305 4.141204 2.286373 4.685080 3.828382 6.143699 2.219639 2.844843 1.104826 2.738305 3.517948 2.816347 2.475932 4.856374 4.917289 5.858065 3.229560 3.847960 0.000000 2.078081 4.064565 3.509344 5.353383 4.204055 6.312076 2.197913 3.533443 1.106411 2.704350 2.759618 4.164506 3.132146 5.164948 5.518255 6.178368 3.812742 4.343348 1.805580 0.000000 4.065534 2.074204 5.327147 3.541582 6.309118 4.204469 2.198719 3.533911 2.696511 1.105979 2.770027 4.177405 5.159636 3.140636 7.640529 8.502253 4.342612 3.803453 3.076256 2.460256 0.000000 4.140744 2.111027 4.689005 2.293935 6.133682 3.831175 2.219402 2.834939 2.748811 1.104840 3.518320 2.832974 4.859807 2.475179 7.291726 8.352919 3.849767 3.184001 2.556669 3.104614 1.806265 0.000000 3.296903 3.271363 5.447213 5.427079 5.397051 5.361292 2.208741 3.515352 2.778661 2.774352 1.107126 4.830562 4.704047 4.671416 6.864781 7.627661 3.727446 3.741594 3.805975 2.540698 2.546963 3.807681 0.000000 2.602799 3.960165 4.825849 5.879597 4.282979 5.861322 2.193216 2.780137 2.793841 3.501088 1.103612 4.237827 3.879779 5.200619 5.717384 6.640642 2.476861 3.080591 3.815079 3.119818 3.774388 4.375992 1.788167 0.000000 3.961816 2.603266 5.922977 4.782695 5.872380 4.262493 2.194962 2.775916 3.502022 2.803339 1.103593 4.248758 5.229641 3.847355 7.284644 8.307308 3.038537 2.495190 4.377440 3.770488 3.145720 3.817833 1.788616 1.795428 0.000000 4.400731 3.330149 4.297284 2.639657 5.787185 4.301872 2.950696 2.211717 3.535394 2.879415 4.358499 1.104597 4.648557 3.155432 6.687903 8.012498 3.113048 2.552834 3.091721 4.416410 3.904307 2.269628 5.103768 4.859917 4.533473 0.000000 4.425465 4.481456 4.207992 4.160798 5.231347 5.312281 3.577498 2.182880 4.133201 4.148372 4.719223 1.105924 4.412375 4.438257 5.954053 7.427469 2.498951 2.497617 3.841037 5.198141 5.206480 3.844551 5.680229 4.853587 4.858778 1.778114 0.000000 3.236200 4.473806 2.621625 4.340757 4.166336 5.889075 2.951690 2.211946 2.853156 3.575760 4.345377 1.104710 3.066180 4.719474 4.939135 6.273482 2.551039 3.113900 2.268121 3.891445 4.440012 3.148386 5.094537 4.497105 4.858073 1.795040 1.779285 0.000000 2.338219 7.067735 3.224960 8.274441 1.020879 9.033706 4.605037 4.666168 3.819265 6.056156 4.647587 5.262719 2.054409 8.072855 2.171513 2.901406 3.840199 5.539541 4.270805 4.273018 6.350200 6.411088 5.037320 3.815677 5.533637 6.221928 5.655061 4.751052 0.000000 4.297812 8.770186 3.723080 9.481339 2.112310 10.504455 6.382322 5.945616 5.610880 7.774344 6.762480 6.001964 3.239807 9.513457 1.107489 2.187540 5.071147 6.820287 5.643320 6.279942 8.265765 7.859505 7.335735 5.981886 7.537808 7.025759 6.032093 5.319047 2.529476 0.000000 3.909754 8.321897 2.445740 8.744303 2.074328 10.107850 5.975905 5.670653 4.947171 7.155408 6.698259 5.403164 2.532088 8.968004 1.102999 2.186788 5.063053 6.686360 4.674072 5.590887 7.606600 7.035488 7.195524 6.153434 7.570298 6.280669 5.593331 4.487327 3.005150 1.784103 0.000000 4.775379 9.717076 4.663372 10.755480 2.803302 11.732721 7.228273 7.319103 6.150781 8.567453 7.342800 7.630422 3.991317 10.690519 2.203259 1.105949 6.523117 8.254282 6.351030 6.403422 8.746165 8.785370 7.564896 6.532239 8.279760 8.561956 7.950426 6.885076 2.791813 2.561715 3.113543 0.000000 4.455226 9.334497 3.725669 10.121297 2.789136 11.393965 6.893265 7.108279 5.576014 8.031045 7.312196 