Gaussian 09 GINC-KIMIK2070 CBGUSER 000213998 EM64L-G09RevD.01 25-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 252.13879999999983 0 1 AuxInfo=1/0/N:14,15,18,19,9,10,16,17,11,12,13,8,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:39O1O1OOO1NNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s5s6s7;s9;s10;s3s6;s4s7;s3;s4;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8602.inp" -scrdir="/scratch/" chk=000213998.chk nprocshared=4 mem=3GB #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 000213998 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 11 12 16 18 17 19 13 11 13 16 12 13 17 9 10 11 12 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2103 1.2133 1.4148 1.4463 1.4151 1.446 1.2146 1.428 1.4254 1.5091 1.4279 1.4283 1.5102 1.5516 1.554 1.5339 1.5276 1.5229 1.111 1.1109 1.5215 1.1144 1.1093 1.0997 1.0965 1.098 1.096 1.1021 1.0969 1.1083 1.1162 1.1081 1.1159 1.0937 1.0963 1.0944 1.0938 1.0963 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 16 17 11 11 13 12 12 13 9 9 9 10 10 11 8 8 8 14 14 20 8 8 8 15 15 22 1 1 6 2 2 7 5 5 6 9 9 9 24 24 25 10 10 10 27 27 28 3 3 3 6 6 30 4 4 4 7 7 32 3 3 3 34 34 35 4 4 4 37 37 38 3 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 16 16 13 17 17 10 11 12 11 12 12 14 20 21 20 21 21 15 22 23 22 23 23 6 8 8 7 8 8 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.9389 115.9651 124.6048 118.1 117.1849 124.7288 118.7277 116.3022 112.1565 106.4623 107.1888 105.9193 108.8259 116.3843 112.9394 108.6064 108.7866 110.0582 110.0792 106.1283 114.6163 108.22 108.8462 109.2612 109.698 105.8243 119.0696 122.5685 118.3482 118.0967 123.4463 118.4569 121.1864 121.5766 117.192 112.3962 112.6165 110.7028 107.3602 106.4574 106.9547 112.1795 112.0592 110.8536 107.0861 107.2139 107.1656 109.3887 112.777 102.9214 109.2121 108.7942 113.5235 109.6139 112.8373 102.9159 108.7319 109.0649 113.5078 110.0631 102.3539 111.0193 111.1201 110.8303 111.1754 109.6569 102.4189 111.2592 111.0448 110.8235 111.3565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 16 16 16 19 19 19 17 17 17 13 13 16 16 11 11 16 16 11 11 11 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 18 18 18 17 17 17 19 19 19 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 30 31 34 35 36 7 32 33 37 38 39 1 8 1 8 5 7 5 7 3 30 31 3 30 31 2 8 2 8 5 6 5 6 4 32 33 4 32 33 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 1 6 1 6 1 6 2 7 2 7 2 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -85.9234 35.8208 158.5357 -63.7493 178.0419 59.3366 -88.4346 32.897 155.6221 -68.5633 173.4597 54.3949 172.0569 -6.6352 -11.8775 169.4304 -173.3666 4.2284 10.5349 -171.87 -88.0544 148.0786 23.6722 88.3056 -35.5614 -159.9679 177.6767 -2.2618 3.5407 -176.3979 178.0717 0.4867 -7.6639 174.7511 88.3516 -35.4217 -159.6726 -86.274 149.9526 25.7018 174.3997 52.0253 -63.07 58.9866 -63.3878 -178.483 -66.2153 171.4104 56.3151 53.1431 -69.0534 176.3832 168.8855 46.689 -67.8743 -65.2781 172.5254 57.9621 66.3399 -115.0166 -53.2129 125.4306 -174.282 4.3616 -61.1845 118.7505 60.3187 -119.7463 179.8307 -0.2343 -63.0361 58.3821 178.0623 58.5221 179.9403 -60.3795 175.1587 -63.4231 56.2571 -69.7957 50.705 170.3836 51.8335 172.3342 -67.9872 167.4225 -72.0768 47.6018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 11013 LenP2D= 35654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00258 0.00346 0.00449 0.00484 0.00545 0.00665 0.00711 0.00851 0.00940 0.00995 0.01165 0.01296 0.01386 0.01498 0.02900 0.03272 0.03549 0.03566 0.04050 0.04704 0.04753 0.04824 0.05415 0.05452 0.05699 0.05729 0.05879 0.07052 0.07405 0.07530 0.07668 0.08193 0.08475 0.08799 0.09962 0.09975 0.10444 0.10480 0.11635 0.12057 0.12293 0.12468 0.13715 0.14213 0.14456 0.15380 0.15703 0.15884 0.15963 0.15984 0.16001 0.16002 0.16008 0.16022 0.16061 0.16111 0.16660 0.17399 0.21808 0.22329 0.22515 0.23014 0.23730 0.24481 0.24840 0.25021 0.25246 0.26349 0.26587 0.26986 0.27382 0.28552 0.29196 0.29970 0.30169 0.30548 0.31326 0.31706 0.32142 0.32164 0.32485 0.32505 0.32559 0.32653 0.32864 0.32994 0.33350 0.33628 0.33776 0.33927 0.33960 0.34059 0.34106 0.34130 0.34186 0.34264 0.34410 0.34465 0.34803 0.38132 0.38650 0.38971 0.39547 0.40794 0.42671 0.44147 0.47404 0.79146 0.97727 0.98695 RFO step: Lambda=-2.11015982D-07. 