Gaussian 09 GINC-KIMIK2073 CBGUSER 000048220 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24965.inp" -scrdir="/scratch/" chk=000048220.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048220 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 4 10 7 7 11 26 5 6 7 8 16 17 9 18 19 20 21 22 23 24 25 12 27 28 13 29 30 14 31 15 32 33 34 35 36 1.8501 1.8027 1.2312 1.3896 1.4441 1.0154 1.5534 1.5532 1.5468 1.5274 1.0981 1.0951 1.5275 1.0964 1.0984 1.0929 1.096 1.0928 1.0934 1.0952 1.0937 1.4949 1.0918 1.0935 1.4926 1.0944 1.0952 1.3379 1.0877 1.3378 1.0873 1.0846 1.0844 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 2 2 3 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 12 12 27 3 3 3 13 13 29 10 10 14 11 11 15 12 12 33 13 13 35 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 10 11 26 26 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 12 27 28 27 28 28 13 29 30 29 30 30 14 31 31 15 32 32 33 34 34 35 36 36 97.2666 122.1811 119.632 118.098 108.6782 108.6778 108.703 108.9236 110.8708 110.9316 115.8434 108.9287 111.8369 107.4536 109.1892 102.6782 115.8431 111.1989 109.5558 108.3643 106.4033 104.8048 123.0489 123.3464 113.6046 112.2951 109.0685 112.78 106.6813 108.9323 106.7574 111.6757 109.7284 111.7077 107.2472 108.6657 107.6343 110.1733 110.9634 110.9096 105.7669 110.231 108.6647 109.0754 107.5194 109.6685 109.8499 112.2549 108.3582 123.869 117.868 118.2401 123.8697 117.6456 118.4802 120.4132 121.5903 117.9964 120.4159 121.5453 118.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 11 11 26 26 7 7 7 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 27 27 28 28 3 3 29 29 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 5 6 7 12 27 28 2 4 2 4 13 29 30 13 29 30 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 31 14 31 14 31 15 32 15 32 15 32 33 34 33 34 35 36 35 36 -60.7696 -179.1712 59.9929 -179.9958 63.2115 -57.6692 0.0002 179.8556 176.5044 -3.6403 90.0009 -150.9263 -33.3085 -86.5545 32.5183 150.136 -57.4131 -178.6394 68.5692 60.8332 -60.393 -173.1845 -176.8295 61.9442 -50.8473 -177.8598 57.8538 -57.5263 63.8936 -60.3928 -175.7729 -58.407 177.3066 61.9266 -120.7053 59.4399 -1.3038 178.8414 119.8569 -59.9979 -60.9454 -178.9787 62.595 61.0682 -56.9651 -175.3914 171.7406 53.7073 -64.719 -66.7664 174.4512 55.1658 58.9755 -59.8069 -179.0923 171.2091 52.4267 -66.8587 120.8647 -60.9104 -119.1492 59.0757 -1.8613 176.3636 -121.4318 59.3486 120.9567 -58.2629 0.3242 -178.8955 179.1176 -0.9708 0.8988 -179.1895 -179.6648 0.4642 -0.4512 179.6778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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= 45527 LenC2= 8677 LenP2D= 27767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.07D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00149 0.00309 0.00319 0.00403 0.00430 0.00528 0.00568 0.00735 0.01138 0.01701 0.01717 0.02138 0.02871 0.02899 0.02915 0.02945 0.03225 0.03442 0.03511 0.04538 0.04662 0.04944 0.05157 0.05272 0.05461 0.05577 0.05643 0.05670 0.06347 0.06491 0.06728 0.07116 0.08237 0.08640 0.08967 0.10084 0.10873 0.12412 0.12683 0.13206 0.13872 0.15296 0.15564 0.15933 0.15984 0.15998 0.16000 0.16001 0.16005 0.16010 0.16033 0.16052 0.16069 0.16426 0.17396 0.18093 0.19529 0.20708 0.21900 0.22014 0.22084 0.22400 0.22633 0.23052 0.24214 0.25659 0.27124 0.27384 0.28468 0.29666 0.30372 0.31547 0.33047 0.33851 0.33890 0.33960 0.34110 0.34182 0.34208 0.34307 0.34336 0.34365 0.34404 0.34463 0.34507 0.34590 0.34630 0.34796 0.35122 0.35319 0.35455 0.35491 0.35507 0.35544 0.39727 0.40150 0.45054 0.46942 0.57665 0.59654 0.84087 RFO step: Lambda=-5.74345942D-08. 1 2 3 0.00171692 0.00000130 0.00000000 0.00000061 0.00000007 0.00000007 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 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 3.67497 3.62905 2.40414 2.60777 2.78892 1.94419 2.92640 2.95473 2.94674 2.91209 2.08906 2.09135 2.92067 2.09077 2.09254 2.08842 2.08853 2.08913 2.08717 2.08851 2.08551 2.84317 2.08505 2.08433 2.87481 2.09407 2.08471 2.56562 2.07824 2.56220 2.08168 2.07038 2.07366 2.07174 2.07239 1.75765 2.13395 2.03339 2.10529 1.93420 1.80149 1.92909 1.98177 1.91318 1.90159 2.01040 1.86718 1.89722 1.93136 1.91678 1.83180 1.99063 1.88944 1.89494 1.91385 1.90912 1.86137 2.14416 2.11239 2.02473 1.95307 1.92096 1.94128 1.87385 1.88298 1.88918 1.94876 1.91525 1.94822 1.88083 1.87780 1.89067 1.90787 1.86152 1.88187 1.94646 1.94615 1.91687 1.96178 1.89773 1.86211 1.92101 1.92698 1.89206 2.16455 2.03159 2.08701 2.16690 2.02807 2.08822 2.12006 2.11999 2.04308 2.12423 2.11867 2.04028 -1.03850 3.11722 1.08614 -2.86270 1.31374 -0.74421 0.05130 3.12718 3.03810 -0.16921 1.86184 -2.29002 -0.25271 -1.11873 1.01260 3.04990 -1.09761 3.03090 1.06138 0.92054 -1.23414 3.07953 3.05164 0.89696 -1.07256 3.12583 0.99037 -1.02392 1.03068 -1.10478 -3.11907 -1.10685 3.04088 1.02659 -2.65135 0.55467 -0.51436 2.69166 1.66395 -1.41322 -1.15026 3.05088 0.95721 0.97003 -1.11202 3.07751 2.98430 0.90226 -1.19141 -1.10489 3.09404 0.99781 1.01714 -1.06712 3.11984 3.05266 0.96840 -1.12782 2.05376 -1.09769 -2.17531 0.95643 -0.02534 3.10639 -2.01480 1.12991 2.15031 -0.98817 0.06215 -3.07632 3.12218 -0.00711 -0.00926 -3.13856 -3.13448 0.00825 0.00389 -3.13656 -0.00003 0.00008 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00027 -0.00024 -0.00029 -0.00031 -0.00045 -0.00046 -0.00035 -0.00036 -0.00189 -0.00159 -0.00185 -0.00154 -0.00174 -0.00144 -0.00002 -0.00007 -0.00001 -0.00006 0.00032 0.00039 0.00001 0.00008 3.67492 3.62933 2.40422 2.60773 2.78890 1.94413 2.92646 2.95474 2.94671 2.91204 2.08905 2.09135 2.92067 2.09077 2.09253 2.08842 2.08853 2.08911 2.08716 2.08851 2.08552 2.84311 2.08504 2.08431 2.87479 2.09411 2.08469 2.56564 2.07822 2.56217 2.08167 2.07038 2.07365 2.07174 2.07240 1.75774 2.13405 2.03359 2.10507 1.93420 1.80152 1.92899 1.98181 1.91321 1.90160 2.01049 1.86727 1.89719 1.93138 1.91670 1.83170 1.99057 1.88949 1.89501 1.91383 1.90918 1.86126 2.14408 2.11247 2.02472 1.95308 1.92094 1.94133 1.87379 1.88296 1.88922 1.94873 1.91534 1.94824 1.88082 1.87781 1.89059 1.90798 1.86132 1.88181 1.94650 1.94624 1.91687 1.96190 1.89772 1.86214 1.92084 1.92702 1.89204 2.16446 2.03163 2.08706 2.16690 2.02804 2.08824 2.12009 2.11993 2.04311 2.12427 2.11870 2.04021 -1.03852 3.11713 1.08607 -2.86399 1.31246 -0.74535 0.05097 3.12655 3.03824 -0.16937 1.86286 -2.28913 -0.25183 -1.11822 1.01297 3.05026 -1.09756 3.03079 1.06136 0.92064 -1.23419 3.07957 3.05181 0.89698 -1.07245 3.12497 0.98954 -1.02469 1.02979 -1.10564 -3.11987 -1.10780 3.03995 1.02572 -2.65089 0.55543 -0.51397 2.69235 1.66442 -1.41245 -1.14986 3.05136 0.95763 0.97063 -1.11134 3.07812 2.98474 0.90277 -1.19096 -1.10504 3.09386 0.99766 1.01700 -1.06729 3.11969 3.05242 0.96814 -1.12807 2.05347 -1.09800 -2.17576 0.95597 -0.02569 3.10603 -2.01669 1.12832 2.14846 -0.98971 0.06041 -3.07776 3.12216 -0.00718 -0.00927 -3.13861 -3.13416 0.00864 0.00390 -3.13648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.006402 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127325e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 4 10 7 7 11 26 5 6 7 8 16 17 9 18 19 20 21 22 23 24 25 12 27 28 13 29 30 14 31 15 32 33 34 35 36 1.9447 1.9204 1.2722 1.38 1.4758 1.0288 1.5486 1.5636 1.5593 1.541 1.1055 1.1067 1.5456 1.1064 1.1073 1.1051 1.1052 1.1055 1.1045 1.1052 1.1036 1.5045 1.1034 1.103 1.5213 1.1081 1.1032 1.3577 1.0998 1.3559 1.1016 1.0956 1.0973 1.0963 1.0967 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 11 1 1 1 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 2 2 3 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 12 12 27 3 3 3 13 13 29 10 10 14 11 11 15 12 12 33 13 13 35 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 10 11 26 26 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 12 27 28 27 28 28 13 29 30 29 30 30 14 31 31 15 32 32 33 34 34 35 36 36 100.7061 122.2666 116.5049 120.6242 110.8218 103.2178 110.5285 113.5469 109.6173 108.9529 115.1875 106.9815 108.7026 110.659 109.8234 104.9547 114.0548 108.2569 108.572 109.6556 109.3846 106.6484 122.8516 121.0308 116.0086 111.9025 110.0629 111.2273 107.3637 107.8866 108.2418 111.6558 109.7358 111.6246 107.7639 107.5899 108.3276 109.3129 106.6574 107.8234 111.5241 111.5062 109.8285 112.4016 108.7317 106.6911 110.0659 110.408 108.4069 124.0195 116.4015 119.5766 124.1541 116.1996 119.646 121.4704 121.4662 117.0598 121.7095 121.391 116.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 11 11 26 26 7 7 7 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 27 27 28 28 3 3 29 29 30 30 10 10 31 31 11 11 32 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 4 10 10 10 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 5 6 7 12 27 28 2 4 2 4 13 29 30 13 29 30 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 14 31 14 31 14 31 15 32 15 32 15 32 33 34 33 34 35 36 35 -59.5015 178.6033 62.231 -164.0207 75.2719 -42.64 2.9394 179.1741 174.0706 -9.6947 106.6754 -131.2083 -14.4795 -64.0985 58.0178 174.7466 -62.8883 173.6576 60.8125 52.743 -70.7111 176.4438 174.8463 51.3922 -61.4529 179.0968 56.7439 -58.6663 59.0534 -63.2995 -178.7097 -63.4178 174.2293 58.8191 -151.9109 31.7805 -29.4708 154.2206 95.3372 -80.9715 -65.9052 174.8023 54.8443 55.5786 -63.7139 176.3281 170.9879 51.6954 -68.2625 -63.3053 177.2754 57.1704 58.2778 -61.1416 178.7534 174.9048 55.4855 -64.6195 117.6716 -62.8931 -124.6359 54.7994 -1.452 177.9833 -115.4397 64.7389 123.2036 -56.6178 3.5612 -176.2602 178.8878 -0.4075 -0.5306 -179.826 -179.5925 0.4729 0.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.19949999999994 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728743 0.000000 3.113513 2.304937 0.000000 1.850097 2.449864 2.458597 0.000000 2.770665 2.809103 3.805403 1.553376 0.000000 2.770516 3.516730 2.990624 1.553195 2.527905 0.000000 2.765964 1.231169 1.389588 1.546755 2.552920 2.553704 0.000000 3.204997 4.333676 5.060665 2.610483 1.527439 3.081244 3.952256 0.000000 4.204980 3.694159 3.602701 2.610366 3.112066 1.527489 3.094829 3.764451 0.000000 1.802713 3.513469 3.643722 2.741595 3.070324 4.154266 3.057738 3.728137 5.351622 0.000000 4.433328 2.836544 1.444136 3.832139 5.032637 4.341540 2.480739 6.391723 4.677817 4.636646 0.000000 2.709847 4.919189 4.779032 4.123294 4.458951 5.401411 4.448691 4.829498 6.715595 1.494913 5.634284 0.000000 4.659426 