7.170016 3.455990 10.222474 2.190917 1.103787 6.526813 8.154904 5.524078 5.761270 8.152887 8.072173 7.463732 6.718560 8.335624 7.963835 7.617951 6.263345 3.253708 3.105918 2.527938 1.791065 0.000000 5.582790 10.426164 4.657744 11.105759 3.457234 12.350751 7.968036 7.872265 6.820876 9.218861 8.381678 7.835609 4.434272 11.231909 2.186074 1.105426 7.143171 8.864270 6.736667 7.198232 9.494397 9.231185 8.700328 7.668319 9.316416 8.731572 8.048858 6.953038 3.903116 2.513848 2.536220 1.787028 1.791214 0.000000 7.131005 2.394190 8.394307 3.240847 9.107724 1.016898 4.671359 4.753165 6.119699 3.876100 4.694605 5.411013 8.169416 2.086662 10.396356 11.592092 5.596631 3.910002 6.476185 6.402398 4.319706 4.320488 5.056270 5.592424 3.864804 4.936272 5.796684 6.372605 9.023730 10.643147 10.382648 11.770290 11.553586 12.522155 0.000000 7.910515 3.215509 8.729028 2.603121 9.787809 1.015671 5.469525 5.291551 6.801904 4.500873 5.916771 5.455983 8.744357 2.066521 10.954341 12.230403 6.249473 4.510353 6.882544 7.198222 5.085745 4.513282 6.367093 6.810381 5.238142 4.726791 5.706926 6.426461 9.870584 11.204518 10.769860 12.550030 12.175597 13.083428 1.768299 0.000000 1.4226065 0.1893468 0.1804785 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= 194 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8165 LenP2D= 26304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.71D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.036477657152 -801.982936008275 0.053541648876 -802.323660668869 -0.340724660594 -802.357237554300 -0.033576885430 -802.481500018842 -0.124262464542 -802.486891053821 -0.005391034980 -802.487214521593 -0.000323467772 -802.487276506562 -0.000061984969 -802.487279527386 -0.000003020824 -802.487407068123 -0.000127540737 -802.487407241497 -0.000000173374 -802.487407450210 -0.000000208712 -802.487407652385 -0.000000202175 -802.487407668195 -0.000000015810 -802.487407669020 -0.000000000825 -802.487407669048 -0.000000000028 -802.487407669093 -0.000000000045 -802.487407669 17 7.993798055744e+02 -4.289038087452e+03 1.481230178501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95218467e-01 3.23565681e-01 -1.55982061e+00 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 8 8 8 8 7 7 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 -0.003708861 0.000529545 -0.012659184 0.003835838 0.002529245 -0.011119436 -0.001302971 -0.009903275 0.063229945 -0.001306750 -0.010007632 0.061652910 -0.008466404 -0.010133326 0.016891509 0.002677901 -0.006080772 0.004713541 0.001469102 -0.010738599 -0.002494338 -0.001103507 0.005137459 -0.001658788 0.004424618 -0.004706968 -0.002181966 -0.003085822 -0.005261748 -0.002886437 -0.000667469 0.004082346 -0.004289598 -0.000029045 -0.002737031 0.011853810 -0.013917000 0.021779421 -0.059104261 0.015653351 0.021332957 -0.049956472 0.006283358 0.015329975 0.002940366 -0.004683840 -0.005467002 0.002032395 0.001277030 -0.000864949 -0.001128492 -0.000640538 -0.000845746 -0.001303714 0.000015527 -0.000388400 -0.002177899 0.007897421 -0.001751699 0.001814772 -0.007329229 -0.003375519 0.001648319 0.000370676 -0.000224974 -0.002107707 0.001004115 -0.007777782 -0.003630469 -0.003798604 0.001964723 -0.000037632 0.003410683 0.002899934 -0.000011720 0.001946809 0.000398396 0.000651360 -0.000685574 0.005976131 0.002048033 -0.001872918 0.000069713 