1 2 3 0.00221689 0.00000236 0.00000000 0.00000162 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.37456 2.38219 2.72625 2.78370 2.72881 2.78247 2.37478 2.68242 2.68170 2.83002 2.68137 2.68746 2.82751 2.94070 3.01082 2.90412 2.89264 2.91608 2.08767 2.08424 2.91218 2.09102 2.09516 2.08714 2.08987 2.08722 2.08458 2.08498 2.08875 2.08842 2.07551 2.08810 2.07493 2.09220 2.07959 2.09283 2.09143 2.07987 2.09308 1.99857 2.00028 2.17303 2.06010 2.04995 2.17464 2.07720 2.03039 1.93450 1.91295 1.92238 1.82241 1.87544 1.99363 1.99014 1.87443 1.88158 1.91409 1.90880 1.89221 2.01499 1.84774 1.89694 1.91912 1.91149 1.86732 2.10625 2.12269 2.05075 2.10164 2.13267 2.04663 2.12926 2.12102 2.03232 1.94773 1.94395 1.92052 1.90135 1.87527 1.87219 1.95110 1.95743 1.90637 1.88189 1.87666 1.88762 1.97471 1.95346 1.83553 1.86493 1.86836 1.96720 1.97441 1.95327 1.83345 1.85758 1.87854 1.96767 1.94162 1.83979 1.94795 1.92504 1.89813 1.91086 1.94161 1.84013 1.94604 1.92609 1.89742 1.91220 -1.27897 0.82921 2.97086 -0.86888 -2.95549 1.25471 -1.27530 0.82295 2.96371 -0.87497 -2.96304 1.24636 3.12473 0.07135 -0.00029 -3.05367 -2.96340 0.21439 0.16171 -2.94369 -1.51737 2.60815 0.49649 1.63961 -0.51805 -2.62971 3.05172 -0.16031 -0.04107 3.03008 3.01017 -0.16743 -0.17904 2.92655 1.70825 -0.44377 -2.55745 -1.38852 2.74264 0.62897 3.06469 0.94016 -1.09555 1.06226 -1.06227 -3.09799 -1.14534 3.01331 0.97760 0.99737 -1.12998 -3.13072 3.05579 0.92843 -1.07231 -1.10393 3.05191 1.05117 0.67922 -2.55147 -1.39390 1.65859 2.84579 -0.38490 -0.62627 2.58710 1.48268 -1.58713 -2.78779 0.42559 -1.06443 1.06479 3.13865 1.03805 -3.11592 -1.04206 3.11093 -1.04304 1.03082 -1.13962 0.97649 3.06885 0.94898 3.06509 -1.12573 2.99616 -1.17092 0.92144 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00007 0.00008 0.00001 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00006 -0.00005 0.00004 -0.00002 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00006 0.00009 -0.00008 0.00009 0.00007 -0.00002 0.00001 -0.00008 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00009 0.00005 -0.00002 0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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0.00273 0.00241 0.00261 -0.00272 -0.00232 -0.00218 -0.00279 -0.00239 -0.00225 -0.00240 -0.00200 -0.00185 0.00080 0.00139 0.00104 0.00163 0.00047 0.00106 -0.00148 -0.00096 -0.00174 -0.00122 -0.00135 -0.00083 -0.00046 -0.00059 -0.00063 -0.00012 -0.00026 -0.00030 -0.00023 -0.00036 -0.00040 -0.00033 -0.00041 -0.00028 -0.00077 -0.00086 -0.00072 -0.00076 -0.00084 -0.00071 2.37447 2.38218 2.72614 2.78375 2.72879 2.78252 2.37473 2.68257 2.68170 2.83001 2.68127 2.68768 2.82755 2.94078 3.01062 2.90429 2.89278 2.91610 2.08766 2.08426 2.91223 2.09097 2.09519 2.08719 2.08999 2.08730 2.08470 2.08500 2.08882 2.08835 2.07547 2.08805 2.07486 2.09224 2.07966 2.09294 2.09149 2.07992 2.09317 1.99855 2.00025 2.17310 2.06012 2.04984 2.17483 2.07689 2.03051 1.93427 1.91297 1.92204 1.82246 1.87582 1.99379 1.99016 1.87460 1.88138 1.91424 1.90881 1.89205 2.01498 1.84750 1.89707 1.91896 1.91183 1.86725 2.10621 2.12275 2.05079 2.10152 2.13277 2.04662 2.12930 2.12111 2.03220 1.94779 1.94398 1.92053 1.90120 1.87538 1.87214 1.95087 1.95765 1.90630 1.88183 1.87676 1.88765 1.97474 1.95327 1.83556 1.86508 1.86827 1.96726 1.97414 1.95319 1.83363 1.85770 1.87858 1.96768 1.94163 1.83972 1.94779 1.92507 1.89831 1.91086 1.94159 1.84005 1.94598 1.92603 1.89754 1.91228 -1.27877 0.82950 2.97114 -0.86835 -2.95497 1.25536 -1.27651 0.82165 2.96249 -0.87588 -2.96383 1.24556 3.12438 0.07042 0.00018 -3.05378 -2.96301 0.21481 0.16129 -2.94408 -1.51846 2.60716 0.49539 1.63927 -0.51829 -2.63005 3.05261 -0.15992 -0.04019 3.03047 3.01006 -0.16757 -0.17915 2.92641 1.70872 -0.44312 -2.55688 -1.38806 2.74328 0.62952 3.06732 0.94247 -1.09304 1.06495 -1.05989 -3.09541 -1.14262 3.01572 0.98021 0.99465 -1.13230 -3.13290 3.05300 0.92604 -1.07455 -1.10632 3.04991 1.04931 0.68002 -2.55009 -1.39286 1.66022 2.84626 -0.38384 -0.62775 2.58615 1.48095 -1.58834 -2.78913 0.42476 -1.06489 1.06419 3.13801 1.03793 -3.11618 -1.04236 3.11070 -1.04340 1.03042 -1.13995 0.97608 3.06857 0.94821 3.06423 -1.12645 2.99540 -1.17177 0.92073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.008894 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.900633e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 11 12 16 18 17 19 13 11 13 16 12 13 17 9 10 11 12 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2566 1.2606 1.4427 1.4731 1.444 1.4724 1.2567 1.4195 1.4191 1.4976 1.4189 1.4221 1.4963 1.5561 1.5933 1.5368 1.5307 1.5431 1.1047 1.1029 1.5411 1.1065 1.1087 1.1045 1.1059 1.1045 1.1031 1.1033 1.1053 1.1051 1.0983 1.105 1.098 1.1071 1.1005 1.1075 1.1067 1.1006 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 16 17 11 11 13 12 12 13 9 9 9 10 10 11 8 8 8 14 14 20 8 8 8 15 15 22 1 1 6 2 2 7 5 5 6 9 9 9 24 24 25 10 10 10 27 27 28 3 3 3 6 6 30 4 4 4 7 7 32 3 3 3 34 34 35 4 4 4 37 37 38 3 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 13 16 16 13 17 17 10 11 12 11 12 12 14 20 21 20 21 21 15 22 23 22 23 23 6 8 8 7 8 8 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.5094 114.6078 124.5052 118.0349 117.4535 124.598 119.0147 116.3325 110.839 109.604 110.1445 104.4165 107.4549 114.2265 114.0267 107.3968 107.8065 109.6696 109.3664 108.4159 115.4507 105.8679 108.6868 109.9576 109.5203 106.9896 120.6794 121.6212 117.4996 120.415 122.1928 117.2634 121.9977 121.5257 