Gaussian 09 GINC-KIMIK2033 CBGUSER 000195962 EM64L-G09RevD.01 1-Nov-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 289.59109999999987 0 1 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000195962.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 000195962 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 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 12 14 13 29 15 32 19 12 16 17 11 27 28 16 20 31 17 18 19 20 12 13 21 22 14 23 15 24 25 26 18 30 19 1.7256 1.4314 1.4606 1.4199 0.9858 1.4258 0.9838 1.1974 1.4807 1.3995 1.4416 1.4746 1.0225 1.021 1.3959 1.4302 1.025 1.3343 1.3979 1.4683 1.2898 1.5615 1.5626 1.1239 1.1189 1.5422 1.1117 1.5352 1.1161 1.1057 1.1094 1.4198 1.0804 1.4697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 15 12 12 16 11 11 27 16 16 20 17 19 7 7 7 12 12 13 2 2 2 6 6 11 3 3 3 11 11 14 2 2 2 13 13 15 4 4 4 14 14 25 6 6 8 6 6 9 9 9 16 5 5 10 1 1 8 2 3 4 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 29 32 16 17 17 27 28 28 20 31 31 18 20 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 9 30 30 16 19 19 10 18 18 8 10 10 111.2894 111.5732 110.5033 126.5302 128.0045 105.4337 110.9328 110.3637 105.9857 113.6291 122.3423 123.9937 106.8532 124.3948 109.3647 116.4173 108.5308 103.8224 110.2187 108.3565 107.3782 107.6335 105.2803 111.6105 109.4996 114.9627 110.7769 112.2315 102.7009 104.0085 112.8172 114.5503 105.2382 109.8695 102.8893 114.1945 113.307 110.5458 109.4546 110.5269 102.6683 112.0088 112.1932 109.6079 129.9041 106.8301 123.2658 111.3271 120.9557 127.7049 109.5474 128.923 121.5278 118.8634 129.706 111.4303 112.4377 121.813 125.7481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 12 12 12 29 29 29 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 27 27 27 28 28 28 20 20 31 31 16 16 31 31 18 18 17 17 20 20 19 19 7 7 7 13 13 13 21 21 21 7 7 7 12 12 12 21 21 21 3 3 3 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 9 9 16 16 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 11 11 11 11 11 11 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 22 13 15 24 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 9 30 9 30 12 13 21 12 13 21 6 18 6 18 1 10 1 10 6 30 16 19 5 18 1 8 2 6 22 2 6 22 2 6 22 3 14 23 3 14 23 3 14 23 2 15 24 2 15 24 2 15 24 4 25 26 4 25 26 4 25 26 9 19 9 19 5 10 5 10 -111.9432 8.3495 131.4359 -23.553 99.8212 -142.4352 -76.2148 39.5558 163.0763 -72.1007 51.7231 168.559 175.5262 57.7906 -70.6595 -6.8215 -124.5571 106.9928 -1.0947 178.9829 -179.1757 0.9018 -178.9188 -0.1039 -0.8757 177.9392 -74.6057 42.6116 165.1181 168.2331 -74.5496 47.9568 179.7462 -0.3426 1.818 -178.2707 -179.6444 0.7574 -1.7556 178.6462 0.4631 -178.2523 0.1282 179.6328 179.9383 0.0888 179.7844 -0.6527 134.9154 -107.5026 17.9791 10.0171 127.5991 -106.9192 -105.8466 11.7354 137.2171 -22.706 -143.4848 91.7968 97.5265 -23.2523 -147.9708 -145.3036 93.9177 -30.8008 -91.2475 148.1831 20.4124 28.55 -92.0194 140.2099 152.1481 31.5787 -96.1921 90.9985 -31.95 -155.7171 -151.0479 86.0036 -37.7635 -21.8781 -144.8266 91.4063 -0.6717 179.7805 179.3994 -0.1484 1.0088 -179.1625 -179.5389 0.2898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9642 LenP2D= 31316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.62D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00414 0.00543 0.00712 0.00923 0.01020 0.01112 0.01153 0.01412 0.01515 0.01585 0.01650 0.01841 0.01893 0.02105 0.02914 0.03245 0.03746 0.03873 0.04475 0.04607 0.04936 0.05000 0.05191 0.05662 0.05725 0.05812 0.06009 0.06428 0.06844 0.07861 0.08013 0.10397 0.11201 0.11686 0.13656 0.13863 0.14824 0.15722 0.15945 0.15986 0.16054 0.16153 0.16990 0.17569 0.18931 0.20506 0.20895 0.22213 0.23536 0.23936 0.24948 0.24980 0.25073 0.25211 0.25464 0.26680 0.27539 0.27785 0.29200 0.31242 0.31764 0.32044 0.32417 0.32579 0.32735 0.33076 0.34423 0.34759 0.35038 0.35459 0.35953 0.36232 0.38560 0.39371 0.39806 0.41344 0.41773 0.42839 0.43844 0.44110 0.45090 0.45669 0.46394 0.50231 0.50694 0.55974 0.67474 0.88651 0.97044 RFO step: Lambda=-1.85382104D-06. 1 2 3 0.00170179 0.00000163 0.00000000 0.00000242 0.00000197 0.00000197 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.50541 2.77033 2.86489 2.78265 1.87408 2.75489 1.87453 2.36299 2.78733 2.62491 2.68833 2.79560 1.95074 1.94605 2.61542 2.62808 2.01228 2.52748 2.66545 2.78385 2.43370 2.95601 2.94747 2.08831 2.09757 2.89970 2.08243 2.90729 2.08675 2.09957 2.08568 2.66129 2.05108 2.78059 1.90253 1.91739 1.89379 2.17926 2.25214 1.83968 1.92410 1.95492 1.90506 1.97194 2.09275 2.21707 1.84348 2.14330 1.95605 2.02624 1.89356 1.77039 1.90212 1.91051 1.91162 1.86678 1.88741 1.97824 1.89270 1.92514 1.90173 1.97138 1.84737 1.79420 1.96931 1.98164 1.80865 1.91271 1.83622 2.01983 1.97385 1.90098 1.93072 1.94299 1.83593 1.93463 1.91710 1.89972 2.23086 1.87534 2.17698 1.95808 2.11989 2.20519 1.90781 2.27954 2.09582 2.11125 2.22055 1.95139 1.93686 2.11939 2.22692 -2.20677 -0.05634 2.01697 -0.37676 1.78890 -2.45294 -1.60932 0.37288 2.55147 -1.02750 1.13175 -3.09664 3.05225 0.96920 -1.17478 -0.28093 -2.36399 1.77522 -0.12811 3.00973 -3.11567 0.02217 -3.00649 0.12822 -0.02768 3.10703 -1.29425 0.72865 2.88788 2.86401 -1.39628 0.76295 3.14127 0.00403 -0.05378 3.09217 3.13532 -0.00112 0.05177 -3.08466 0.02095 -3.11336 -0.00622 3.12808 3.13786 -0.00529 -3.13377 0.00218 2.62878 -1.54583 0.58012 0.45597 2.56455 -1.59268 -1.55833 0.55025 2.67620 -0.70573 -2.80115 1.34074 1.41896 -0.67647 -2.81776 -2.85613 1.33162 -0.80967 -1.39204 2.79699 0.58679 0.65458 -1.43957 2.63341 2.78756 0.69341 -1.51679 1.08274 -1.08131 3.10185 3.11930 0.95524 -1.14478 -0.91744 -3.08149 1.10167 -0.01067 3.13732 3.12731 -0.00788 0.01406 -3.12587 -3.13549 0.00778 0.00006 -0.00010 -0.00022 -0.00037 -0.00004 0.00001 -0.00003 0.00015 -0.00016 -0.00021 -0.00007 -0.00015 0.00004 -0.00001 0.00012 -0.00011 -0.00031 0.00010 0.00008 -0.00005 0.00011 -0.00021 0.00011 -0.00005 0.00001 0.00009 -0.00001 -0.00015 0.00001 0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00012 0.00013 -0.00033 0.00021 0.00012 -0.00003 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00004 0.00000 -0.00008 0.00010 -0.00002 -0.00003 0.00001 0.00002 0.00018 0.00007 -0.00001 -0.00034 0.00006 0.00005 0.00004 -0.00002 -0.00001 -0.00008 0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00009 0.00001 0.00008 -0.00008 0.00005 0.00003 -0.00001 0.00008 -0.00007 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00021 -0.00006 0.00004 0.00003 -0.00003 -0.00003 0.00000 -0.00008 -0.00002 -0.00007 -0.00006 -0.00001 -0.00008 -0.00008 0.00005 -0.00003 -0.00003 0.00009 0.00001 0.00002 -0.00005 -0.00003 0.00009 0.00001 0.00009 0.00000 -0.00001 -0.00004 0.00004 -0.00003 -0.00007 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00011 -0.00002 0.00008 0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00010 0.00017 0.00004 0.00005 0.00012 -0.00001 0.00004 0.00010 -0.00002 0.00005 0.00010 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00003 0.00017 -0.00002 0.00000 0.00000 0.00002 0.00005 -0.00002 0.00002 -0.00011 -0.00017 -0.00006 -0.00006 0.00000 -0.00001 -0.00006 -0.00007 -0.00022 0.00007 0.00003 0.00000 -0.00001 -0.00005 0.00003 -0.00004 -0.00001 0.00006 -0.00005 -0.00022 0.00000 0.00004 -0.00001 -0.00006 0.00001 0.00002 -0.00014 -0.00005 0.00018 -0.00025 0.00025 0.00007 -0.00002 0.00002 0.00004 -0.00005 -0.00011 0.00015 0.00000 0.00000 -0.00005 0.00024 -0.00004 -0.00009 -0.00003 -0.00005 0.00023 0.00012 -0.00002 -0.00042 0.00010 0.00000 0.00016 -0.00012 -0.00005 -0.00009 0.00002 0.00009 -0.00015 -0.00012 0.00006 0.00007 0.00008 0.00003 -0.00003 0.00005 0.00002 -0.00004 -0.00012 0.00012 -0.00016 0.00005 0.00011 -0.00005 -0.00001 0.00005 -0.00004 0.00010 -0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00105 0.00076 0.00081 -0.00086 -0.00092 -0.00092 0.00071 0.00062 0.00062 -0.00152 -0.00156 -0.00137 -0.00016 -0.00020 0.00000 0.00041 0.00037 0.00057 0.00001 -0.00019 -0.00047 -0.00067 0.00086 -0.00009 0.00131 0.00036 -0.00011 -0.00009 -0.00001 -0.00015 -0.00013 -0.00005 0.00016 0.00040 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0.00240 0.00260 0.00242 0.00310 -0.00029 0.00033 -0.00086 -0.00024 0.00066 -0.00064 0.00121 -0.00009 -0.00184 -0.00169 -0.00161 -0.00211 -0.00195 -0.00188 0.00127 0.00055 -0.00135 -0.00207 -0.00053 -0.00082 0.00229 0.00200 -0.00165 -0.00027 0.00146 0.00098 -0.00034 0.00063 -0.00010 0.00022 -0.00025 0.00021 -0.00051 -0.00049 -0.00003 -0.00075 -0.00033 0.00013 -0.00059 0.00120 0.00112 0.00147 0.00093 0.00085 0.00119 0.00090 0.00082 0.00116 -0.00081 -0.00079 -0.00003 -0.00065 -0.00063 0.00014 -0.00124 -0.00122 -0.00046 0.00005 -0.00013 -0.00062 0.00013 -0.00005 -0.00054 -0.00032 -0.00049 -0.00099 -0.00074 -0.00032 -0.00014 0.00028 0.00073 -0.00032 0.00021 -0.00083 3.50561 2.76977 2.86405 2.78155 1.87400 2.75492 1.87448 2.36324 2.78745 2.62479 2.68810 2.79530 1.95083 1.94604 2.61563 2.62782 2.01181 2.52762 2.66558 2.78356 2.43386 2.95568 2.94795 2.08817 2.09759 2.90018 2.08244 2.90696 2.08678 2.09965 2.08567 2.66125 2.05105 2.78053 1.90274 1.91811 1.89448 2.17903 2.25228 1.83984 1.92406 1.95511 1.90518 1.97189 2.09290 2.21682 1.84338 2.14312 1.95556 2.02653 1.89376 1.77063 1.90207 1.91029 1.91223 1.86693 1.88760 1.97758 1.89255 1.92503 1.90201 1.97151 1.84759 1.79383 1.96900 1.98170 1.80899 1.91280 1.83663 2.01918 1.97411 1.90069 1.93076 1.94302 1.83556 1.93478 1.91668 1.90026 2.23091 1.87527 2.17700 1.95808 2.12004 2.20504 1.90785 2.27967 2.09564 2.11124 2.22030 1.95165 1.93689 2.11924 2.22704 -2.20618 -0.05610 2.01727 -0.37667 1.78846 -2.45346 -1.61124 0.37074 2.54965 -1.03131 1.12818 -3.09977 3.05416 0.97092 -1.17238 -0.27833 -2.36157 1.77831 -0.12840 3.01006 -3.11653 0.02193 -3.00583 0.12758 -0.02647 3.10694 -1.29609 0.72696 2.88627 2.86190 -1.39823 0.76107 -3.14065 0.00457 -0.05513 3.09010 3.13478 -0.00194 0.05406 -3.08266 0.01930 -3.11363 -0.00477 3.12906 3.13752 -0.00466 -3.13387 0.00240 2.62853 -1.54562 0.57961 0.45548 2.56452 -1.59343 -1.55866 0.55038 2.67561 -0.70452 -2.80003 1.34221 1.41989 -0.67562 -2.81657 -2.85523 1.33244 -0.80850 -1.39285 2.79620 0.58676 0.65393 -1.44020 2.63355 2.78632 0.69219 -1.51725 1.08280 -1.08144 3.10123 3.11943 0.95520 -1.14532 -0.91775 -3.08199 1.10068 -0.01141 3.13699 3.12717 -0.00761 0.01478 -3.12618 -3.13528 0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000083 0.008187 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973659e-06 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 12 14 13 29 15 32 19 12 16 17 11 27 28 16 20 31 17 18 19 20 12 13 21 22 14 23 15 24 25 26 18 30 19 1.855 1.466 1.516 1.4725 0.9917 1.4578 0.992 1.2504 1.475 1.389 1.4226 1.4794 1.0323 1.0298 1.384 1.3907 1.0649 1.3375 1.4105 1.4731 1.2879 1.5643 1.5597 1.1051 1.11 1.5345 1.102 1.5385 1.1043 1.111 1.1037 1.4083 1.0854 1.4714 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 13 15 12 12 16 11 11 27 16 16 20 17 19 7 7 7 12 12 13 2 2 2 6 6 11 3 3 3 11 11 14 2 2 2 13 13 15 4 4 4 14 14 25 6 6 8 6 6 9 9 9 16 5 5 10 1 1 8 2 3 4 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 29 32 16 17 17 27 28 28 20 31 31 18 20 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 9 30 30 16 19 19 10 18 18 8 10 10 109.0069 109.8586 108.5059 124.8622 129.0379 105.4057 110.2426 112.0085 109.1517 112.984 119.9055 127.0287 105.6236 122.8019 112.0732 116.0953 108.4928 101.4357 108.9834 109.4644 109.5278 106.9587 108.1405 113.345 108.4436 110.3021 108.9612 112.9516 105.8466 102.8003 112.8331 113.5398 103.6278 109.5901 105.2077 115.7279 113.0934 108.9183 110.622 111.325 105.191 110.8462 109.8417 108.8458 127.819 107.4491 124.7315 112.19 121.4606 126.3481 109.3093 130.6079 120.0816 120.9657 127.2281 111.8062 110.9741 121.4319 127.5933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 12 12 12 29 29 29 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 27 27 27 28 28 28 20 20 31 31 16 16 31 31 18 18 17 17 20 20 19 19 7 7 7 13 13 13 21 21 21 7 7 7 12 12 12 21 21 21 3 3 3 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 9 9 16 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 11 11 11 11 11 11 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 22 13 15 24 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 9 30 9 30 12 13 21 12 13 21 6 18 6 18 1 10 1 10 6 30 16 19 5 18 1 8 2 6 22 2 6 22 2 6 22 3 14 23 3 14 23 3 14 23 2 15 24 2 15 24 2 15 24 4 25 26 4 25 26 4 25 26 9 19 9 19 5 10 5 -126.4385 -3.228 115.5637 -21.587 102.4963 -140.5434 -92.2074 21.3645 146.1887 -58.8714 64.8447 -177.4244 174.8813 55.5308 -67.3101 -16.0962 -135.4467 101.7124 -7.3402 172.4448 -178.515 1.27 -172.259 7.3466 -1.5862 178.0195 -74.1549 41.7484 165.4633 164.0955 -80.0012 43.7137 -180.0187 0.2308 -3.0814 177.1682 179.6404 -0.0639 2.9663 -176.7381 1.2001 -178.3823 -0.3566 179.2257 179.786 -0.3029 -179.5517 0.1248 150.6178 -88.5695 33.2386 26.1253 146.938 -91.254 -89.2858 31.5269 153.3349 -40.4352 -160.4943 76.8188 81.3004 -38.7588 -161.4457 -163.6445 76.2964 -46.3905 -79.7579 160.2559 33.6208 37.5047 -82.4814 150.8834 159.7154 39.7293 -86.9058 62.0367 -61.9546 177.7227 178.7228 54.7315 -65.5912 -52.5652 -176.5565 63.1209 -0.6115 179.7549 179.1818 -0.4518 0.8054 -179.0989 -179.6501 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.096585 0.000000 7.628038 3.140439 0.000000 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97480 1.00936 1.09888 0.89795 1.80061 1.78701 1.80075 0.22684 0.22794 0.22740 0.90326 0.72992 0.89875 0.88439 0.59791 0.92032 1.13232 0.85939 0.94108 0.90318 1.00390 1.25635 1.18158 0.18666 0.42474 0.36399 1.13229 0.85949 0.94403 0.89762 1.26901 1.16122 1.03461 0.47868 0.39738 0.24037 1.13230 0.85952 0.94589 0.89127 1.17191 1.18079 1.10720 0.42665 0.38914 0.30610 1.13246 0.85918 0.97816 0.83149 1.20015 1.17749 1.02896 0.31521 0.27146 0.34325 1.15926 0.83089 0.83111 0.71687 0.97518 0.97756 1.11635 0.11747 0.11616 0.38114 1.15939 0.83100 0.84104 0.80187 1.16437 0.90400 0.99362 0.50612 0.15502 0.20696 1.15913 0.83115 0.82462 0.73420 0.98274 0.99343 1.14433 0.11716 0.18504 0.40912 1.15983 0.83023 0.89282 0.77125 0.91433 1.12569 0.86262 -0.03640 0.27030 0.23497 1.15972 0.83037 0.88438 0.70871 1.12531 0.91511 0.90356 0.27684 -0.16139 0.28857 1.17437 0.81407 0.73021 0.59041 0.88854 0.81179 0.89161 0.10342 0.05946 0.18312 1.17448 0.81401 0.75209 0.56160 0.74241 0.83542 0.94557 0.02242 0.11208 0.14412 1.17441 0.81403 0.74294 0.55588 0.85205 0.78842 0.92420 0.06047 0.04327 0.22354 1.17448 0.81389 0.75270 0.56352 0.83274 0.91122 0.80698 0.11105 0.06376 0.11131 1.17436 0.81421 0.74513 0.61815 0.89626 0.80929 0.90601 0.17248 0.07994 0.15200 1.17425 0.81414 0.76124 0.21611 0.84367 0.88848 0.85952 -0.03852 -0.02537 0.16714 1.17443 0.81417 0.77900 0.44334 0.93689 0.76713 0.85671 0.12516 0.10204 0.21537 1.17425 0.81402 0.75282 0.43634 0.90871 0.83680 0.88044 -0.00560 0.12462 0.21765 1.17445 0.81398 0.79227 0.23572 0.90014 0.84780 0.78094 0.18863 0.05916 0.16918 1.17436 0.81433 0.77555 0.44829 0.83005 0.89398 0.83883 0.21719 0.00898 0.20581 0.50714 0.20986 0.50966 0.21382 0.51265 0.21895 0.50582 0.21016 0.51461 0.24927 0.51249 0.26017 0.50061 0.22175 0.50340 