3.449855 2.392102 4.532786 5.643587 5.356017 3.242338 6.974924 5.931000 4.417738 1.492567 5.108790 0.000000 3.770746 5.466313 5.206664 5.108308 5.566273 6.405474 5.099104 6.100074 7.678145 2.500838 5.762494 1.337949 4.908186 0.000000 5.551996 3.769371 3.467335 5.352463 6.210248 6.347644 3.969208 7.607966 6.812980 4.917500 2.498616 5.541466 1.337802 5.161537 0.000000 3.748463 2.766329 4.092060 2.173792 1.098069 2.748385 2.794684 2.131888 2.741718 4.046028 5.183699 5.480669 5.975193 6.520254 6.471312 0.000000 3.053218 2.667997 4.067480 2.208568 1.095114 3.497348 2.752435 2.152197 4.074986 2.671421 5.133505 4.028711 5.501100 5.047440 5.860512 1.712563 0.000000 2.944956 4.445637 3.983989 2.201409 2.781965 1.096436 3.513364 2.742703 2.142593 4.472041 5.374630 5.580662 6.303001 6.706318 7.308383 3.115466 3.820759 0.000000 2.917536 3.928861 2.694113 2.181971 3.484660 1.098400 2.805161 4.062642 2.118328 4.453644 3.973303 5.560649 5.013669 6.435303 6.152724 3.769769 4.349867 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15.6763 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 0 206.19949999999994 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.049908 0.000000 3.019441 2.329716 0.000000 1.944711 2.468893 2.494612 0.000000 2.884614 2.833386 3.758989 1.548584 0.000000 2.759928 3.330164 3.207901 1.563576 2.603368 0.000000 2.887957 1.272217 1.379970 1.559349 2.539910 2.541677 0.000000 3.365012 4.334002 5.062198 2.608456 1.541013 3.095579 3.952691 0.000000 4.228406 3.336394 3.966053 2.608362 3.139293 1.545552 3.097453 3.652391 0.000000 1.920409 4.231491 3.463617 2.976146 3.319177 4.323272 3.352355 4.023846 5.579822 0.000000 4.425099 2.864214 1.475835 3.892376 5.002844 4.536608 2.501386 6.408449 5.019245 4.536864 0.000000 2.804064 5.554908 4.352436 4.313754 4.793283 5.491276 4.607262 5.336268 6.862861 1.504541 5.232235 0.000000 4.886622 3.805884 2.490713 4.763057 5.712226 5.690979 3.475426 7.116870 6.344018 4.437903 1.521286 4.820232 0.000000 3.853671 6.000740 4.597137 5.204280 5.799087 6.395860 5.130876 6.537057 7.710103 2.528349 5.118607 1.357667 4.350022 0.000000 5.823061 4.169376 3.539709 5.547185 6.216863 6.627173 4.191850 7.681112 7.141068 5.034887 2.543360 5.443402 1.355855 4.867501 0.000000 3.848322 2.468452 4.024482 2.149463 1.105482 2.898575 2.659551 2.190631 2.861903 4.248036 5.083227 5.746731 5.917760 6.645434 6.304773 0.000000 3.045824 2.970389 3.880187 2.173008 1.106693 3.541754 2.770371 2.180869 4.159403 2.786181 4.997388 4.266376 5.424017 5.205765 5.758091 1.754503 0.000000 2.837568 4.301623 4.136632 2.180082 2.859010 1.106388 3.493228 2.766653 2.182472 4.542304 5.531807 5.623470 6.591591 6.678380 7.544527 3.335839 3.830014 0.000000 2.862362 3.701658 2.914118 2.184905 3.538708 1.107322 2.746530 4.108973 2.179670 4.541887 4.157654 5.504554 5.361571 6.269639 6.450546 3.869500 4.343724 1.775458 0.000000 3.875563 4.678679 5.419472 2.943826 2.206044 2.845736 4.317247 1.105146 3.137285 4.895659 6.774727 6.178007 7.666158 7.376913 8.316653 2.532436 3.109059 2.331837 3.894056 0.000000 4.299235 4.891566 5.908623 3.548437 2.182825 4.138009 4.722391 1.105204 4.489515 4.603555 7.176695 5.902320 7.793771 7.094256 8.207080 2.556071 2.467977 3.836964 5.178718 1.780969 0.000000 2.896892 4.936028 5.204403 2.850341 2.197851 3.361632 4.310599 1.105520 4.277647 3.600805 6.618751 4.717725 7.208301 6.006884 7.858242 3.113593 2.591867 2.830946 4.205766 1.787180 1.791251 0.000000 4.626133 3.573320 4.667292 2.913074 2.858498 2.206468 3.563457 3.149507 1.104481 5.802715 5.736320 7.180366 6.971047 8.115240 7.631389 2.377023 3.905814 2.534082 3.109079 2.537698 3.795044 3.976056 0.000000 4.936213 4.350166 4.735437 3.552680 4.156519 2.182611 4.062781 4.437635 1.105190 6.469443 5.726862 7.665725 7.122422 8.518386 8.000938 3.918660 5.208125 2.523838 2.483740 3.727200 5.282661 4.976188 1.784982 0.000000 4.614781 2.715090 3.572322 2.865100 3.473194 2.205413 2.754900 4.339512 1.103606 5.749574 4.366032 7.043822 5.757209 7.734257 6.474465 2.999456 4.335852 3.111010 2.570285 4.004079 5.103654 5.022032 1.781724 1.790658 0.000000 2.425225 3.216274 1.028819 2.575450 3.979176 3.186411 2.056690 5.076996 4.265957 3.100717 2.187117 3.763974 2.885976 4.060335 4.078903 4.476638 4.117335 3.930191 2.718516 5.438043 6.001564 5.005572 5.017352 4.935353 4.101262 0.000000 2.473892 4.537936 4.277123 3.238995 3.056887 4.620728 3.846892 3.516469 5.774999 1.103363 5.382066 2.167758 5.320693 3.279634 5.755316 4.015502 2.350144 4.698083 5.064788 4.517855 3.881255 3.077490 5.790493 6.703951 6.035269 4.039382 0.000000 2.490225 3.511008 2.856205 2.943227 3.336397 4.403576 2.792330 4.398273 5.479033 1.102983 3.714619 2.167246 3.518480 2.670457 3.995071 4.049636 2.708984 4.868622 4.592383 5.251892 4.942507 4.232085 5.735420 6.436200 5.436694 2.766297 1.805437 0.000000 4.944564 3.707831 2.111027 4.516973 5.786239 4.843893 3.266968 7.109510 5.286180 5.323043 1.108132 5.882554 2.167731 5.718586 3.272817 5.866925 5.913114 5.828252 4.238926 7.355690 7.958849 7.281966 6.144305 5.810009 4.623911 2.539810 6.238126 4.617975 0.000000 5.027437 2.389046 2.080942 4.086701 4.979188 4.712772 2.547212 6.459472 4.872949 