116.4432 111.597 111.38 110.0375 108.9391 107.4451 107.2687 111.7897 112.1523 109.2267 107.8246 107.5244 108.1529 113.1428 111.9248 105.1681 106.8524 107.0494 112.7125 113.1254 111.9139 105.049 106.4313 107.6327 112.7393 111.2466 105.4122 111.6095 110.2964 108.7551 109.4842 111.246 105.4317 111.5001 110.3568 108.7143 109.5608 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 18 16 16 16 19 19 19 17 17 17 13 13 16 16 11 11 16 16 11 11 11 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 18 18 18 17 17 17 19 19 19 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 30 31 34 35 36 7 32 33 37 38 39 1 8 1 8 5 7 5 7 3 30 31 3 30 31 2 8 2 8 5 6 5 6 4 32 33 4 32 33 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 1 6 1 6 1 6 2 7 2 7 2 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -73.2798 47.5103 170.2177 -49.7829 -169.3369 71.8898 -73.0691 47.1517 169.808 -50.132 -169.7699 71.4114 179.0337 4.0882 -0.0168 -174.9624 -169.7901 12.2834 9.2655 -168.661 -86.9387 149.4359 28.4469 93.943 -29.6824 -150.6714 174.8506 -9.1853 -2.3531 173.6111 172.4701 -9.5928 -10.2583 167.6787 97.8753 -25.4263 -146.5308 -79.5565 157.1418 36.0373 175.5937 53.8672 -62.7707 60.8628 -60.8637 -177.5015 -65.6234 172.6501 56.0123 57.1452 -64.743 -179.377 175.0836 53.1954 -61.4386 -63.2504 174.8614 60.2274 38.9164 -146.1887 -79.8648 95.0302 163.0517 -22.0533 -35.8828 148.2301 84.9514 -90.9357 -159.7284 24.3845 -60.9872 61.0078 179.8312 59.4759 -178.5292 -59.7057 178.2432 -59.7619 59.0616 -65.2953 55.9487 175.8324 54.3728 175.6168 -64.4995 171.6671 -67.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 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5.612268 5.700368 4.728608 3.318061 3.321405 1.593256 2.593084 0.000000 1.256561 3.732639 3.257997 5.020524 3.647590 1.419478 2.870282 1.536793 2.527469 2.473741 0.000000 3.731550 1.260598 5.024171 3.365439 3.648993 2.868847 1.418918 1.530721 2.530889 2.518859 2.575934 0.000000 3.642545 3.645992 3.311702 3.167539 1.256680 1.419097 1.422141 2.940741 4.318126 3.651705 2.512164 2.515433 0.000000 3.308878 3.371740 5.162352 5.419698 5.819270 4.073179 4.138432 2.599671 1.543122 3.994738 3.063614 3.119708 4.625389 0.000000 4.517457 3.206252 7.078488 6.238129 5.852178 4.740172 4.116465 2.650203 3.121956 1.541058 3.903623 3.099803 4.817050 4.597537 0.000000 2.774994 5.602821 1.442667 5.345407 2.794491 1.497582 3.772118 3.901414 4.978679 4.546583 2.501189 4.360627 2.493222 5.123628 6.047435 0.000000 5.608919 2.792063 5.506269 1.444023 2.764498 3.758784 1.496256 3.898854 5.003530 4.568255 4.360350 2.512296 2.479726 5.232636 5.048446 4.942700 0.000000 4.532469 6.281812 1.473070 4.825198 3.256910 3.100449 4.421990 5.291228 6.116464 6.380685 4.143545 5.245547 3.362491 5.665102 7.743287 2.452434 5.109871 0.000000 6.370242 3.226981 6.056900 1.472421 4.471080 4.938957 3.099612 4.780698 5.246226 5.956878 5.280902 3.441824 4.043572 4.808114 6.337900 6.037333 2.454374 5.407749 0.000000 2.609244 3.903305 5.639305 6.594036 6.181102 4.133427 4.619107 2.161038 1.104749 2.737836 2.736975 3.465144 4.942435 2.179294 3.330918 5.148312 5.946028 6.539631 6.315616 0.000000 3.916302 2.570912 6.443542 5.779606 6.164563 4.610537 4.108129 2.165128 1.102931 2.818104 3.469823 2.709241 4.926921 2.174039 2.758893 5.928800 5.131452 7.024554 5.312240 1.790749 0.000000 2.739852 4.194875 5.646989 6.629445 5.343169 3.613596 4.217210 2.174148 2.815414 1.106521 2.577058 3.450632 4.288348 4.219310 2.182500 4.587240 5.558871 6.629567 6.865407 2.509451 3.209539 0.000000 3.470654 3.581908 5.443377 5.475163 4.073288 3.068519 3.067383 2.213512 3.540237 1.108711 2.694002 2.740245 3.187982 4.799985 2.178513 4.211138 4.224267 6.139307 6.000811 3.750881 3.815697 1.780610 0.000000 2.764190 4.103572 4.300879 5.583403 5.569818 3.664840 4.294918 2.886540 2.203569 4.324683 2.753280 3.559682 4.445520 1.104468 5.219604 4.453486 5.485436 4.898401 5.118269 2.537907 3.103932 4.401074 5.008017 0.000000 4.022942 2.854459 5.313703 4.584667 5.544833 4.192288 3.730653 2.884025 2.201934 4.369147 3.480888 2.819270 4.421716 1.105909 4.866233 5.335576 4.579415 5.530146 3.804445 3.107784 2.531679 4.830242 5.048889 1.798820 0.000000 4.094004 4.137234 6.072648 6.347382 6.922123 5.140999 5.197007 3.546184 2.183835 4.774581 4.056497 4.098114 5.729663 1.104509 5.175323 6.120128 6.221125 6.599465 5.570602 2.515878 2.506192 4.887996 5.685637 1.780791 1.779937 0.000000 4.696820 3.519029 7.528593 6.837916 6.682043 5.331506 4.815197 2.971776 2.858990 2.203128 4.276660 3.594753 5.560114 4.326635 1.103114 6.622718 5.778831 8.251242 6.720129 2.916018 2.280200 2.512048 3.105862 5.056699 4.712184 4.684516 0.000000 5.124074 2.556706 7.329145 5.595573 5.681631 4.936433 3.748985 2.906286 3.447235 2.207813 4.296750 2.774235 4.708911 4.744839 1.103324 6.347627 4.401685 7.795361 5.666691 3.951289 2.915739 3.113933 2.592742 