0.000525158 0.004752979 0.000089879 -0.001202231 -0.000196172 -0.004473642 0.002379373 0.001506727 -0.000930748 -0.009882864 -0.000699987 0.001025284 -0.007034298 0.003270073 -0.003227614 0.001646849 -0.004527544 0.002280633 0.002857036 -0.003670905 -0.000459017 -0.009652894 0.001896934 0.003930803 0.007635023 0.063229945 0.012812482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.503652339724 -802.503710823598 -0.000058483874 -802.503711023696 -0.000000200098 -802.503711037164 -0.000000013468 -802.503711208839 -0.000000171676 -802.503711217483 -0.000000008644 -802.503711217676 -0.000000000193 -802.503711217705 -0.000000000029 -802.503711217717 -0.000000000012 -802.503711218 9 7.986817831899e+02 -4.222584895464e+03 1.448470892731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.796078 -18.792461 -18.744392 -18.740303 -14.027687 -14.027475 -10.048505 -10.039764 -9.947107 -9.945512 -9.938485 -9.916673 -9.893756 -9.882942 -9.876430 -9.862168 -1.002658 -0.998021 -0.923935 -0.919300 -0.850607 -0.838378 -0.748295 -0.693513 -0.657426 -0.638367 -0.623887 -0.580376 -0.555589 -0.545583 -0.534350 -0.509893 -0.487216 -0.469146 -0.461972 -0.439967 -0.429714 -0.423036 -0.404191 -0.390937 -0.384722 -0.382890 -0.377485 -0.367692 -0.361824 -0.353164 -0.346628 -0.340420 -0.332241 -0.330904 -0.312353 -0.309917 -0.298255 -0.295171 -0.277721 -0.275807 -0.270911 -0.245297 -0.236918 -0.235287 -0.228624 -0.225770 -0.216476 -0.004816 -0.000207 0.024511 0.057846 0.070403 0.086174 0.093228 0.097834 0.102442 0.107884 0.111512 0.115353 0.124077 0.134973 0.146556 0.149850 0.152174 0.155601 0.159561 0.164459 0.166914 0.169539 0.173828 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31.477275 41.519813 41.531998 41.537222 41.545518 29.116363 29.116351 29.117699 29.117738 22.046188 22.045916 15.960688 15.959789 15.958002 15.957981 15.959600 15.959534 15.957381 15.958009 15.956202 15.956816 2.422831 2.410198 2.768426 2.759156 2.033863 2.077083 1.465991 1.514050 1.409675 1.721656 1.441626 1.565585 1.559804 1.517800 1.629411 1.536099 1.635303 1.421851 1.633699 1.262364 1.249558 1.310742 1.213490 1.544953 1.770152 1.727926 2.014475 1.435778 1.209919 1.289223 1.247175 1.346986 1.251045 1.405769 1.117199 1.304626 1.500677 2.085168 1.432646 1.242851 1.486026 2.135759 2.056079 2.225507 2.427203 2.420701 1.958535 2.414068 2.407531 2.118083 1.682417 1.448571 1.333667 1.804915 1.200715 1.042721 1.374247 1.186118 1.341692 1.545280 1.577656 1.201663 1.849441 1.499622 1.121734 1.102344 1.113262 1.130070 1.445510 1.325222 1.098278 1.345368 1.588100 1.303168 1.359122 1.085031 1.338018 1.268619 1.524281 1.465811 1.518718 1.345026 1.363556 1.456043 1.825103 1.473629 1.509746 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N 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 -0.291137 -0.279419 -0.250978 -0.247923 -0.361648 -0.611304 0.423595 -0.441819 -0.435779 -0.430486 -0.742036 -0.773940 0.297151 0.280558 -0.367379 -0.662884 0.219045 0.215864 0.256416 0.219989 0.221043 0.259293 0.203196 0.231888 0.231203 0.263190 0.210858 0.262922 0.305748 0.219303 0.249523 0.209338 0.239365 0.224015 0.326588 0.326640 0.00000 -14.02747 -10.04851 -10.03976 -9.94711 -9.94551 -9.93849 -9.91667 -9.89376 -9.88294 -9.87643 -9.86217 -1.00266 -0.99802 -0.92394 -0.91930 -0.85061 -0.83838 -0.74829 -0.69351 -0.65743 -0.63837 -0.62389 -0.58038 -0.55559 -0.54558 -0.53435 -0.50989 -0.48722 -0.46915 -0.46197 -0.43997 -0.42971 -0.42304 -0.40419 -0.39094 -0.38472 -0.38289 -0.37749 -0.36769 -0.36182 -0.35316 -0.34663 -0.34042 -0.33224 -0.33090 -0.31235 -0.30992 -0.29825 -0.29517 -0.27772 -0.27581 -0.27091 -0.24530 -0.23692 -0.23529 -0.22862 -0.22577 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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 -18.79608 -18.79246 -18.74439 -18.74030 -14.02769 -14.02747 -10.04851 -10.03976 -9.94711 -9.94551 -9.93849 -9.91667 -9.89376 -9.88294 -9.87643 -9.86217 -1.00266 -0.99802 -0.92394 -0.91930 -0.85061 -0.83838 -0.74829 -0.69351 -0.65743 -0.63837 -0.62389 -0.58038 -0.55559 -0.54558 -0.53435 -0.50989 -0.48722 -0.46915 -0.46197 -0.43997 -0.42971 -0.42304 -0.40419 -0.39094 -0.38472 -0.38289 -0.37749 -0.36769 -0.36182 -0.35316 -0.34663 -0.34042 -0.33224 -0.33090 -0.31235 -0.30992 -0.29825 -0.29517 -0.27772 -0.27581 -0.27091 -0.24530 -0.23692 -0.23529 -0.22862 -0.22577 -0.21648 -0.00482 -0.00021 0.02451 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13235 0.85937 0.94365 0.89916 1.00948 1.25595 1.16069 0.22729 0.45505 0.37285 1.13236 0.85937 0.94520 0.89338 1.05780 1.21126 1.15763 0.27076 0.41208 0.36292 1.13251 0.85921 0.97156 0.85485 1.25013 1.10107 1.03451 0.44095 0.40447 0.24691 1.13252 0.85920 0.97302 0.85110 1.22543 1.12458 1.03446 0.43574 0.41101 0.23806 1.15910 0.83126 0.82144 0.69219 0.97786 1.15974 0.98879 0.14184 0.42083 0.17667 1.15906 0.83139 0.82299 0.70969 1.02522 1.13590 0.99665 0.28347 0.44431 0.20870 1.17440 0.81401 0.72976 0.47794 0.83942 0.85864 0.86914 -0.03807 -0.02294 -0.05047 1.17430 0.81421 0.72102 0.65405 0.92657 0.86175 0.86565 0.17189 0.14780 0.05929 1.17441 0.81406 0.73896 0.67580 0.71811 0.88999 0.97504 0.02983 0.14826 0.20635 1.17441 0.81407 0.73965 0.67446 0.74868 0.85684 0.97701 0.04120 0.13660 0.20852 1.17425 0.81426 0.72368 0.70800 0.93410 0.91861 0.85496 0.23285 0.22967 0.13276 1.17421 0.81434 0.71896 0.71968 0.93740 0.92093 0.85811 0.24829 0.23125 0.13245 1.17454 0.81438 0.80156 0.13008 0.82881 0.79511 0.83959 0.07610 0.13774 0.09176 1.17457 0.81441 0.80441 0.13044 0.81521 0.79385 0.84341 0.10234 0.12905 0.09128 1.17431 0.81433 0.73255 0.61916 0.79699 0.92553 0.91112 0.04806 0.15678 0.16727 1.17426 0.81439 0.72764 0.67219 0.88564 0.90530 0.91398 0.15530 0.19360 0.20467 0.51331 0.28163 0.51339 0.28288 0.50740 0.23408 0.51556 0.27554 0.51554 0.27280 0.50735 0.23398 0.51129 0.29040 0.50963 0.26115 0.50970 0.26188 0.50982 0.23846 0.51069 0.28174 0.50995 0.23702 0.49137 0.19091 0.51465 0.26901 0.50861 0.23657 0.51046 0.28438 0.50899 0.25676 0.50881 0.27235 0.48751 0.17678 0.48802 0.17144 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 O O O O N N 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 -0.315838 -0.302781 -0.296159 -0.285129 -0.369735 -0.617396 0.348175 -0.396532 -0.370823 -0.371444 -0.723133 -0.755638 0.310336 0.301036 -0.346116 -0.646978 0.205055 0.203730 0.258515 0.208902 0.211657 0.258665 0.198307 0.229217 0.228416 0.251716 0.207567 0.253026 0.317724 0.216340 0.254821 0.205156 0.234248 0.218840 0.335710 0.340543 0.00000 -2.02929358e-01 6.96816628e-01 -1.66325885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5158 1.7711 -4.2276 4.6125 -68.5881 -93.4191 -106.2403 