5.099242 1.103180 5.982222 2.168350 5.936146 2.669467 4.821966 4.991548 5.777416 4.502676 6.787591 7.135744 6.844445 5.486384 5.620815 4.047840 3.021757 5.794610 4.194529 1.793596 0.000000 3.088366 6.392451 5.192400 4.822654 5.233265 5.843754 5.386708 5.475364 7.290804 2.223647 6.182713 1.099758 5.858121 2.127600 6.533442 6.271396 4.792488 5.771346 5.870674 6.277816 6.023749 4.673744 7.573900 8.018253 7.616054 4.499020 2.571072 3.129512 6.760844 6.955347 0.000000 4.788411 4.616649 2.879738 5.090192 6.142367 5.984876 4.034037 7.430384 6.843696 4.319328 2.237750 4.366796 1.101577 3.714738 2.128235 6.515707 5.842379 6.780134 5.544091 8.001852 8.159476 7.359604 7.526521 7.567686 6.382147 2.882317 5.309855 3.572188 2.574871 3.131880 5.347549 0.000000 4.718447 7.075525 5.555264 6.213789 6.831504 7.325699 6.179017 7.473649 8.690035 3.526898 5.997075 2.143987 5.133712 1.095600 5.631532 7.710019 6.248644 7.543733 7.129590 8.301726 8.023780 6.854407 9.124412 9.450627 8.742304 4.942087 4.195370 3.763200 6.491930 6.870724 2.472573 4.351856 0.000000 4.161876 5.501634 4.153964 5.166231 5.790266 6.421046 4.770260 6.751723 7.602712 2.789633 4.410008 2.145405 3.441160 1.097335 3.824382 6.497767 5.156751 6.874037 6.278286 7.588946 7.298483 6.387352 8.032016 8.454885 7.471729 3.809934 3.599032 2.470739 5.068004 5.176923 3.114237 2.865743 1.870383 0.000000 6.424947 5.147776 4.451987 6.373280 6.974766 7.535380 5.122554 8.389540 8.141966 5.391448 3.544815 5.559321 2.145425 4.764550 1.096318 7.139190 6.396438 8.395509 7.358577 9.105103 8.863976 8.486526 8.606047 9.018557 7.521160 4.846936 6.087786 4.400212 4.192420 3.763165 6.637884 2.477104 5.382372 3.669260 0.000000 6.242734 3.828193 3.813198 5.630479 6.138085 6.689402 4.182204 7.655505 6.979704 5.511108 2.799842 6.142676 2.142430 5.717784 1.096662 6.038182 5.700228 7.660662 6.625195 8.255300 8.103151 7.981342 7.381664 7.865031 6.214279 4.556967 6.099982 4.420770 3.589991 2.467373 7.235873 3.113843 6.555413 4.702750 1.868817 0.000000 0.5772917 0.4123803 0.2858570 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= 197 197 197 197 197 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 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= 45527 LenC2= 8632 LenP2D= 27538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.49D-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= 195 196 196 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -996.549973488575 -996.534093776742 0.015879711833 -996.800675306327 -0.266581529585 -996.017576535469 0.783098770858 -996.893547686962 -0.875971151494 -996.962195218436 -0.068647531474 -996.964444175662 -0.002248957226 -996.964662390189 -0.000218214526 -996.964697404167 -0.000035013978 -996.964701991512 -0.000004587346 -996.964754942115 -0.000052950602 -996.964755180531 -0.000000238416 -996.964755126759 0.000000053771 -996.964755343971 -0.000000217211 -996.964755366637 -0.000000022666 -996.964755367079 -0.000000000442 -996.964755367143 -0.000000000065 -996.964755367129 0.000000000015 -996.964755367 18 9.936551228637e+02 -4.712194135826e+03 1.535264166751e+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= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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. 1.21333948e-02 -1.57917551e-01 -8.16755377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009999954 0.001957514 -0.037498841 -0.009701707 -0.011407505 0.046992215 0.020176618 0.000061920 0.004047902 0.025107700 -0.009584898 0.016376430 0.000863107 -0.006361145 0.005757879 -0.005836395 -0.001813442 -0.010923491 0.007299456 0.007582491 -0.047594788 0.001654596 0.002331718 0.003533086 0.001179934 -0.000405892 0.003689906 -0.018683106 0.020796822 0.016627599 -0.003391746 -0.003187856 -0.004578843 0.005320131 -0.000845131 -0.001995664 -0.007362714 -0.003104072 -0.001616557 -0.012052201 0.003768965 -0.001598786 -0.008483414 0.002000632 0.008551335 -0.000622087 -0.007315813 0.001095091 -0.006972710 0.002129531 0.001193964 0.002285129 0.007539442 0.000288132 -0.005258458 0.000921060 -0.006427768 0.004829146 -0.002257706 -0.005748103 0.003373561 0.001117657 0.006120081 -0.002564483 0.004767982 -0.005805182 0.003663857 0.000074276 0.006294868 0.003141088 -0.003145763 -0.004687730 -0.004751315 -0.004308459 0.003695097 0.002651902 0.005260213 -0.002974321 0.008317199 -0.003305635 0.006093449 -0.003562765 -0.004610773 0.001936207 -0.001489044 -0.007486465 -0.005648480 -0.000690699 -0.001127368 0.005149072 0.007619248 0.003943858 -0.002800135 0.001500870 0.004557625 -0.008267817 -0.005225757 0.006155347 -0.001152195 -0.006286145 -0.005338035 0.001830263 -0.006835277 0.004272705 0.003064716 0.000786531 -0.003633801 0.006981408 0.047594788 0.010018944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.985016179343 -996.985066347920 -0.000050168577 -996.985066323454 0.000000024465 -996.985507569370 -0.000441245915 -996.985507396222 0.000000173148 -996.985507869588 -0.000000473367 -996.985507981650 -0.000000112062 -996.985508037226 -0.000000055576 -996.985508037922 -0.000000000696 -996.985508038022 -0.000000000100 -996.985508038099 -0.000000000077 -996.985508038 11 9.926712201716e+02 -4.668567718839e+03 1.514029645347e+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= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078623 -18.730121 -14.022011 -9.996863 -9.951141 -9.937865 -9.932079 -9.920403 -9.915042 -9.904832 -9.904802 -9.902383 -9.893570 -9.882261 -9.879662 -7.679343 -5.702619 -5.698049 -5.688639 -0.942245 -0.841324 -0.759998 -0.731205 -0.713376 -0.676262 -0.667942 -0.640704 -0.614379 -0.577095 -0.557645 -0.533308 -0.520309 -0.507632 -0.491845 -0.448344 -0.432252 -0.427639 -0.416728 -0.411432 -0.403305 -0.390822 -0.382465 -0.371391 -0.365101 -0.357102 -0.351913 -0.341697 -0.330058 -0.325340 -0.321687 -0.315878 -0.309196 -0.308249 -0.303202 -0.295529 -0.282521 -0.263757 -0.241150 -0.235452 -0.216466 -0.207580 -0.190011 -0.049100 -0.038059 -0.028784 0.001605 0.031391 0.069912 0.084975 0.091116 0.099812 0.108393 0.112461 0.118266 0.123544 0.127336 0.128546 0.132884 0.135750 0.145137 0.148135 0.153333 0.161105 0.165934 0.167988 0.170310 0.177702 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22.686715 31.509751 41.585058 191.728766 121.096115 29.117378 22.045136 15.956933 15.959602 15.958240 15.956975 15.957273 15.957204 15.957748 15.957048 15.957063 15.957507 15.957182 15.957249 18.393172 17.453434 17.460669 17.472549 2.438934 2.097668 1.499977 1.487570 1.559333 1.424768 1.683699 1.578816 1.526148 1.754567 1.455351 1.640781 1.299003 1.274975 1.423252 1.218690 1.082551 1.060212 1.059368 1.276393 1.180139 1.110301 1.257188 1.182770 1.460272 1.062962 1.334001 1.721993 1.276129 1.115623 1.213532 1.283189 1.342513 1.379375 1.272669 1.283067 1.267441 1.650003 1.155537 1.229132 1.980333 2.061626 2.145284 1.589480 1.512209 1.911481 1.842087 2.068426 1.281896 1.108119 1.160459 1.193388 1.078437 1.327091 1.121976 1.242256 1.185611 1.165611 1.362235 1.134294 1.135643 1.291797 1.096926 1.100887 1.264161 1.049884 1.337677 1.105985 1.258818 1.329099 1.303579 1.278361 1.116643 0.861167 1.053475 1.302635 1.668869 1.393158 1.294250 1.282937 1.388992 1.437232 1.442538 1.505705 1.431042 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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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.223242 -0.217813 -0.321558 -0.271962 -0.398343 -0.393542 0.242841 -0.719321 -0.706431 -0.754125 -0.490108 -0.028072 -0.012023 -0.570490 -0.568182 0.237623 0.241712 0.237696 0.200477 0.220274 0.218811 0.235765 0.228697 0.218363 0.238503 0.306438 0.270439 0.298160 0.221848 0.248485 0.235952 0.224417 0.222932 0.228494 0.217713 0.233088 0.00000 -9.93787 -9.93208 -9.92040 -9.91504 -9.90483 -9.90480 -9.90238 -9.89357 -9.88226 -9.87966 -7.67934 -5.70262 -5.69805 -5.68864 -0.94224 -0.84132 -0.76000 -0.73121 -0.71338 -0.67626 -0.66794 -0.64070 -0.61438 -0.57709 -0.55764 -0.53331 -0.52031 -0.50763 -0.49185 -0.44834 -0.43225 -0.42764 -0.41673 -0.41143 -0.40331 -0.39082 -0.38247 -0.37139 -0.36510 -0.35710 -0.35191 -0.34170 -0.33006 -0.32534 -0.32169 -0.31588 -0.30920 -0.30825 -0.30320 -0.29553 -0.28252 -0.26376 -0.24115 -0.23545 -0.21647 -0.20758 -0.19001 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07862 -18.73012 -14.02201 -9.99686 -9.95114 -9.93787 -9.93208 -9.92040 -9.91504 -9.90483 -9.90480 -9.90238 -9.89357 -9.88226 -9.87966 -7.67934 -5.70262 -5.69805 -5.68864 -0.94224 -0.84132 -0.76000 -0.73121 -0.71338 -0.67626 -0.66794 -0.64070 -0.61438 -0.57709 -0.55764 -0.53331 -0.52031 -0.50763 -0.49185 -0.44834 -0.43225 -0.42764 -0.41673 -0.41143 -0.40331 -0.39082 -0.38247 -0.37139 -0.36510 -0.35710 -0.35191 -0.34170 -0.33006 -0.32534 -0.32169 -0.31588 -0.30920 -0.30825 -0.30320 -0.29553 -0.28252 -0.26376 -0.24115 -0.23545 -0.21647 -0.20758 -0.19001 -0.04910 -0.03806 -0.02878 0.00160 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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1S|2S|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 0.74107 1.22730 0.97859 1.00757 1.06585 0.90666 1.80265 1.79505 1.79656 0.21074 0.21222 0.21192 0.74708 0.64594 0.66653 0.73052 0.52959 0.60491 1.13251 0.85918 0.97078 0.86381 1.25430 1.07515 1.04902 0.44681 0.33547 0.28578 1.15918 0.83110 0.82438 0.71778 0.98794 1.07191 1.04474 0.16795 0.30848 0.23847 1.17456 0.81382 0.71209 0.73921 0.86278 0.77771 0.86349 0.12879 0.07719 0.06967 1.17427 0.81422 0.72101 0.63940 0.87573 0.92416 0.86248 0.08204 0.18136 0.12365 1.17431 0.81416 0.72203 0.64087 0.89161 0.87954 0.87783 0.12345 0.08750 0.16010 1.17456 0.81397 0.78485 0.25868 0.85526 0.80592 0.80855 0.09649 0.10457 0.04092 1.17423 0.81435 0.72203 0.69624 0.87789 0.90855 0.92131 0.16051 0.21338 0.22030 1.17423 0.81435 0.72257 0.70309 0.91650 0.87525 0.91713 0.22161 0.16166 0.19799 1.17433 0.81417 0.71960 0.81610 0.88405 0.90159 0.85907 0.20909 0.17405 0.15669 1.17428 0.81425 0.73173 0.68371 0.80320 0.87787 0.97102 0.04583 0.12256 0.22870 1.17449 0.81418 0.76151 0.44331 0.92410 0.86007 0.78531 -0.00694 0.07566 0.18149 1.17451 0.81418 0.76389 0.43622 0.83656 0.82525 0.90370 0.06906 0.14106 0.05425 1.17447 0.81429 0.75830 0.57608 0.92620 0.88679 0.78915 0.10599 0.24203 0.27733 1.17448 0.81429 0.75874 0.58174 0.86674 0.83687 0.89776 0.22229 0.26885 0.13510 0.50833 0.23202 0.51564 