5.466254 4.761539 5.358785 1.783059 0.000000 5.170898 4.195934 7.741343 7.035115 6.373626 5.390186 4.883322 3.586165 4.143668 2.172199 4.645607 4.051010 5.456906 5.651560 1.105321 6.587481 5.745254 8.462733 7.265834 4.187872 3.814077 2.539133 2.457696 6.215124 5.961270 6.209789 1.781259 1.788562 0.000000 3.758816 6.047448 2.119733 5.365003 2.353031 2.103264 3.962201 4.576350 5.824358 5.025251 3.338647 4.817163 2.549909 6.057771 6.476249 1.105145 4.916383 2.659776 6.289492 6.052283 6.694556 5.157576 4.459260 5.463794 6.164981 7.093745 7.185897 6.698746 6.908698 0.000000 2.363066 6.090006 2.028978 6.310122 3.754569 2.100844 4.501205 4.049308 4.999174 4.484185 2.557906 4.844373 3.333758 5.279151 6.024972 1.098311 5.795482 3.346856 6.921547 4.928926 5.994461 4.259967 4.231113 4.567962 5.701418 6.188114 6.525677 6.506496 6.478724 1.834378 0.000000 6.087814 2.360100 6.444648 2.120656 3.765737 4.504812 2.096448 4.038304 4.998762 4.537151 4.843580 2.553964 3.345032 5.362676 4.669125 5.814382 1.104976 6.143312 2.659901 5.978736 4.885894 5.609726 4.295702 5.820833 4.679631 6.257376 5.361085 3.840098 5.348689 5.846700 6.572908 0.000000 6.051295 3.760356 5.633675 2.028344 2.376693 3.978161 2.107062 4.559566 5.832290 5.004289 4.820264 3.337159 2.571495 6.154137 5.555046 4.962442 1.098006 5.176615 3.346146 6.691516 6.017749 5.956603 4.427866 6.307730 5.577625 7.182601 6.411079 4.953389 6.093999 4.691578 5.847282 1.834269 0.000000 5.177718 6.706026 2.139563 4.904048 2.915915 3.435695 4.612557 5.810519 6.827349 6.723171 4.692292 5.650266 3.425681 6.536357 8.079641 2.674556 5.124938 1.107145 5.744257 7.268036 7.689738 7.020411 6.303567 5.843446 6.359411 7.524227 8.706724 8.089050 8.706722 2.402181 3.625443 6.210244 4.956131 0.000000 5.189600 7.117598 2.059760 5.583741 4.333615 4.084337 5.404481 6.140714 6.787950 7.312528 4.971097 6.140974 4.429702 6.140101 8.675463 3.342798 6.042532 1.100471 6.010404 7.169209 7.723922 7.499816 7.149044 5.279464 6.014175 6.968948 9.107788 8.745871 9.431648 3.612612 4.069143 7.064011 6.157012 1.811647 0.000000 4.507896 5.428282 2.144310 3.837759 2.962612 2.926535 3.689340 4.784878 5.564739 6.009198 3.897445 4.504937 2.905584 5.031661 7.250646 2.844379 4.263963 1.107479 4.318338 6.146392 6.380210 6.406392 5.836728 4.402428 4.723512 5.984036 7.735718 7.181485 8.049670 3.135534 3.822649 5.269872 4.478096 1.800207 1.802932 0.000000 6.827616 2.902534 6.940571 2.138675 5.138409 5.542751 3.438142 4.927372 5.292192 5.950297 5.714117 3.501952 4.627315 5.015108 6.056626 6.780627 2.678797 6.408544 1.106740 6.393502 5.127191 6.926851 6.055706 5.536764 3.999392 5.682396 6.391697 5.255426 6.964370 7.040259 7.598326 2.405532 3.624886 6.733396 7.056854 5.333919 0.000000 7.195200 4.302785 6.502822 2.059569 5.109255 5.731654 4.082300 5.789278 6.179938 7.022583 6.162395 4.509857 4.850239 5.554578 7.433392 6.674573 3.345360 5.654242 1.100620 7.235277 6.277193 7.902050 7.053638 5.776856 4.514134 6.239441 7.789413 6.760319 8.366323 6.892563 7.611704 3.616318 4.068484 5.974242 6.102590 4.561885 1.812101 0.000000 5.538374 2.911671 5.423393 2.142491 4.443043 4.388605 2.919936 4.108079 4.393948 5.460519 4.547992 2.989765 3.782643 3.780830 5.954508 5.493658 2.841093 4.935844 1.107612 5.438764 4.571439 6.266718 5.650722 4.050735 2.774204 4.540169 6.225470 5.431433 6.955922 5.923854 6.297443 3.127129 3.820082 5.461956 5.492311 3.851196 1.799527 1.804015 0.000000 0.4148276 0.3624476 0.2600690 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10980 LenP2D= 35471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -953.196497122572 -952.775051457363 0.421445665208 -953.542373561314 -0.767322103950 -953.686373372110 -0.143999810796 -953.697539143651 -0.011165771542 -953.700428183862 -0.002889040211 -953.700563567419 -0.000135383557 -953.700582682179 -0.000019114759 -953.700588218972 -0.000005536794 -953.700960405987 -0.000372187014 -953.700960909098 -0.000000503112 -953.700961075723 -0.000000166625 -953.700961373373 -0.000000297650 -953.700961440119 -0.000000066746 -953.700961442019 -0.000000001900 -953.700961442229 -0.000000000210 -953.700961442338 -0.000000000109 -953.700961442355 -0.000000000016 -953.700961442 18 9.501812121480e+02 -5.544475640020e+03 1.983297922204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53486805e-01 1.63039938e-01 -2.84109677e-02 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 8 8 8 8 8 7 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 -0.027613120 -0.063908744 0.000695721 0.069359905 0.005980516 -0.009991144 -0.008281422 -0.012106637 -0.009097383 -0.009555653 0.012023226 -0.005270468 -0.034793083 0.052009417 0.010734575 0.005152081 0.003499138 0.001739526 -0.005120149 -0.004870819 0.005989854 -0.004178134 0.000793380 0.000583815 0.010006696 -0.012078051 -0.003301186 -0.001949423 -0.009349859 0.008906715 0.018542510 0.062936558 