3.4544 -4.5230 1.0350 20.8278 -4.0033 -16.8245 3.4544 -4.5230 1.0350 35.4505 -34.8443 -47.1501 18.0788 69.0725 -59.6579 -10.2381 -4.0042 -11.9565 -3.6242 -5057.9168 -455.8348 -780.8989 135.6901 -119.9357 -171.0572 -34.7430 20.5976 -41.5448 -1080.1450 -1259.2033 -195.6032 -21.0397 14.0508 -62.6684 0 -802.5037112 5.061E-9 9.024E-6 15.4849322,-2.9763334,-12.5085987,2.5682429,-3.362703,0.769533 C01 [X(C10H20N2O4)] -0.2029294 0.6968166 -1.6632588 @ -0.000026962 0.000009466 0.000006270 -0.000003734 0.000002917 0.000002878 -0.000004357 0.000007214 -0.000001979 -0.000000974 0.000012813 -0.000021795 -0.000000716 0.000011712 0.000016556 0.000006861 -0.000015661 -0.000011210 -0.000002599 -0.000001308 0.000007092 -0.000001368 -0.000003669 -0.000003445 0.000012700 -0.000005584 0.000009419 0.000011367 0.000009860 -0.000000499 0.000001195 -0.000002966 0.000000294 0.000001312 0.000000195 -0.000007882 0.000028793 -0.000021557 -0.000014692 -0.000025046 -0.000012356 0.000038268 0.000013002 0.000001768 -0.000015261 0.000004123 -0.000002178 -0.000004125 -0.000000464 0.000000125 -0.000004125 0.000001049 0.000000480 -0.000000758 -0.000002121 0.000002722 0.000004943 -0.000002307 -0.000000677 0.000006289 -0.000000246 -0.000001522 0.000004018 -0.000001628 0.000005630 0.000009451 0.000005753 -0.000011614 0.000003739 -0.000002331 -0.000002157 0.000000175 0.000005988 -0.000001047 -0.000002498 0.000006362 0.000002675 0.000001880 -0.000003157 0.000007415 -0.000003814 -0.000003154 0.000003555 0.000001677 -0.000008040 -0.000006139 -0.000004473 -0.000004375 -0.000003329 -0.000002164 -0.000001235 0.000003111 -0.000011370 -0.000001190 -0.000006590 -0.000009303 -0.000001935 -0.000008258 -0.000000955 -0.000004387 0.000002379 0.000000736 0.000000878 0.000009009 -0.000001122 0.000002942 0.000013564 0.000007786 212.11799999999988 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000117191 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16818.inp" -scrdir="/scratch/" chk=000117191-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117191 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000065 0.116604 0.028793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.9284872422 200 464 200 63 63 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 36 36 36 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964960 0.000000 2.370990 6.189030 0.000000 6.153873 2.368791 6.541666 0.000000 2.268022 7.062194 2.352465 7.996888 0.000000 7.057869 2.268169 8.053212 2.346145 9.003101 0.000000 2.486317 2.489753 3.975285 3.943844 4.587763 4.587044 0.000000 3.007375 3.024704 3.958043 3.886377 4.546423 4.558969 1.560108 0.000000 1.482116 3.801745 2.813637 4.902248 3.641290 5.958279 1.551347 2.571160 0.000000 3.799713 1.483362 4.908174 2.817524 5.953779 3.643369 1.551166 2.571005 2.466744 0.000000 2.944199 2.935764 5.017475 4.981212 4.960478 4.940781 1.551395 2.536490 2.536034 2.536664 0.000000 3.666057 3.732653 3.620570 3.608684 4.845509 4.935129 2.646095 1.546643 3.134017 3.158058 3.969575 0.000000 1.415352 6.004905 1.258855 6.791183 1.375166 7.977522 3.575198 3.668714 2.466058 4.792022 4.278302 3.825335 0.000000 5.982800 1.410075 6.815416 1.256116 7.950223 1.377951 3.555904 3.642565 4.785570 2.463291 4.247318 3.871046 6.834316 0.000000 3.677079 8.369012 2.922022 9.074916 1.471083 10.227856 5.931225 