0.19947 0.48780 0.15618 0.51133 0.20703 0.47091 0.14771 0.49002 0.16108 -9.0797 7.1939 1.3249 11.6597 -162.9011 -131.5985 -117.5156 9.1704 0.8421 -1.5549 -25.5627 5.7399 19.8228 9.1704 0.8421 -1.5549 -110.8258 14.8954 44.4680 -45.2949 52.1532 75.4852 -27.7627 -7.4064 33.5234 -0.2503 -7047.9515 -2288.1995 -457.8089 -20.5452 232.6751 -3.7130 125.3647 266.2045 166.9774 -1619.3101 -1020.7700 -414.5223 34.0917 -1.6783 -49.2892 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061327 0.000000 7.070987 3.062581 0.000000 9.155440 2.937484 4.952852 0.000000 5.123468 7.033335 8.976439 8.373233 0.000000 5.177735 2.402149 4.478577 4.475844 4.695452 0.000000 4.273803 3.699628 2.849258 5.870015 6.863379 3.306965 0.000000 2.687361 4.497551 5.255156 6.632877 4.185236 2.490493 2.771843 0.000000 5.958663 4.212154 6.735337 5.457087 3.146921 2.291265 5.443798 3.631299 0.000000 2.755207 6.461746 7.643958 8.264094 2.372629 4.105028 5.134358 2.403740 3.817131 0.000000 5.273167 2.435939 2.468526 4.392925 6.743711 2.539893 1.479370 3.156187 4.753981 5.451745 0.000000 5.610411 1.465998 3.026363 4.105709 6.107682 1.474989 2.524811 3.086529 3.717394 5.194962 1.564253 0.000000 6.735504 2.397734 1.472514 3.864116 8.178059 3.699055 2.578997 4.703607 5.876187 7.002468 1.559736 2.418087 0.000000 7.628407 1.516034 2.507003 2.464145 8.106135 3.517138 3.775776 5.256884 5.397556 7.361473 2.418231 2.427996 1.534457 0.000000 8.123931 2.495855 3.873770 1.457827 8.092191 3.948769 4.636393 5.752991 5.401945 7.596384 3.189706 3.344857 2.602119 1.538473 0.000000 3.971400 3.735922 5.302700 5.719652 3.675613 1.389043 3.374535 1.384022 2.299230 2.728628 3.139138 2.539147 4.583099 4.719025 5.082063 0.000000 6.205454 2.895121 5.576698 4.329066 4.385748 1.422605 4.718486 3.593828 1.337483 4.552362 3.806651 2.615835 4.733357 4.127719 4.258272 2.236769 0.000000 4.583615 4.610738 6.603801 6.214747 2.440279 2.255191 4.774124 2.473813 1.410496 2.438371 4.437687 3.679609 5.808245 5.700870 5.838313 1.408294 2.189634 0.000000 4.156989 6.041117 7.790209 7.603932 1.250442 3.649250 5.619113 2.937496 2.618453 1.473149 5.561577 4.996562 7.030608 7.076105 7.175857 2.495131 3.637131 1.471423 0.000000 1.854984 5.835284 6.595320 7.837860 3.544382 3.657128 3.966000 1.390722 4.119285 1.287860 4.495616 4.451998 6.051112 6.614443 6.998972 2.313608 4.486349 2.732183 2.425762 0.000000 5.210843 2.924131 3.405950 4.222590 6.376165 2.608557 2.108754 3.139971 4.523925 5.189321 1.105087 2.189231 2.191507 2.780191 2.985203 3.046465 3.723207 4.191998 5.247824 4.344474 0.000000 5.547241 2.096304 2.995921 4.992091 6.385379 2.107983 2.617720 3.216276 4.192246 5.340694 2.209942 1.109985 2.931204 3.128359 4.294724 2.889122 3.195665 4.045993 5.260849 4.534305 3.074231 0.000000 7.099533 3.379483 2.066114 4.177210 8.815902 4.548825 3.023353 5.307968 6.651703 7.560878 2.231831 3.407802 1.101974 2.218012 2.787508 5.311779 5.570748 6.526304 7.672301 6.578754 2.491214 3.979101 0.000000 8.581956 2.096674 2.652776 2.651024 9.038506 4.405660 4.602380 6.220749 6.209649 8.349133 3.375685 3.248110 2.214310 1.104259 2.165156 5.667758 4.891451 6.620738 8.029231 7.596318 3.856691 3.709611 2.781843 0.000000 7.379989 2.772667 4.272374 2.130190 7.257562 3.470188 4.305750 5.072865 4.790014 6.760851 2.904787 3.189874 2.844504 2.194963 1.111042 4.415318 3.811397 5.107804 6.357772 6.221964 2.348893 4.262864 2.983781 3.096340 0.000000 8.755821 3.456042 4.111384 2.046128 9.037109 4.957512 5.123218 6.547635 6.451997 8.439488 3.787601 4.250987 2.907718 2.176632 1.103695 6.013376 5.342143 6.821769 8.107944 7.779272 3.545656 5.150954 2.687416 2.519198 1.801325 0.000000 4.797924 3.890723 2.391012 6.266020 7.587218 3.882749 1.032289 3.476602 6.083636 5.837063 2.076275 2.854870 2.690604 3.958183 5.072123 4.068113 5.273352 5.473321 6.341090 4.644575 2.963901 2.594210 3.207462 4.583653 4.943183 5.516462 0.000000 4.227845 4.499756 3.348868 6.325648 7.286694 4.087672 1.029803 3.238493 6.113161 5.428742 2.095435 3.419468 2.986413 4.319839 4.982943 4.010054 5.470495 5.354842 6.057659 4.229583 2.339488 3.635158 3.061384 5.165705 4.567863 5.298296 1.680365 0.000000 7.482154 2.738708 0.991719 4.841275 9.001651 4.418294 3.422512 5.496918 6.589391 7.832584 2.918344 2.950159 2.035668 2.491807 4.006055 5.376002 5.374419 6.598826 7.854547 6.858903 3.910231 2.736501 2.844354 2.380453 4.529041 4.381254 2.910856 4.103150 0.000000 7.236859 2.641277 5.623307 3.676825 5.310580 2.193994 5.304214 4.585380 2.165114 5.634843 4.199150 2.929322 4.795934 3.868624 3.930537 3.269426 1.085386 3.249023 4.668158 5.552229 4.182206 3.518486 5.648326 4.455595 3.711761 5.028075 5.764749 6.083186 5.299141 0.000000 2.837270 4.272483 4.432842 6.522018 5.249071 2.772656 1.784074 1.064855 4.419244 3.381622 2.523555 2.825695 4.016151 4.827258 5.483234 2.125796 4.098737 3.421879 4.000967 2.202654 2.715815 2.870451 4.568844 5.755534 4.906591 6.174811 2.473272 2.262276 4.780237 4.966269 0.000000 8.840680 2.542815 5.089612 0.991961 7.694392 3.898452 5.798441 6.227113 4.674252 