0.002554345 -0.066854688 0.004315155 0.012146374 0.032225985 -0.047864969 -0.003681845 -0.005232862 0.000278360 -0.008464634 0.012488917 0.002174176 0.000285398 0.004715442 -0.013623654 0.007993307 -0.012438348 0.001055602 0.009801729 0.000349586 -0.002867807 -0.010031407 -0.004245510 0.001734508 -0.009359365 -0.000911554 0.003212244 0.001740984 -0.003663326 0.001758072 0.001811053 0.000368088 0.005859496 -0.002030823 -0.000032710 0.000784825 -0.000275364 -0.003886655 -0.000442096 0.001316738 0.002360559 0.006083395 0.000278693 0.001874570 -0.001830588 -0.003660012 0.000130420 -0.004030838 -0.004013228 -0.000293787 -0.000424449 0.000774207 0.000230074 -0.003731682 0.004841177 0.003480484 -0.001964382 0.000482256 0.008992064 0.010790954 0.005322621 -0.003122591 -0.002487435 0.001038336 0.006415949 -0.013062765 0.002388230 -0.005133958 0.007545339 0.002751911 -0.001957175 0.006943031 -0.004044905 0.002619617 0.006790204 -0.002173524 0.009649715 0.001946267 0.000067307 0.005982213 -0.000078150 -0.005746395 0.004319270 -0.003790939 -0.003103188 0.069359905 0.015845517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.723630931865 -953.723649039791 -0.000018107926 -953.723646467125 0.000002572665 -953.723649284022 -0.000002816897 -953.723649366799 -0.000000082777 -953.723649369419 -0.000000002620 -953.723649370272 -0.000000000854 -953.723649370326 -0.000000000053 -953.723649370348 -0.000000000023 -953.723649370 9 9.493303774993e+02 -5.506957599352e+03 1.964909078937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781303 -18.777449 -18.777442 -18.776336 -18.772489 -14.078019 -14.076203 -10.069604 -10.040197 -10.036858 -9.994055 -9.990781 -9.959008 -9.942522 -9.938293 -9.929692 -9.907664 -9.897549 -9.888340 -1.017123 -0.989285 -0.985348 -0.954970 -0.951067 -0.894694 -0.864491 -0.774693 -0.695390 -0.690991 -0.669155 -0.662866 -0.626671 -0.616204 -0.602524 -0.577375 -0.569444 -0.543508 -0.520324 -0.486681 -0.470933 -0.454536 -0.447664 -0.437330 -0.430171 -0.428115 -0.419020 -0.410620 -0.402387 -0.398896 -0.394087 -0.387789 -0.385616 -0.379404 -0.374326 -0.362993 -0.356693 -0.353043 -0.346241 -0.343053 -0.335146 -0.323117 -0.313388 -0.305154 -0.297016 -0.286651 -0.285497 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13253 0.85912 0.97616 0.86381 1.25463 1.09858 1.02013 0.36569 0.28160 0.35517 1.13252 0.85912 0.97243 0.87306 1.04073 1.31042 1.02547 0.23158 0.42380 0.35653 1.13240 0.85937 0.95015 0.89315 1.26110 1.04039 1.10803 0.44462 0.23201 0.30519 1.13240 0.85936 0.94972 0.89277 1.25848 1.18739 0.96399 0.42444 0.40324 0.15813 1.13252 0.85914 0.97416 0.86705 1.23116 1.11862 1.02923 0.37820 0.30014 0.34230 1.15926 0.83087 0.82707 0.72790 0.97687 0.98003 1.11821 0.11210 0.07855 0.39708 1.15926 0.83087 0.82620 0.73372 0.97054 0.98688 1.11729 0.08470 0.11163 0.39032 1.17433 0.81376 0.72076 0.60537 0.84916 0.86132 0.88851 -0.04837 0.02051 0.02648 1.17428 0.81421 0.72256 0.66476 0.93049 0.89700 0.83440 0.16574 0.16148 0.04385 1.17434 0.81410 0.72460 0.65461 0.89050 0.90941 0.83676 0.09448 0.18284 0.11625 1.17456 0.81385 0.78875 0.29981 0.91733 0.82193 0.73145 0.06219 0.05199 0.14555 1.17457 0.81386 0.78749 0.31224 0.84510 0.89129 0.73246 0.05078 0.07594 0.14099 1.17446 0.81433 0.79470 0.15324 0.85118 0.85270 0.79462 0.12260 0.07426 0.14024 1.17422 0.81433 0.72107 0.71203 0.92647 0.91372 0.87198 0.22554 0.21660 0.14800 1.17422 0.81435 0.72247 0.70520 0.85687 0.93370 0.92420 0.12295 0.23580 0.21583 1.17444 0.81418 0.75338 0.62055 0.72542 1.01933 0.82123 0.07465 0.18898 0.08909 1.17444 0.81418 0.75365 0.61860 0.96722 0.74543 0.85298 0.17954 0.08682 0.08918 1.17437 0.81434 0.74975 0.67461 0.96593 0.70922 0.95535 0.21049 0.06245 0.19036 1.17437 0.81433 0.75030 0.67157 0.90576 0.96071 0.76317 0.17237 0.19799 0.09032 0.51060 0.26062 0.51191 0.25030 0.51045 0.23904 0.51408 0.27325 0.51014 0.24717 0.51102 0.27114 0.51020 0.26654 0.51162 0.25775 0.50896 0.24288 0.50915 0.27019 0.50871 0.25058 0.50989 0.23373 0.50915 0.25472 0.50980 0.23066 0.51113 0.26374 0.51377 0.25084 0.51380 0.26400 0.51130 0.26416 0.51365 0.25110 0.51476 0.26874 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N 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 -0.207406 -0.225653 -0.226414 -0.229926 -0.232521 -0.207930 -0.211428 0.088185 -0.408756 -0.397897 0.192587 0.175295 0.227677 -0.723966 -0.705582 -0.281256 -0.282043 -0.506852 -0.500889 0.228782 0.237791 0.250512 0.212672 0.242691 0.217845 0.223261 0.230629 0.248163 0.220656 0.240708 0.256380 0.236127 0.259539 0.225130 0.235389 0.222202 0.224545 0.235253 0.216501 0.00000 7.99967020e-01 -4.71823005e-02 2.83445946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0333 -0.1199 0.7204 2.1605 -119.6602 -121.1759 -107.8007 -5.5311 -0.0178 -8.5068 -3.4480 -4.9636 8.4116 -5.5311 -0.0178 -8.5068 12.2888 -15.3085 -54.7987 37.4829 28.5520 -4.6182 15.1181 1.2816 -27.3917 11.8648 -2778.8128 -2619.7144 -1052.7754 59.5158 -25.1228 109.1932 6.1499 5.4760 31.7918 -812.8376 -592.7767 -536.1817 -28.1851 1.8359 58.6699 0 -953.7236494 3.425E-9 2.469E-5 -2.5635015,-3.6903158,6.2538172,-4.1122253,-0.0132504,-6.3245953 C01 [X(C12H20N2O5)] 0.799967 -0.0471823 0.2834459 @ 0.000008201 0.000042455 0.000000013 0.000004351 0.000033945 0.000038919 0.000004365 -0.000025806 0.000015739 -0.000025562 -0.000006443 0.000010807 -0.000014286 -0.000020705 -0.000018389 -0.000010258 0.000047947 -0.000011332 0.000046749 -0.000045658 -0.000040618 0.000004795 -0.000012409 0.000068033 -0.000006756 -0.000013407 0.000015136 -0.000015421 0.000008831 -0.000013069 -0.000014978 -0.000095856 0.000023177 -0.000033546 0.000076888 -0.000086259 -0.000083587 -0.000007261 0.000054020 0.000001126 -0.000020621 0.000001303 0.000010424 0.000006951 0.000002695 -0.000000844 0.000020873 -0.000017722 0.000042889 -0.000005399 0.000011652 0.000003807 0.000016373 0.000021889 0.000012129 -0.000017950 0.000004543 0.000010789 0.000006260 -0.000003464 0.000020587 -0.000013795 0.000026169 -0.000004418 0.000020649 -0.000021441 -0.000023372 -0.000007139 0.000007435 -0.000000663 0.000010221 -0.000001359 0.000006958 0.000029655 -0.000006766 0.000018538 -0.000000431 -0.000009716 0.000007452 -0.000010897 -0.000034018 0.000020900 -0.000023411 0.000002094 -0.000007233 0.000003223 0.000015059 -0.000013989 -0.000006267 -0.000009153 -0.000001720 0.000005059 -0.000015795 -0.000001539 0.000010780 -0.000007837 0.000017483 -0.000004262 -0.000014197 -0.000007718 0.000001831 0.000007613 -0.000009443 -0.000005030 -0.000013533 0.000024092 -0.000008692 -0.000016875 0.000017656 0.000008123 0.000008027 -0.000002259 0.000016086 0.000008729 -0.000005699 -0.000014714 -0.000001510 252.13879999999983 AuxInfo=1/0/N:14,15,18,19,9,10,16,17,11,12,13,8,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:39O1O1OOO1NNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s5s6s7;s9;s10;s3s6;s4s7;s3;s4;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213998 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:14,15,18,19,9,10,16,17,11,12,13,8,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:39O1O1OOO1NNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s5s6s7;s9;s10;s3s6;s4s7;s3;s4;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9577.inp" -scrdir="/scratch/" chk=000213998-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 000213998 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000058 0.090527 0.027615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.9944473761 230 536 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:14,15,18,19,9,10,16,17,11,12,13,8,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:39O1O1OOO1NNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s5s6s7;s9;s10;s3s6;s4s7;s3;s4;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.792678 0.000000 3.341841 6.176985 0.000000 6.196546 3.515858 5.542633 0.000000 4.663591 4.665395 3.535608 3.282594 0.000000 2.326807 4.118666 2.454040 4.344744 2.341586 0.000000 4.123326 2.326696 4.461210 2.453801 2.338950 2.415312 0.000000 2.442459 2.447102 4.651432 4.724986 4.182194 2.528077 2.519190 0.000000 2.870373 2.871400 5.434708 5.593587 5.574657 3.764196 3.773390 1.556150 0.000000 3.108833 3.216582 5.612269 5.700368 4.728608 3.318061 3.321404 1.593256 2.593084 0.000000 1.256561 3.732639 3.257998 5.020524 3.647591 1.419478 2.870282 1.536793 2.527469 2.473742 0.000000 3.731550 1.260598 5.024172 3.365439 3.648994 2.868847 1.418918 1.530722 2.530889 2.518859 2.575935 0.000000 3.642545 3.645992 3.311703 3.167539 1.256680 1.419097 1.422141 2.940741 4.318126 3.651704 2.512164 2.515433 0.000000 3.308878 3.371739 5.162352 5.419698 5.819270 4.073179 4.138432 2.599670 1.543121 3.994738 3.063614 3.119708 4.625389 0.000000 4.517457 3.206251 7.078488 6.238129 5.852178 4.740172 4.116465 2.650203 3.121956 1.541057 3.903623 3.099803 4.817050 4.597537 0.000000 2.774994 5.602821 1.442668 5.345407 2.794491 1.497582 3.772118 3.901414 4.978679 4.546583 2.501188 4.360627 2.493222 5.123628 6.047434 0.000000 5.608919 2.792064 5.506269 1.444023 2.764498 3.758783 1.496256 3.898855 5.003531 4.568255 4.360350 2.512296 2.479726 5.232637 5.048446 4.942700 0.000000 4.532469 6.281813 1.473071 4.825198 3.256910 3.100449 4.421990 5.291228 6.116465 6.380685 4.143545 5.245547 3.362491 5.665103 7.743287 2.452434 5.109871 0.000000 6.370243 3.226981 6.056901 1.472421 4.471080 4.938957 3.099612 4.780698 5.246226 5.956878 5.280903 3.441824 4.043572 4.808114 6.337899 6.037333 2.454374 5.407749 0.000000 2.609244 3.903304 5.639306 6.594036 6.181103 4.133427 4.619107 2.161037 1.104749 2.737836 2.736975 3.465144 4.942435 2.179294 3.330918 5.148311 5.946028 6.539632 6.315617 0.000000 3.916302 2.570912 6.443542 5.779606 6.164563 4.610537 4.108129 2.165128 