0.26164 0.51250 0.25290 0.51265 0.26885 0.51250 0.26865 0.51051 0.27293 0.50796 0.26232 0.51179 0.26403 0.51040 0.27707 0.50933 0.24069 0.48155 0.20733 0.50890 0.21951 0.50885 0.21169 0.51195 0.26364 0.50586 0.24316 0.51365 0.25958 0.51459 0.27548 0.51255 0.26607 0.51220 0.26528 0.51283 0.27015 0.51105 0.25868 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.119247 -0.272807 -0.351922 -0.219304 -0.398298 -0.371419 0.256222 -0.708800 -0.704382 -0.708746 -0.453160 -0.013175 -0.018688 -0.550630 -0.556875 0.259658 0.222712 0.234606 0.218498 0.218844 0.216554 0.229716 0.224184 0.212531 0.249978 0.311121 0.271588 0.279462 0.224410 0.250983 0.226773 0.209930 0.221378 0.222520 0.217021 0.230269 0.00000 -4.09737805e-01 5.07279901e-01 -5.90756352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0414 1.2894 -1.5016 2.2365 -93.1209 -101.3075 -102.9755 -1.6217 1.1209 5.6244 6.0137 -2.1729 -3.8408 -1.6217 1.1209 5.6244 -46.1082 -6.5532 25.9541 -19.6727 -7.3371 12.6098 -16.9957 -9.6051 -6.0587 11.9663 -3059.0986 -1982.8939 -597.1979 -28.2848 -25.6404 54.1520 35.6238 2.1857 91.3341 -865.8211 -589.0678 -444.2622 9.7217 19.8341 34.5240 0 -996.985508 9.964E-9 1.985E-5 4.47106,-1.6155051,-2.8555549,-1.2056693,0.8333562,4.1816049 C01 [X(C12H21N1O1S1)] -0.4097378 0.5072799 -0.5907564 @ 0.000057951 -0.000060217 -0.000011639 -0.000008969 -0.000034690 0.000003029 0.000039700 0.000008491 0.000009635 -0.000027064 -0.000012040 -0.000031272 0.000018545 -0.000002567 -0.000015799 0.000003572 0.000011284 0.000013703 -0.000001075 0.000063123 -0.000008931 -0.000023706 -0.000000423 -0.000000410 0.000000794 0.000010103 0.000006476 -0.000084650 0.000055332 0.000049738 0.000014660 0.000016626 0.000003063 0.000055161 0.000006228 0.000008928 -0.000003789 0.000003412 -0.000018327 -0.000035958 0.000000914 0.000001707 -0.000013551 -0.000005134 -0.000021699 -0.000009404 0.000001309 0.000022111 0.000002954 -0.000000139 0.000012308 -0.000004942 -0.000012770 -0.000009856 0.000007777 0.000004002 -0.000009154 0.000000418 -0.000000800 0.000012917 0.000002008 -0.000015278 0.000012934 0.000009113 -0.000008443 0.000016543 -0.000000662 -0.000008511 -0.000003092 -0.000002628 -0.000009708 0.000006212 0.000001954 -0.000008422 -0.000004511 -0.000018922 -0.000030654 -0.000013552 0.000013850 -0.000013395 -0.000002632 0.000013660 0.000006052 -0.000002468 -0.000011558 0.000004391 -0.000018078 -0.000008872 0.000011311 -0.000014926 -0.000001062 -0.000002100 0.000011730 0.000005865 0.000005284 0.000000672 0.000007745 0.000007333 0.000003429 0.000012791 0.000003818 -0.000001988 -0.000004426 -0.000000083 -0.000003084 -0.000007283 0.000006360 -0.000003718 206.19949999999994 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000048220 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30618.inp" -scrdir="/scratch/" chk=000048220-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048220 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000544 0.000114 0.110777 0.028812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.854394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.8813251457 200 456 200 62 62 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 0 206.19949999999994 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.049908 0.000000 3.019441 2.329716 0.000000 1.944711 2.468893 2.494612 0.000000 2.884614 2.833385 3.758988 1.548584 0.000000 2.759928 3.330165 3.207901 1.563576 2.603368 0.000000 2.887957 1.272217 1.379969 1.559349 2.539910 2.541677 0.000000 3.365012 4.334002 5.062198 2.608455 1.541013 3.095579 3.952691 0.000000 4.228406 3.336394 3.966053 2.608362 3.139293 1.545552 3.097453 3.652390 0.000000 1.920409 4.231491 3.463617 2.976146 3.319177 4.323272 3.352355 4.023846 5.579822 0.000000 4.425099 2.864214 1.475835 3.892377 5.002844 4.536608 2.501386 6.408449 5.019246 4.536864 0.000000 2.804064 5.554909 4.352436 4.313754 4.793283 5.491276 4.607262 5.336268 6.862861 1.504541 5.232236 0.000000 4.886623 3.805885 2.490713 4.763058 5.712226 5.690979 3.475426 7.116871 6.344018 4.437904 1.521286 4.820233 0.000000 3.853670 6.000739 4.597137 5.204280 5.799086 6.395859 5.130875 6.537056 7.710103 2.528348 5.118607 1.357668 4.350022 0.000000 5.823061 4.169376 3.539709 5.547184 6.216863 6.627172 4.191849 7.681112 7.141068 5.034887 2.543359 5.443402 1.355855 4.867501 0.000000 3.848321 2.468452 4.024481 2.149462 1.105481 2.898575 2.659551 2.190630 2.861903 4.248036 5.083227 5.746731 5.917760 6.645434 6.304773 0.000000 3.045824 2.970389 3.880187 2.173008 1.106693 3.541755 2.770371 2.180869 4.159403 2.786181 4.997389 4.266377 5.424018 5.205764 5.758091 1.754503 0.000000 2.837568 4.301623 4.136631 2.180082 2.859010 1.106388 3.493228 2.766653 2.182471 4.542304 5.531806 5.623470 6.591591 6.678379 7.544527 3.335839 3.830014 0.000000 2.862362 3.701658 2.914117 2.184906 3.538708 1.107321 2.746529 4.108973 2.179670 4.541887 4.157654 5.504554 5.361572 6.269639 6.450546 3.869500 4.343724 1.775457 0.000000 3.875562 4.678679 5.419471 2.943826 2.206044 2.845736 4.317247 1.105145 3.137285 4.895659 6.774727 6.178006 7.666159 7.376913 8.316653 2.532436 3.109059 2.331838 3.894056 0.000000 4.299234 4.891566 5.908623 3.548436 