7.739578 4.340223 3.719107 4.068640 2.629600 2.006799 5.181489 3.540103 5.555596 6.973160 7.402618 4.231253 4.559934 4.596981 2.892801 2.422074 2.876209 6.197310 6.375059 4.855456 2.770922 6.232127 0.000000 0.4844196 0.2003463 0.1508705 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= 220 220 220 220 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9667 LenP2D= 31372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.54D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.23699326741 -1420.05959096261 1.177402304804 -1421.12215279788 -1.062561835278 -1421.61637861022 -0.494225812337 -1421.63247110763 -0.016092497405 -1421.64377224628 -0.011301138652 -1421.64796060562 -0.004188359344 -1421.64872037241 -0.000759766782 -1421.64880974970 -0.000089377299 -1421.64883142408 -0.000021674373 -1421.64883576691 -0.000004342832 -1421.64897664920 -0.000140882287 -1421.64897706903 -0.000000419831 -1421.64897700118 0.000000067846 -1421.64897714882 -0.000000147636 -1421.64897715573 -0.000000006915 -1421.64897715655 -0.000000000817 -1421.64897715664 -0.000000000090 -1421.64897715661 0.000000000033 -1421.64897716 19 1.416871789632e+03 -6.831545472928e+03 2.247630983551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57224862e+00 2.83028096e+00 5.21272664e-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 17 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015990604 0.040882788 -0.011097994 -0.000708129 -0.003534195 0.020765773 -0.015071846 0.025804624 0.009346121 -0.015945792 -0.021879563 0.007342378 0.045408806 -0.069741485 -0.004525755 0.015174908 -0.004922298 -0.002093602 0.005421032 -0.004498834 -0.006591500 0.008289047 -0.012863989 0.000357993 -0.003247517 -0.007164981 0.001760553 0.000874601 0.006640704 -0.001059241 0.012609628 -0.001662203 -0.004754326 0.006504807 -0.003429028 0.005121998 -0.001350606 -0.009931735 -0.009679981 -0.005993617 0.000081694 -0.012356704 -0.005242612 0.004976904 -0.012065578 0.000211130 -0.003347894 0.000545521 0.005871438 0.015762864 -0.003828975 -0.004024176 0.005521443 0.001354137 -0.043508316 0.063502843 0.004462166 -0.030199595 -0.034880844 0.014430605 -0.003745885 0.003639250 0.011348425 0.003543781 0.001069341 -0.010976072 0.004856096 -0.005200318 0.005593794 0.000858150 -0.000947019 -0.013180753 0.003692154 0.005012061 -0.002652331 0.004628389 0.004217627 0.002662540 -0.002812472 0.002760862 0.007659848 0.003730169 0.004272653 -0.008248158 -0.001440808 -0.000905725 0.004993440 -0.001519691 -0.001887940 0.001800840 -0.003854456 0.005179967 -0.001167236 0.001000779 -0.002527572 0.004732076 0.069741485 0.015246075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1421.67867943632 -1421.67874579876 -0.000066362445 -1421.67874280468 0.000002994078 -1421.67874716966 -0.000004364975 -1421.67890236237 -0.000155192712 -1421.67890161823 0.000000744140 -1421.67890273701 -0.000001118784 -1421.67890290678 -0.000000169771 -1421.67890298020 -0.000000073417 -1421.67890298382 -0.000000003618 -1421.67890298405 -0.000000000228 -1421.67890298406 -0.000000000010 -1421.67890298410 -0.000000000045 -1421.67890298 13 1.416253116150e+03 -6.827598075340e+03 2.245916207646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714338 -18.835444 -18.823086 -18.794038 -18.737420 -14.100563 -14.078696 -14.059719 -14.017161 -14.010529 -10.055824 -10.042433 -10.019431 -10.013194 -10.012367 -10.008399 -10.007936 -9.991459 -9.984477 -9.951042 -9.193118 -7.018876 -7.005416 -7.004753 -1.024287 -0.990893 -0.980785 -0.963120 -0.948486 -0.932836 -0.886290 -0.855083 -0.835769 -0.780235 -0.765944 -0.736091 -0.711831 -0.669342 -0.628409 -0.614158 -0.605374 -0.600561 -0.574245 -0.555640 -0.536469 -0.521479 -0.516570 -0.496689 -0.486629 -0.481473 -0.473726 -0.457265 -0.448565 -0.438716 -0.429818 -0.425189 -0.415214 -0.412460 -0.407109 -0.393468 -0.375283 -0.365789 -0.351007 -0.350116 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5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74386 1.22398 0.97500 1.00994 1.09523 0.90998 1.80192 1.78555 1.79947 0.22737 0.22891 0.22806 0.91262 0.70045 0.87594 0.94813 0.64999 0.92953 1.13243 0.85928 0.94729 0.92690 0.96315 1.23368 1.19935 0.19471 0.42702 0.39252 1.13235 0.85946 0.94487 0.91904 1.32885 1.11352 0.99472 0.53168 0.40133 0.22562 1.13237 0.85946 0.94961 0.90440 1.18264 1.08920 1.16281 0.41092 0.35819 0.36661 1.13255 0.85911 0.98111 0.85662 1.17695 1.14918 1.03817 0.31662 0.30611 0.36356 1.15921 0.83093 0.83031 0.70420 0.97655 0.99153 1.12057 0.10283 0.11882 0.37387 1.15933 0.83106 0.82707 0.83005 1.15344 0.93246 0.98808 0.51782 0.20040 0.21718 1.15914 0.83106 0.82909 0.73762 0.99577 1.01498 1.11489 0.09421 0.19346 0.38668 1.15988 0.83018 0.89588 0.78206 0.92355 1.09280 0.87139 -0.03641 0.26227 0.24449 1.15971 0.83039 0.88259 0.71449 1.12569 0.90921 0.90735 0.22825 -0.11221 0.27329 1.17436 0.81407 0.73045 0.57211 0.86061 0.82834 0.90493 0.04672 0.08275 0.18987 1.17447 0.81407 0.74706 0.56785 0.73893 0.83806 0.94471 0.01270 0.11851 0.12511 1.17444 0.81402 0.74008 0.58202 