1.102931 2.818104 3.469823 2.709241 4.926921 2.174039 2.758893 5.928800 5.131452 7.024555 5.312240 1.790749 0.000000 2.739852 4.194875 5.646990 6.629445 5.343170 3.613595 4.217210 2.174148 2.815414 1.106521 2.577058 3.450632 4.288347 4.219310 2.182500 4.587240 5.558870 6.629567 6.865407 2.509451 3.209539 0.000000 3.470654 3.581908 5.443378 5.475163 4.073289 3.068518 3.067384 2.213512 3.540237 1.108710 2.694002 2.740245 3.187982 4.799984 2.178512 4.211138 4.224267 6.139308 6.000811 3.750880 3.815697 1.780609 0.000000 2.764190 4.103572 4.300879 5.583402 5.569818 3.664840 4.294918 2.886540 2.203569 4.324683 2.753280 3.559682 4.445520 1.104468 5.219604 4.453486 5.485436 4.898401 5.118268 2.537907 3.103932 4.401074 5.008017 0.000000 4.022942 2.854459 5.313703 4.584667 5.544833 4.192288 3.730653 2.884025 2.201934 4.369147 3.480889 2.819269 4.421716 1.105910 4.866233 5.335576 4.579415 5.530146 3.804445 3.107784 2.531679 4.830242 5.048888 1.798820 0.000000 4.094004 4.137234 6.072647 6.347381 6.922123 5.140999 5.197007 3.546183 2.183834 4.774580 4.056496 4.098114 5.729663 1.104508 5.175323 6.120128 6.221125 6.599465 5.570602 2.515877 2.506191 4.887996 5.685636 1.780791 1.779937 0.000000 4.696820 3.519029 7.528593 6.837916 6.682044 5.331505 4.815197 2.971777 2.858990 2.203128 4.276660 3.594753 5.560114 4.326635 1.103114 6.622718 5.778831 8.251242 6.720129 2.916018 2.280200 2.512048 3.105862 5.056699 4.712184 4.684516 0.000000 5.124074 2.556705 7.329145 5.595573 5.681631 4.936432 3.748985 2.906287 3.447235 2.207812 4.296750 2.774234 4.708911 4.744838 1.103324 6.347627 4.401685 7.795361 5.666691 3.951289 2.915739 3.113933 2.592741 5.466254 4.761539 5.358785 1.783059 0.000000 5.170898 4.195934 7.741343 7.035115 6.373626 5.390186 4.883322 3.586166 4.143668 2.172199 4.645607 4.051010 5.456905 5.651559 1.105321 6.587480 5.745254 8.462733 7.265834 4.187871 3.814077 2.539133 2.457695 6.215124 5.961270 6.209788 1.781259 1.788562 0.000000 3.758816 6.047449 2.119733 5.365003 2.353031 2.103265 3.962201 4.576350 5.824359 5.025252 3.338647 4.817164 2.549910 6.057771 6.476249 1.105146 4.916382 2.659776 6.289492 6.052283 6.694556 5.157576 4.459260 5.463794 6.164981 7.093744 7.185898 6.698746 6.908698 0.000000 2.363066 6.090006 2.028978 6.310122 3.754569 2.100844 4.501204 4.049307 4.999174 4.484185 2.557906 4.844374 3.333759 5.279151 6.024971 1.098311 5.795482 3.346857 6.921546 4.928925 5.994460 4.259966 4.231113 4.567962 5.701418 6.188112 6.525677 6.506496 6.478723 1.834378 0.000000 6.087815 2.360101 6.444649 2.120656 3.765738 4.504813 2.096449 4.038304 4.998762 4.537151 4.843581 2.553964 3.345032 5.362676 4.669125 5.814383 1.104977 6.143312 2.659901 5.978737 4.885895 5.609726 4.295702 5.820833 4.679631 6.257376 5.361085 3.840098 5.348689 5.846701 6.572908 0.000000 6.051295 3.760356 5.633676 2.028343 2.376693 3.978161 2.107062 4.559566 5.832290 5.004289 4.820264 3.337159 2.571496 6.154137 5.555046 4.962442 1.098005 5.176615 3.346145 6.691517 6.017750 5.956603 4.427867 6.307730 5.577625 7.182600 6.411079 4.953388 6.093999 4.691579 5.847283 1.834269 0.000000 5.177718 6.706026 2.139563 4.904047 2.915915 3.435695 4.612557 5.810518 6.827349 6.723171 4.692292 5.650266 3.425681 6.536357 8.079640 2.674556 5.124938 1.107144 5.744256 7.268036 7.689737 7.020411 6.303567 5.843446 6.359411 7.524226 8.706723 8.089049 8.706721 2.402180 3.625443 6.210244 4.956131 0.000000 5.189600 7.117599 2.059760 5.583741 4.333615 4.084337 5.404481 6.140713 6.787950 7.312528 4.971098 6.140974 4.429703 6.140102 8.675463 3.342799 6.042532 1.100472 6.010404 7.169209 7.723922 7.499817 7.149044 5.279464 6.014176 6.968948 9.107789 8.745871 9.431648 3.612612 4.069143 7.064012 6.157012 1.811647 0.000000 4.507897 5.428282 2.144310 3.837759 2.962612 2.926535 3.689339 4.784878 5.564740 6.009199 3.897445 4.504937 2.905584 5.031662 7.250646 2.844379 4.263963 1.107479 4.318338 6.146393 6.380210 6.406392 5.836728 4.402428 4.723513 5.984036 7.735719 7.181485 8.049670 3.135534 3.822649 5.269873 4.478097 1.800207 1.802933 0.000000 6.827616 2.902535 6.940571 2.138675 5.138409 5.542751 3.438142 4.927372 5.292193 5.950297 5.714118 3.501952 4.627315 5.015108 6.056626 6.780627 2.678797 6.408543 1.106739 6.393502 5.127191 6.926851 6.055706 5.536764 3.999392 5.682396 6.391698 5.255426 6.964371 7.040259 7.598326 2.405531 3.624885 6.733395 7.056854 5.333918 0.000000 7.195201 4.302786 6.502822 2.059568 5.109255 5.731654 4.082300 5.789279 6.179938 7.022583 6.162396 4.509857 4.850239 5.554579 7.433392 6.674573 3.345360 5.654243 1.100620 7.235278 6.277194 7.902050 7.053639 5.776856 4.514134 6.239442 7.789414 6.760319 8.366323 6.892563 7.611704 3.616318 4.068483 5.974241 6.102590 4.561886 1.812100 0.000000 5.538375 2.911672 5.423394 2.142491 4.443044 4.388605 2.919936 4.108080 4.393948 5.460519 4.547993 2.989766 3.782643 3.780831 5.954508 