5.712693 4.945884 7.244289 6.403995 5.738245 2.495080 9.150060 0.000000 4.569619 9.478610 3.937540 10.293705 2.511185 11.460255 7.002345 7.019641 5.844529 8.269423 7.350353 7.117827 3.525384 10.351604 1.543160 0.000000 2.673336 3.990493 3.760971 4.984955 3.817277 5.511069 2.165482 1.107604 2.824949 3.505497 2.697797 2.179572 3.225127 4.698323 4.965024 6.301949 0.000000 3.992344 2.668902 5.060221 3.624712 5.523269 3.795659 2.166473 1.108059 3.507083 2.804678 2.719931 2.180356 4.739747 3.150157 6.688163 8.015788 1.772299 0.000000 2.110305 4.141203 2.286373 4.685080 3.828383 6.143699 2.219639 2.844843 1.104826 2.738305 3.517948 2.816347 2.475932 4.856374 4.917290 5.858065 3.229560 3.847960 0.000000 2.078081 4.064564 3.509344 5.353383 4.204055 6.312075 2.197913 3.533443 1.106411 2.704350 2.759617 4.164506 3.132145 5.164948 5.518255 6.178369 3.812742 4.343348 1.805580 0.000000 4.065534 2.074204 5.327147 3.541583 6.309119 4.204470 2.198719 3.533911 2.696511 1.105979 2.770027 4.177405 5.159636 3.140636 7.640529 8.502253 4.342613 3.803454 3.076256 2.460256 0.000000 4.140744 2.111026 4.689004 2.293936 6.133682 3.831175 2.219401 2.834938 2.748810 1.104840 3.518319 2.832974 4.859807 2.475179 7.291726 8.352918 3.849767 3.184001 2.556669 3.104613 1.806265 0.000000 3.296903 3.271363 5.447214 5.427080 5.397052 5.361293 2.208741 3.515353 2.778661 2.774352 1.107127 4.830562 4.704047 4.671416 6.864782 7.627661 3.727446 3.741595 3.805975 2.540698 2.546963 3.807681 0.000000 2.602799 3.960165 4.825849 5.879597 4.282979 5.861322 2.193216 2.780137 2.793840 3.501088 1.103612 4.237826 3.879778 5.200619 5.717384 6.640642 2.476861 3.080591 3.815078 3.119818 3.774388 4.375992 1.788168 0.000000 3.961816 2.603267 5.922977 4.782695 5.872380 4.262493 2.194962 2.775917 3.502022 2.803339 1.103593 4.248758 5.229640 3.847355 7.284644 8.307308 3.038537 2.495191 4.377440 3.770488 3.145720 3.817833 1.788616 1.795428 0.000000 4.400731 3.330149 4.297284 2.639657 5.787185 4.301872 2.950695 2.211717 3.535394 2.879416 4.358499 1.104597 4.648557 3.155432 6.687903 8.012498 3.113049 2.552834 3.091721 4.416410 3.904307 2.269627 5.103768 4.859916 4.533473 0.000000 4.425466 4.481455 4.207992 4.160798 5.231348 5.312281 3.577499 2.182880 4.133201 4.148372 4.719224 1.105925 4.412376 4.438257 5.954054 7.427469 2.498951 2.497617 3.841037 5.198141 5.206480 3.844551 5.680229 4.853587 4.858778 1.778114 0.000000 3.236200 4.473805 2.621625 4.340756 4.166336 5.889076 2.951690 2.211946 2.853156 3.575760 4.345377 1.104709 3.066180 4.719474 4.939136 6.273482 2.551039 3.113900 2.268122 3.891445 4.440012 3.148385 5.094538 4.497105 4.858073 1.795039 1.779285 0.000000 2.338219 7.067735 3.224961 8.274441 1.020880 9.033707 4.605038 4.666168 3.819265 6.056157 4.647587 5.262718 2.054410 8.072855 2.171513 2.901406 3.840198 5.539541 4.270806 4.273018 6.350201 6.411088 5.037320 3.815677 5.533637 6.221928 5.655061 4.751053 0.000000 4.297812 8.770186 3.723080 9.481339 2.112309 10.504456 6.382323 5.945617 5.610880 7.774345 6.762481 6.001964 3.239808 9.513458 1.107489 2.187540 5.071147 6.820287 5.643321 6.279943 8.265765 7.859505 7.335735 5.981885 7.537808 7.025759 6.032094 5.319048 2.529475 0.000000 3.909754 8.321896 2.445740 8.744303 2.074327 10.107849 5.975905 5.670652 4.947171 7.155408 6.698258 5.403164 2.532088 8.968003 1.102999 