0.88624 0.79633 0.86811 0.07883 0.04905 0.15657 1.17450 0.81394 0.75002 0.57573 0.82069 0.88538 0.83118 0.09939 0.08138 0.14387 1.17438 0.81423 0.74317 0.60876 0.96398 0.75596 0.87656 0.22770 0.06254 0.10521 1.17422 0.81410 0.76326 0.20426 0.85372 0.89016 0.86591 -0.03979 -0.03123 0.16652 1.17442 0.81418 0.77885 0.43535 0.92930 0.78795 0.84929 0.11980 0.11575 0.20678 1.17425 0.81402 0.75280 0.43419 0.91177 0.83914 0.87279 -0.03457 0.14628 0.21416 1.17453 0.81403 0.79023 0.27100 0.89371 0.82672 0.77040 0.17459 0.06778 0.17774 1.17441 0.81433 0.76447 0.50604 0.84458 0.85436 0.82208 0.22163 0.01498 0.18407 0.51354 0.19416 0.51335 0.22266 0.51434 0.21384 0.51124 0.20254 0.51365 0.27922 0.51254 0.25069 0.48653 0.19367 0.49385 0.18911 0.48221 0.14241 0.50974 0.21572 0.44175 0.12191 0.48359 0.16116 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 Cl O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.045931 -0.276325 -0.451422 -0.416207 -0.180004 -0.208811 -0.656892 -0.356899 -0.026086 0.081221 -0.204213 -0.081461 -0.145688 -0.176081 -0.332488 0.338870 -0.211671 -0.124821 0.039279 -0.200942 0.292301 0.263994 0.271813 0.286227 0.207123 0.236765 0.319804 0.317043 0.375375 0.274537 0.436336 0.355256 0.00000 -4.60809149e+00 2.68774755e+00 -1.85042976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.7126 6.8316 -0.4703 13.5675 -164.3440 -137.4543 -116.3168 3.8663 3.5751 0.5343 -24.9723 1.9174 23.0549 3.8663 3.5751 0.5343 -191.7591 -7.0803 35.2797 -29.6214 54.7565 33.5559 -32.5030 -4.7835 14.3954 16.6755 -6804.4064 -2329.7350 -528.7686 -111.4166 246.9252 -42.3190 209.4405 188.6855 248.4826 -1726.7447 -1001.2329 -428.2439 100.3675 7.1759 -76.0862 0 -1421.678903 3.889E-9 1.287E-4 -18.5662957,1.42556,17.1407358,2.8744705,2.6580198,0.3972275 C01 [X(C10H12Cl1N5O4)] -4.6080915 2.6877476 -0.185043 @ 0.000021239 0.000063300 -0.000002826 -0.000097347 0.000127347 -0.000226540 0.000147174 -0.000385520 -0.000156442 0.000040814 0.000083694 0.000100895 0.000081947 -0.000126525 -0.000009614 0.000194978 0.000066212 0.000027037 0.000047370 -0.000198460 0.000024911 -0.000181847 0.000391308 0.000003672 0.000106507 0.000017651 0.000234256 0.000070794 -0.000125305 0.000015476 0.000249785 0.000025399 -0.000062283 -0.000157662 -0.000118389 0.000085317 -0.000238504 0.000417915 0.000106414 0.000151783 -0.000201894 0.000254344 0.000044356 0.000110779 -0.000037557 -0.000084899 -0.000099432 0.000055319 -0.000192008 0.000002201 -0.000224575 -0.000049143 -0.000036069 -0.000138886 -0.000071456 0.000290093 0.000003427 -0.000220494 0.000012996 -0.000019423 -0.000035851 0.000009934 0.000041619 0.000008477 0.000026244 -0.000018019 0.000013119 -0.000016701 0.000000036 -0.000035729 -0.000039410 -0.000037208 0.000060439 -0.000002001 0.000028828 -0.000040476 -0.000008224 0.000045858 -0.000037636 0.000008384 0.000034072 0.000046733 -0.000024203 0.000003990 -0.000069032 0.000055489 -0.000028718 0.000016729 -0.000009972 -0.000020635 0.000221164 -0.000219874 -0.000013795 -0.000011323 -0.000096967 -0.000068951 289.59109999999987 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000195962 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.59109999999987 0 1 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12498.inp" -scrdir="/scratch/" chk=000195962-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 000195962 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 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000141 0.092798 0.029961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.611412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.7498235162 232 540 232 78 78 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 32 32 32 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.061328 0.000000 7.070987 3.062582 0.000000 9.155440 2.937484 4.952853 0.000000 5.123468 7.033336 8.976439 8.373234 0.000000 5.177734 2.402150 4.478577 4.475844 4.695452 0.000000 4.273803 3.699629 2.849258 5.870015 6.863380 3.306964 0.000000 2.687360 4.497552 5.255156 6.632877 4.185236 2.490493 2.771842 0.000000 5.958663 4.212154 6.735337 5.457087 3.146921 2.291265 5.443798 3.631300 0.000000 2.755206 6.461746 7.643958 8.264094 2.372630 4.105028 5.134357 2.403740 3.817132 0.000000 5.273167 2.435940 2.468527 4.392925 6.743712 2.539892 1.479370 3.156187 4.753981 5.451745 0.000000 5.610412 1.465998 3.026363 4.105709 6.107682 1.474989 2.524810 3.086529 3.717394 5.194963 1.564253 0.000000 6.735504 2.397734 1.472515 3.864116 8.178059 3.699054 2.578997 4.703607 5.876186 7.002467 1.559736 2.418086 0.000000 7.628408 1.516034 2.507003 2.464145 8.106135 3.517138 3.775777 5.256884 5.397556 7.361473 2.418232 2.427996 1.534457 0.000000 8.123932 2.495856 3.873770 1.457827 8.092191 3.948769 4.636393 5.752991 5.401945 7.596384 3.189706 3.344857 2.602119 1.538472 0.000000 3.971400 3.735922 5.302700 5.719652 3.675613 1.389043 3.374535 1.384023 2.299229 2.728628 3.139139 2.539147 4.583099 4.719025 5.082063 0.000000 6.205454 2.895121 5.576698 4.329066 4.385749 1.422606 4.718485 3.593829 1.337483 