2.182825 4.138010 4.722391 1.105204 4.489515 4.603555 7.176695 5.902320 7.793772 7.094255 8.207080 2.556072 2.467977 3.836964 5.178718 1.780969 0.000000 2.896891 4.936028 5.204403 2.850341 2.197852 3.361632 4.310600 1.105521 4.277647 3.600805 6.618751 4.717724 7.208302 6.006883 7.858242 3.113593 2.591868 2.830946 4.205766 1.787180 1.791252 0.000000 4.626132 3.573320 4.667291 2.913074 2.858498 2.206468 3.563457 3.149506 1.104481 5.802715 5.736320 7.180366 6.971048 8.115239 7.631389 2.377023 3.905814 2.534082 3.109078 2.537697 3.795044 3.976056 0.000000 4.936213 4.350166 4.735437 3.552681 4.156519 2.182612 4.062782 4.437635 1.105191 6.469443 5.726863 7.665726 7.122422 8.518387 8.000938 3.918660 5.208125 2.523838 2.483740 3.727201 5.282662 4.976189 1.784983 0.000000 4.614781 2.715089 3.572321 2.865100 3.473193 2.205413 2.754900 4.339512 1.103607 5.749573 4.366032 7.043822 5.757209 7.734256 6.474464 2.999456 4.335852 3.111010 2.570284 4.004080 5.103654 5.022032 1.781725 1.790659 0.000000 2.425225 3.216274 1.028819 2.575450 3.979176 3.186410 2.056689 5.076996 4.265956 3.100716 2.187117 3.763974 2.885977 4.060335 4.078904 4.476637 4.117335 3.930190 2.718516 5.438043 6.001564 5.005571 5.017351 4.935353 4.101261 0.000000 2.473891 4.537936 4.277123 3.238995 3.056887 4.620728 3.846892 3.516470 5.774999 1.103363 5.382065 2.167758 5.320693 3.279633 5.755316 4.015502 2.350144 4.698083 5.064788 4.517855 3.881256 3.077490 5.790493 6.703952 6.035269 4.039382 0.000000 2.490226 3.511008 2.856205 2.943227 3.336397 4.403576 2.792329 4.398274 5.479033 1.102983 3.714619 2.167247 3.518480 2.670457 3.995071 4.049635 2.708984 4.868622 4.592383 5.251892 4.942507 4.232085 5.735420 6.436201 5.436694 2.766297 1.805437 0.000000 4.944564 3.707831 2.111027 4.516973 5.786239 4.843893 3.266968 7.109510 5.286181 5.323043 1.108132 5.882555 2.167731 5.718586 3.272817 5.866925 5.913115 5.828252 4.238927 7.355690 7.958849 7.281966 6.144305 5.810009 4.623911 2.539810 6.238126 4.617975 0.000000 5.027437 2.389047 2.080943 4.086701 4.979188 4.712773 2.547212 6.459472 4.872950 5.099242 1.103181 5.982222 2.168350 5.936146 2.669467 4.821966 4.991548 5.777416 4.502676 6.787592 7.135744 6.844445 5.486385 5.620816 4.047840 3.021757 5.794610 4.194529 1.793597 0.000000 3.088366 6.392451 5.192400 4.822654 5.233266 5.843754 5.386708 5.475364 7.290804 2.223647 6.182713 1.099758 5.858121 2.127601 6.533442 6.271396 4.792488 5.771346 5.870675 6.277815 6.023748 4.673743 7.573900 8.018253 7.616054 4.499020 2.571071 3.129512 6.760845 6.955348 0.000000 4.788412 4.616650 2.879739 5.090193 6.142368 5.984877 4.034037 7.430385 6.843697 4.319328 2.237750 4.366796 1.101577 3.714738 2.128235 6.515707 5.842379 6.780134 5.544091 8.001853 8.159477 7.359604 7.526521 7.567687 6.382147 2.882317 5.309855 3.572188 2.574871 3.131880 5.347549 0.000000 4.718447 7.075526 5.555264 6.213789 6.831504 7.325699 6.179017 7.473650 8.690036 3.526899 5.997074 2.143987 5.133712 1.095600 5.631533 7.710019 6.248645 7.543733 7.129590 8.301726 8.023780 6.854407 9.124412 9.450628 8.742303 4.942087 4.195370 3.763200 6.491930 6.870724 2.472574 4.351856 0.000000 4.161877 5.501635 4.153965 5.166231 5.790266 6.421046 4.770260 6.751723 7.602712 2.789634 4.410008 2.145406 3.441161 1.097335 3.824382 6.497767 5.156751 6.874037 6.278287 7.588946 7.298483 6.387352 8.032016 8.454885 7.471729 3.809934 3.599031 2.470739 5.068004 5.176923 3.114237 2.865743 1.870383 0.000000 6.424948 5.147776 4.451987 6.373280 6.974766 7.535380 5.122554 8.389540 8.141966 5.391448 3.544815 5.559322 2.145425 4.764550 1.096318 7.139190 6.396438 8.395509 7.358577 9.105103 8.863976 8.486526 8.606047 9.018557 7.521159 4.846936 6.087785 4.400212 4.192420 3.763164 6.637885 2.477104 5.382372 3.669260 0.000000 6.242734 3.828193 3.813198 5.630478 6.138085 6.689402 4.182203 7.655505 6.979704 5.511108 2.799842 6.142676 2.142430 5.717784 1.096662 6.038182 5.700228 7.660662 6.625195 8.255299 8.103151 7.981342 7.381664 7.865031 6.214278 4.556966 6.099982 4.420769 3.589991 2.467372 7.235873 3.113843 6.555413 4.702749 1.868817 0.000000 C12H21NOS 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 0 206.19949999999994 AuxInfo=1/0/N:15,14,8,9,13,12,5,6,11,10,7,4,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,11.3,14.1/rA:36SO1NCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s3;s10;s11;s12;s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5772917 0.4123803 0.2858570 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= 45527 LenC2= 8632 LenP2D= 27538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.49D-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= 195 195 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -996.586687405662 -996.406608254919 0.180079150742 -996.770327859559 -0.363719604639 -996.726637798479 0.043690061079 -996.941940298229 -0.215302499750 -996.981588424612 -0.039648126383 -996.984372230346 -0.002783805734 -996.985212810288 -0.000840579941 -996.985265558841 -0.000052748553 -996.985267291099 -0.000001732259 -996.985432201871 -0.000164910772 -996.985432549862 -0.000000347990 -996.985432419353 0.000000130508 -996.985432749563 -0.000000330209 -996.985432769431 -0.000000019868 -996.985432770593 -0.000000001162 -996.985432770784 -0.000000000191 -996.985432770793 -0.000000000009 -996.985432771 18 9.926714375895e+02 -4.668568127577e+03 1.514029932071e+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= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085750. 