2.186788 5.063052 6.686360 4.674072 5.590887 7.606599 7.035487 7.195524 6.153433 7.570298 6.280669 5.593331 4.487327 3.005150 1.784103 0.000000 4.775379 9.717076 4.663373 10.755480 2.803302 11.732721 7.228274 7.319104 6.150782 8.567453 7.342800 7.630422 3.991317 10.690519 2.203259 1.105949 6.523117 8.254282 6.351030 6.403422 8.746165 8.785370 7.564896 6.532239 8.279761 8.561956 7.950427 6.885077 2.791813 2.561714 3.113543 0.000000 4.455227 9.334497 3.725670 10.121297 2.789136 11.393965 6.893266 7.108280 5.576015 8.031046 7.312196 7.170016 3.455991 10.222475 2.190916 1.103787 6.526813 8.154904 5.524079 5.761271 8.152888 8.072173 7.463732 6.718560 8.335624 7.963835 7.617952 6.263346 3.253708 3.105918 2.527939 1.791065 0.000000 5.582790 10.426164 4.657745 11.105759 3.457234 12.350752 7.968036 7.872266 6.820877 9.218861 8.381678 7.835609 4.434272 11.231909 2.186074 1.105427 7.143171 8.864270 6.736668 7.198233 9.494397 9.231185 8.700328 7.668319 9.316416 8.731572 8.048858 6.953039 3.903116 2.513848 2.536221 1.787028 1.791214 0.000000 7.131005 2.394190 8.394306 3.240847 9.107724 1.016898 4.671359 4.753165 6.119699 3.876100 4.694605 5.411013 8.169416 2.086662 10.396356 11.592092 5.596631 3.910002 6.476185 6.402397 4.319706 4.320488 5.056270 5.592424 3.864804 4.936272 5.796683 6.372605 9.023730 10.643147 10.382648 11.770291 11.553587 12.522155 0.000000 7.910515 3.215509 8.729028 2.603121 9.787809 1.015671 5.469525 5.291550 6.801904 4.500873 5.916771 5.455983 8.744357 2.066521 10.954341 12.230403 6.249473 4.510353 6.882543 7.198221 5.085745 4.513282 6.367093 6.810381 5.238142 4.726791 5.706926 6.426460 9.870584 11.204518 10.769860 12.550030 12.175597 13.083428 1.768299 0.000000 C10H20N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,8,15,10,9,14,13,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s1s3s5;s2s4s6;s5;s15;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4226064 0.1893468 0.1804785 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8165 LenP2D= 26304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.71D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.052600274521 -801.906043166676 0.146557107845 -802.306208496818 -0.400165330142 -802.350776285443 -0.044567788625 -802.487406903257 -0.136630617814 -802.502730986553 -0.015324083296 -802.503410597193 -0.000679610641 -802.503513669244 -0.000103072051 -802.503517844858 -0.000004175614 -802.503752474811 -0.000234629953 -802.503752635261 -0.000000160450 -802.503752848972 -0.000000213711 -802.503753037786 -0.000000188814 -802.503753066621 -0.000000028835 -802.503753068338 -0.000000001717 -802.503753068446 -0.000000000108 -802.503753068430 0.000000000015 -802.503753068 17 7.986814458702e+02 -4.222584292405e+03 1.448470606224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085806. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.49D+02 4.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 9.66D+01 2.00D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 4.16D-01 6.39D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 1.38D-04 1.02D-03. 54 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 9.30D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 7.46D-13 1.08D-07. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.05D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.264 0.209 125.782 -0.166 4.037 108.860 231.660 0.580 233.302 -1.846 29.024 187.