4.552362 3.806651 2.615836 4.733356 4.127718 4.258272 2.236769 0.000000 4.583615 4.610737 6.603801 6.214747 2.440280 2.255191 4.774123 2.473812 1.410496 2.438371 4.437686 3.679609 5.808245 5.700870 5.838313 1.408293 2.189634 0.000000 4.156988 6.041117 7.790209 7.603932 1.250442 3.649250 5.619112 2.937496 2.618453 1.473149 5.561576 4.996562 7.030607 7.076105 7.175857 2.495130 3.637131 1.471423 0.000000 1.854984 5.835284 6.595320 7.837861 3.544382 3.657128 3.966000 1.390722 4.119285 1.287860 4.495617 4.451999 6.051112 6.614444 6.998972 2.313609 4.486350 2.732183 2.425762 0.000000 5.210843 2.924132 3.405951 4.222591 6.376166 2.608557 2.108754 3.139971 4.523925 5.189321 1.105087 2.189232 2.191506 2.780191 2.985203 3.046466 3.723207 4.191998 5.247824 4.344475 0.000000 5.547242 2.096304 2.995921 4.992092 6.385380 2.107983 2.617719 3.216276 4.192246 5.340694 2.209942 1.109985 2.931204 3.128359 4.294724 2.889123 3.195665 4.045993 5.260849 4.534306 3.074232 0.000000 7.099534 3.379483 2.066114 4.177210 8.815903 4.548824 3.023354 5.307969 6.651703 7.560877 2.231831 3.407801 1.101974 2.218011 2.787508 5.311779 5.570747 6.526303 7.672301 6.578754 2.491214 3.979101 0.000000 8.581956 2.096673 2.652776 2.651024 9.038506 4.405659 4.602380 6.220748 6.209649 8.349133 3.375685 3.248110 2.214310 1.104259 2.165156 5.667758 4.891450 6.620738 8.029230 7.596319 3.856691 3.709611 2.781842 0.000000 7.379990 2.772667 4.272374 2.130190 7.257562 3.470187 4.305750 5.072865 4.790014 6.760850 2.904788 3.189874 2.844504 2.194963 1.111042 4.415318 3.811397 5.107804 6.357772 6.221965 2.348893 4.262864 2.983781 3.096339 0.000000 8.755822 3.456042 4.111384 2.046128 9.037110 4.957512 5.123219 6.547636 6.451997 8.439488 3.787602 4.250987 2.907718 2.176631 1.103695 6.013377 5.342143 6.821769 8.107944 7.779273 3.545656 5.150954 2.687416 2.519198 1.801325 0.000000 4.797924 3.890723 2.391012 6.266020 7.587218 3.882748 1.032288 3.476602 6.083635 5.837063 2.076274 2.854869 2.690604 3.958183 5.072123 4.068113 5.273351 5.473320 6.341089 4.644575 2.963901 2.594209 3.207462 4.583652 4.943182 5.516461 0.000000 4.227844 4.499757 3.348868 6.325649 7.286694 4.087671 1.029803 3.238493 6.113161 5.428741 2.095435 3.419468 2.986413 4.319839 4.982944 4.010055 5.470495 5.354841 6.057659 4.229583 2.339489 3.635158 3.061385 5.165705 4.567863 5.298297 1.680364 0.000000 7.482154 2.738708 0.991718 4.841275 9.001651 4.418293 3.422511 5.496917 6.589390 7.832583 2.918343 2.950157 2.035668 2.491807 4.006054 5.376001 5.374418 6.598825 7.854546 6.858902 3.910230 2.736500 2.844354 2.380453 4.529040 4.381253 2.910855 4.103150 0.000000 7.236859 2.641277 5.623307 3.676825 5.310580 2.193994 5.304213 4.585380 2.165114 5.634843 4.199150 2.929322 4.795933 3.868623 3.930537 3.269425 1.085385 3.249023 4.668158 5.552229 4.182206 3.518485 5.648326 4.455595 3.711761 5.028075 5.764748 6.083186 5.299140 0.000000 2.837271 4.272483 4.432841 6.522018 5.249071 2.772655 1.784074 1.064855 4.419244 3.381622 2.523554 2.825694 4.016150 4.827257 5.483234 2.125796 4.098737 3.421878 4.000967 2.202654 2.715815 2.870451 4.568844 5.755534 4.906590 6.174810 2.473272 2.262275 4.780236 4.966268 0.000000 8.840681 2.542815 5.089612 0.991961 7.694392 3.898452 5.798441 6.227114 4.674252 7.739578 4.340223 3.719107 4.068640 2.629599 2.006799 5.181489 3.540103 5.555597 6.973160 7.402619 4.231253 4.559934 4.596980 2.892801 2.422075 2.876209 6.197310 6.375059 4.855455 2.770922 6.232126 0.000000 C10H12ClN5O4 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,11,18,13,16,19,12,20,1,7,9,8,10,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32ClOOOO1NNNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s7;s2s6s11;s3s11;s2s13;s4s14;s6s8;s6s9;s9s16;s5s10s18;s1s8s10;s11;s12;s13;s14;s15;s15;s7;s7;s3;s17;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4844196 0.2003463 0.1508705 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= 11026 NPrTT= 56400 LenC2= 9667 LenP2D= 31372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.54D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 222 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.29157243290 -1420.15928109119 1.132291341718 -1421.19350021671 -1.034219125529 -1421.63751297426 -0.444012757550 -1421.65729756291 -0.019784588641 -1421.67205339999 -0.014755837085 -1421.67795342354 -0.005900023544 -1421.67861941250 -0.000665988964 -1421.67870706561 -0.000087653107 -1421.67872301265 -0.000015947048 -1421.67872456920 -0.000001556542 -1421.67883593284 -0.000111363644 -1421.67883641961 -0.000000486765 -1421.67883620128 0.000000218327 -1421.67883647149 -0.000000270214 -1421.67883650149 -0.000000030002 -1421.67883650223 -0.000000000739 -1421.67883650227 -0.000000000041 -1421.67883650233 -0.000000000053 -1421.67883650 19 1.416253214484e+03 -6.827597753858e+03 2.245915879356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604110. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 3.84D+02 1.