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= 8.56D-15 1.00D-09 XBig12= 2.51D+02 8.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 5.41D+01 2.08D+00. 108 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 1.67D-01 5.11D-02. 108 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 4.33D-05 1.08D-03. 52 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 2.65D-09 3.96D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 1.43D-13 3.50D-08. 1 vectors produced by pass 6 Test12= 8.56D-15 1.00D-09 XBig12= 1.08D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.067 -12.087 152.185 -2.822 -6.671 129.192 306.220 -20.053 247.214 -4.759 -37.264 260.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198.600S 2017-05-13T11:04:36.000+02:00 -88.07860 -18.73012 -14.02201 -9.99686 -9.95115 -9.93787 -9.93206 -9.92040 -9.91503 -9.90483 -9.90481 -9.90237 -9.89357 -9.88226 -9.87966 -7.67933 -5.70260 -5.69803 -5.68862 -0.94224 -0.84133 -0.76000 -0.73120 -0.71337 -0.67626 -0.66794 -0.64070 -0.61438 -0.57709 -0.55764 -0.53331 -0.52031 -0.50763 -0.49184 -0.44834 -0.43225 -0.42763 -0.41674 -0.41143 -0.40330 -0.39082 -0.38246 -0.37139 -0.36510 -0.35710 -0.35191 -0.34170 -0.33006 -0.32534 -0.32169 -0.31588 -0.30919 -0.30824 -0.30320 -0.29552 -0.28252 -0.26376 -0.24114 -0.23545 -0.21646 -0.20757 -0.19000 -0.04911 -0.03805 -0.02879 0.00161 0.03139 0.06991 0.08497 0.09111 0.09981 0.10840 0.11246 0.11827 0.12355 0.12733 0.12854 0.13288 0.13572 0.14513 0.14813 0.15333 0.16110 0.16592 0.16799 0.17032 0.17771 0.17819 0.18618 0.18973 0.19480 0.20632 0.21549 0.22210 0.23188 0.24300 0.25281 0.25362 0.25736 0.27149 0.27960 0.28437 0.29662 0.29789 0.30291 0.30676 0.30922 0.31860 0.32947 0.33242 0.33535 0.34455 0.35553 0.36058 0.36476 0.37876 0.38780 0.39761 0.40447 0.40888 0.41895 0.43552 0.45786 0.45958 0.47812 0.48772 0.49866 0.50788 0.51869 0.53825 0.54960 0.55220 0.56361 0.57235 0.58604 0.59572 0.60981 0.64680 0.66223 0.67876 0.71713 0.75493 0.77780 0.78384 0.81766 0.82469 0.84765 0.86455 0.90289 0.91215 0.91591 0.92738 0.94493 0.97166 0.97702 1.00589 1.01182 1.03409 1.05326 1.06511 1.08711 1.09459 1.10944 1.11991 1.12961 1.14536 1.15504 1.16868 1.17275 1.18733 1.19680 1.21680 1.23394 1.25037 1.28554 1.32544 1.34147 1.37691 1.40610 1.50484 1.76026 5.17639 5.20618 5.29444 7.48450 22.38405 22.38561 22.44032 22.57054 22.58602 22.59178 22.60233 22.64376 22.66586 22.67100 22.67800 22.68671 31.50975 41.58506 191.72879 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.119583 -0.272777 -0.351889 -0.220035 -0.398233 -0.371188 0.256325 -0.708756 -0.704407 -0.708645 -0.453249 -0.013245 -0.018520 -0.550641 -0.556893 0.259693 0.222743 0.234571 0.218453 0.218842 0.216556 0.229713 0.224186 0.212524 0.249970 0.311086 0.271574 0.279404 0.224458 0.251015 0.226793 0.209832 0.221364 0.222524 0.217034 0.230234 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 S O N C C C C C C C C C C C C 0.119583 -0.272777 -0.040803 -0.220035 0.084203 0.081836 0.256325 -0.043645 -0.017727 -0.157667 0.022224 0.213547 0.191312 -0.106753 -0.109624 0.00000 -4.73466349e-01 5.10128195e-01 -5.38435599e-01 1.94067199e+02 -1.20869531e+01 1.52185244e+02 -2.82208342e+00 -6.67145606e+00 1.29191792e+02 -15.3079 -12.5716 -5.4430 -0.0021 -0.0021 -0.0013 11.9197 15.7435 32.9091 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 -9.9936 10.5200 32.7387 41.7892 51.9202 84.4082 99.1754 102.0565 114.4185 134.0312 147.0228 183.7238 209.7073 218.4213 245.5759 255.0686 282.7312 312.0936 321.7093 333.6966 359.5603 396.5214 397.7933 406.0819 423.6547 554.9703 567.7502 657.0139 672.3028 697.2449 717.3116 725.1361 764.3522 795.1292 833.4135 881.0896 891.3333 917.5608 930.2476 938.6315 949.5770 955.2512 964.7226 999.4075 1005.0637 1020.9629 1046.8087 1053.8252 1072.9948 1083.6294 1109.7574 1145.0796 1152.1040 1174.3382 1199.9619 1209.0768 1236.8632 1254.8649 1259.4728 1281.2243 1290.9607 1292.1564 1324.7969 1337.8164 1340.7437 1387.2172 1398.4734 1419.4588 1426.9371 1450.2749 1453.8931 1463.8742 1470.5234 1479.2722 1480.8340 1486.9712 1492.0712 1497.1164 1591.4232 1652.0213 1658.3007 2978.9094 2984.0456 2988.9377 2992.6129 3001.8613 3011.4943 3042.6001 3047.3832 3069.3900 3075.5070 3078.0847 3081.7871 3084.0676 3084.1637 3088.9680 3093.7464 3098.6724 3110.2253 3198.5740 3200.0856 3426.6921 3.2897 2.8961 3.6807 5.4893 3.9904 2.5962 2.3341 2.5140 3.0384 2.1240 3.1011 1.8291 2.9677 1.1185 2.8301 3.4478 2.0925 3.5974 2.4928 3.3860 2.3066 3.9111 2.9820 3.0907 2.5508 2.6624 2.1478 1.6731 2.6010 1.4270 2.8595 2.3849 1.8361 1.3641 1.9538 1.3828 2.2602 1.9196 1.7713 1.8711 1.3453 1.6235 1.5244 1.1510 1.1118 1.8255 2.2094 3.3502 2.3254 1.3785 1.9348 2.0883 2.0384 3.0498 1.5303 2.1936 1.1920 1.2022 1.1833 1.1998 1.2367 1.2308 1.3562 1.2460 1.4798 1.2152 1.1961 1.1488 1.1685 1.1567 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