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2078.199S Tue Oct 3 17:12:36 2017 -18.79608 -18.79248 -18.74438 -18.74032 -14.02768 -14.02749 -10.04849 -10.03979 -9.94711 -9.94552 -9.93849 -9.91668 -9.89376 -9.88294 -9.87643 -9.86216 -1.00266 -0.99803 -0.92393 -0.91931 -0.85061 -0.83838 -0.74830 -0.69352 -0.65742 -0.63837 -0.62389 -0.58038 -0.55559 -0.54558 -0.53436 -0.50989 -0.48722 -0.46915 -0.46197 -0.43997 -0.42972 -0.42304 -0.40420 -0.39094 -0.38472 -0.38289 -0.37749 -0.36770 -0.36182 -0.35317 -0.34663 -0.34042 -0.33224 -0.33090 -0.31235 -0.30992 -0.29825 -0.29518 -0.27772 -0.27581 -0.27091 -0.24530 -0.23691 -0.23529 -0.22862 -0.22578 -0.21648 -0.00481 -0.00022 0.02449 0.05783 0.07040 0.08617 0.09323 0.09784 0.10246 0.10789 0.11153 0.11535 0.12407 0.13498 0.14656 0.14984 0.15217 0.15563 0.15959 0.16447 0.16691 0.16954 0.17382 0.17830 0.18382 0.19097 0.19544 0.19875 0.20248 0.20689 0.22241 0.23164 0.23525 0.25036 0.25516 0.25815 0.26618 0.27378 0.27675 0.28040 0.29043 0.29614 0.30580 0.31210 0.32610 0.33825 0.34733 0.35625 0.36686 0.37267 0.37907 0.38931 0.39861 0.40060 0.41194 0.42086 0.43403 0.45314 0.46574 0.48871 0.49536 0.50296 0.50621 0.51853 0.52687 0.54811 0.56342 0.56815 0.59368 0.60104 0.60845 0.61693 0.62862 0.66468 0.73815 0.73862 0.75958 0.78817 0.79893 0.80279 0.82048 0.83940 0.84753 0.87576 0.88244 0.89549 0.90240 0.92187 0.93717 0.94503 0.98377 0.98592 0.99879 1.00756 1.01627 1.03206 1.05345 1.07016 1.07964 1.08066 1.10184 1.12620 1.13866 1.15330 1.19167 1.19201 1.20066 1.20389 1.21692 1.24032 1.28023 1.29172 1.30564 1.35122 1.38716 1.40815 1.43480 1.66435 1.68235 1.73648 1.79148 22.34669 22.36554 22.46649 22.51714 22.60268 22.61235 22.61927 22.65048 22.67693 22.68562 31.43863 31.47726 41.51981 41.53198 41.53724 41.54551 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 O O O O N N 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 -0.315759 -0.302881 -0.296081 -0.285262 -0.369637 -0.617329 0.348161 -0.396441 -0.370752 -0.371428 -0.723358 -0.755563 0.309984 0.301234 -0.346015 -0.646986 0.205066 0.203682 0.258508 0.208876 0.211652 0.258629 0.198344 0.229278 0.228473 0.251667 0.207546 0.253026 0.317743 0.216342 0.254798 0.205157 0.234253 0.218838 0.335699 0.340536 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 O O O O N N C C C C C C C C C C -0.315759 -0.302881 -0.296081 -0.285262 -0.051895 0.058906 0.348161 0.012307 0.096632 0.098853 -0.067263 -0.043324 0.309984 0.301234 0.125126 0.011262 0.00000 -1.38812958e-01 1.46023306e+00 1.06826630e+00 1.79264282e+02 2.08714640e-01 1.25781716e+02 -1.65856321e-01 4.03737681e+00 1.08859821e+02 -2.3140 -0.0003 -0.0001 0.0003 6.2761 9.4313 14.9264 28.8063 31.7736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6500 28.3437 31.6211 35.4977 60.7589 61.8824 93.1114 96.9460 119.8409 156.6717 178.3190 209.2488 217.7808 235.8906 248.6645 253.6757 280.2805 287.6747 310.5013 346.1254 379.3484 394.1888 458.2175 469.7014 491.6864 520.0013 532.1850 560.6638 573.4700 613.9429 647.9393 692.2276 698.3808 724.9214 776.3894 786.5980 801.1037 872.9907 892.0130 894.6493 918.2717 958.8416 962.2283 995.7294 1010.0525 1023.4206 1057.0770 1064.0130 1070.1930 1080.2103 1123.2551 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