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 1.83D+02 3.29D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 7.60D-01 1.61D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 9.19D-04 2.58D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 3.43D-07 3.68D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 3.39D-11 8.10D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 1.15D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.257 0.611 192.038 -8.247 4.522 96.112 360.590 35.633 406.372 -29.118 7.565 163.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.200S Wed Nov 1 04:59:22 2017 -100.71435 -18.83546 -18.82309 -18.79404 -18.73742 -14.10057 -14.07870 -14.05971 -14.01716 -14.01052 -10.05583 -10.04243 -10.01943 -10.01320 -10.01236 -10.00840 -10.00793 -9.99146 -9.98447 -9.95105 -9.19312 -7.01888 -7.00542 -7.00476 -1.02429 -0.99090 -0.98079 -0.96312 -0.94848 -0.93284 -0.88629 -0.85508 -0.83577 -0.78024 -0.76594 -0.73610 -0.71183 -0.66934 -0.62841 -0.61416 -0.60537 -0.60056 -0.57425 -0.55564 -0.53647 -0.52148 -0.51657 -0.49669 -0.48663 -0.48148 -0.47373 -0.45726 -0.44857 -0.43872 -0.42982 -0.42519 -0.41521 -0.41246 -0.40711 -0.39347 -0.37528 -0.36579 -0.35101 -0.35011 -0.33359 -0.31528 -0.30224 -0.29865 -0.28808 -0.28542 -0.28065 -0.26440 -0.25937 -0.25417 -0.24023 -0.23467 -0.21274 -0.20248 -0.07340 -0.05409 -0.04557 -0.03444 -0.02842 -0.02187 0.00971 0.01135 0.02234 0.03804 0.05307 0.05656 0.07970 0.08104 0.08323 0.09385 0.09787 0.09900 0.10605 0.10947 0.11989 0.13076 0.14307 0.15126 0.16308 0.16793 0.17182 0.17469 0.18655 0.18908 0.19972 0.21117 0.21538 0.22392 0.22804 0.24374 0.25633 0.27278 0.27951 0.28633 0.29036 0.29659 0.30017 0.30819 0.31661 0.31922 0.32629 0.33058 0.33579 0.34511 0.36213 0.36393 0.37058 0.38317 0.38968 0.39413 0.40827 0.41554 0.42756 0.43573 0.44859 0.45797 0.46974 0.48148 0.49058 0.50595 0.51634 0.54012 0.54535 0.55947 0.56908 0.59211 0.60379 0.61528 0.62312 0.63192 0.63954 0.65032 0.66141 0.67215 0.69411 0.70035 0.71371 0.72357 0.73698 0.74660 0.75818 0.76837 0.77601 0.79391 0.80495 0.81882 0.83752 0.84450 0.85682 0.86941 0.87452 0.89352 0.90494 0.91841 0.92348 0.94353 0.96229 0.96692 0.97803 0.99631 1.01154 1.03017 1.05249 1.05849 1.07249 1.08831 1.09161 1.12349 1.13316 1.14943 1.19388 1.19991 1.22331 1.26243 1.33233 1.37097 1.38221 1.45195 1.48784 1.52410 1.63155 1.68558 1.72351 1.75133 5.86486 5.89040 5.89812 8.79701 22.31963 22.38492 22.40075 22.46276 22.47470 22.51505 22.54493 22.56054 22.58343 22.67871 31.42687 31.45949 31.47949 31.50521 31.53739 41.44269 41.47007 41.50686 41.56816 217.69745 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 Cl O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.045938 -0.276331 -0.451444 -0.416195 -0.180007 -0.208880 -0.656899 -0.356968 -0.026071 0.081237 -0.203967 -0.081649 -0.145799 -0.175865 -0.332542 0.338991 -0.211650 -0.124868 0.039332 -0.200947 0.292247 0.264071 0.271808 0.286200 0.207131 0.236747 0.319783 0.317027 0.375374 0.274505 0.436314 0.355251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O N N N N N C C C C C C C C C C -0.045938 -0.276331 -0.076070 -0.060944 -0.180007 -0.208880 -0.020089 0.079346 -0.026071 0.081237 0.088280 0.182423 0.126009 0.110335 0.111336 0.338991 0.062856 -0.124868 0.039332 -0.200947 0.00000 4.33331138e+00 3.11166499e+00 -1.87731084e-01 2.07256634e+02 6.11012070e-01 1.92037955e+02 -8.24726202e+00 4.52203605e+00 9.61123730e+01 -17.1121 -4.8033 -2.4820 -0.0011 0.0010 0.0017 21.5167 34.3687 66.5100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0057 34.3526 66.4993 79.6698 87.6590 100.7058 115.6143 155.6951 163.1956 204.4713 219.9424 231.1303 263.3368 273.0431 290.5592 302.0074 321.2201 330.6597 338.8639 359.8119 380.4072 406.0068 441.8478 478.5759 498.2980 561.6863 598.0609 615.1136 622.8344 639.0501 644.3995 650.9073 712.6563 741.8669 759.5084 776.8594 789.5514 811.3728 845.1475 863.5447 916.6474 931.9408 938.4459 958.4082 968.6563 987.7998 1024.3422 1040.0337 1053.7077 1062.1094 1067.1255 1123.8121 1128.8192 1171.6489 1176.1177 1181.2464 1187.7300 1195.0846 1226.6739 1259.4037 1263.8440 1281.7954 1305.8947 1309.7771 1323.4449 1340.0867 1350.6618 1362.5454 1378.6926 1380.5559 1393.9032 1430.4886 1456.3021 1543.3855 1575.7434 1599.6753 1653.2420 1660.9081 2830.0860 2954.7715 2969.2247 3038.2712 3053.7592 3070.4919 3076.9428 3262.0432 3398.4473 3510.8871 3552.6052 3558.9054 6.5178 7.7978 8.0318 4.9471 5.3038 5.1759 6.2235 5.1302 9.8461 5.6418 5.8039 3.8204 3.1355 3.1194 7.4261 2.6099 4.1698 4.5939 6.8834 3.2442 3.6886 1.3140 1.4474 8.1007 3.2972 3.9209 5.9593 6.6306 7.2062 6.9285 7.9448 10.9588 4.8641 7.2437 2.8689 4.1243 2.1144 3.7825 3.7117 8.7978 1.8894 5.4852 3.0484 3.7001 2.4568 3.3580 2.2995 4.0539 2.5014 1.3041 2.3244 3.5291 3.3333 2.3950 1.3091 1.5231 1.5921 1.6301 1.6083 1.5283 3.1562 1.4036 1.3684 1.5158 3.3142 1.1920 1.4557 1.2587 1.3485 2.0842 1.9939 2.9646 1.0859 8.1022 2.0269 9.7796 1.0926 11.0800 1.0985 1.0684 1.0855 1.0857 1.0869 1.0923 1.0922 1.0982 1.0475 1.0935 1.0658 1.0665 0.0012 0.0054 0.0209 0.0185 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