5.493659 2.841093 4.935845 1.107612 5.438765 4.571440 6.266718 5.650723 4.050735 2.774204 4.540169 6.225471 5.431434 6.955922 5.923854 6.297444 3.127129 3.820082 5.461956 5.492312 3.851196 1.799526 1.804015 0.000000 C12H20N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:14,15,18,19,9,10,16,17,11,12,13,8,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:39O1O1OOO1NNCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s5s6s7;s9;s10;s3s6;s4s7;s3;s4;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4148276 0.3624476 0.2600690 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= 11935 NPrTT= 60490 LenC2= 10980 LenP2D= 35471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -953.201705551216 -952.565442778052 0.636262773165 -953.340470494564 -0.775027716512 -953.718467754940 -0.377997260376 -953.720864613473 -0.002396858533 -953.723173902000 -0.002309288527 -953.723332575723 -0.000158673723 -953.723392693117 -0.000060117394 -953.723410327533 -0.000017634417 -953.723563338134 -0.000153010601 -953.723563212677 0.000000125457 -953.723564018297 -0.000000805620 -953.723564042429 -0.000000024132 -953.723564160122 -0.000000117693 -953.723564163661 -0.000000003539 -953.723564163847 -0.000000000186 -953.723564163912 -0.000000000065 -953.723564163930 -0.000000000018 -953.723564164 18 9.493308178034e+02 -5.506958292348e+03 1.964909463004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037415. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 2.43D+02 7.44D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.44D+02 2.69D+00. 117 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.06D-01 3.93D-02. 117 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.94D-04 9.46D-04. 69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.94D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.54D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.86D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.448 3.955 160.528 -4.651 -1.945 136.352 304.388 6.573 295.454 -39.550 -20.099 231.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3450S 2017-11-25T20:50:01.000+01:00 -18.78128 -18.77745 -18.77744 -18.77632 -18.77249 -14.07800 -14.07621 -10.06960 -10.04017 -10.03684 -9.99405 -9.99079 -9.95901 -9.94252 -9.93830 -9.92969 -9.90766 -9.89755 -9.88834 -1.01712 -0.98928 -0.98534 -0.95496 -0.95107 -0.89469 -0.86449 -0.77469 -0.69539 -0.69099 -0.66916 -0.66286 -0.62667 -0.61620 -0.60252 -0.57737 -0.56944 -0.54351 -0.52032 -0.48668 -0.47093 -0.45454 -0.44766 -0.43733 -0.43017 -0.42811 -0.41902 -0.41062 -0.40238 -0.39889 -0.39408 -0.38778 -0.38561 -0.37941 -0.37432 -0.36299 -0.35669 -0.35304 -0.34624 -0.34305 -0.33514 -0.32311 -0.31339 -0.30515 -0.29701 -0.28665 -0.28550 -0.26963 -0.26319 -0.25649 -0.25055 -0.23001 -0.22570 -0.22220 -0.09939 -0.06501 -0.02667 0.04521 0.05028 0.06134 0.07155 0.07220 0.07829 0.08457 0.09814 0.10246 0.10413 0.11012 0.11985 0.12656 0.13184 0.13717 0.13801 0.14435 0.14715 0.15287 0.15596 0.15783 0.16105 0.16503 0.16868 0.17137 0.17577 0.17709 0.18265 0.19243 0.19422 0.19838 0.20055 0.20872 0.21704 0.22147 0.22666 0.24352 0.24706 0.25772 0.26096 0.26534 0.26819 0.27640 0.28066 0.29023 0.29426 0.31095 0.32111 0.32503 0.32661 0.33608 0.33792 0.34144 0.35100 0.35925 0.37053 0.38256 0.39434 0.39608 0.41111 0.41751 0.42662 0.43334 0.44405 0.44949 0.47272 0.47892 0.49756 0.51007 0.51579 0.52870 0.54082 0.55656 0.57500 0.58706 0.59896 0.62686 0.63021 0.63808 0.69714 0.71584 0.72296 0.73272 0.74596 0.77971 0.78695 0.80650 0.82191 0.83519 0.84337 0.85598 0.86973 0.87485 0.88186 0.89866 0.90420 0.92149 0.93340 0.94115 0.95745 0.97860 0.98918 1.00502 1.01829 1.03067 1.03629 1.04463 1.05253 1.08035 1.08569 1.09487 1.10751 1.11445 1.11897 1.12786 1.12938 1.13685 1.14866 1.15375 1.17180 1.18156 1.22051 1.22877 1.26506 1.30941 1.31860 1.38318 1.40709 1.51125 1.52211 1.69013 1.70439 1.72776 1.74903 1.77640 22.33694 22.40521 22.46786 22.47732 22.50700 22.53771 22.54075 22.58082 22.59029 22.64980 22.65765 22.69416 31.47840 31.51368 41.49770 41.50736 41.53759 41.55590 41.57286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N 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 -0.207528 -0.225803 -0.226376 -0.229977 -0.232542 -0.208016 -0.211804 0.088011 -0.408692 -0.398051 0.192848 0.175984 0.227820 -0.723881 -0.705484 -0.281361 -0.282109 -0.506852 -0.500782 0.228772 0.237803 0.250545 0.212692 0.242630 0.217812 0.223235 0.230644 0.248106 0.220646 0.240735 0.256375 0.236131 0.259551 0.225142 0.235401 0.222168 0.224520 0.235240 0.216444 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 O O O O O N N C C C C C C C C C C C C -0.207528 -0.225803 -0.226376 -0.229977 -0.232542 -0.208016 -0.211804 0.088011 0.057884 0.065186 0.192848 0.175984 0.227820 -0.040205 -0.006087 0.215749 0.213572 0.175859 0.175423 0.00000 -7.09094092e-01 3.73896290e-01 -2.81931743e-01 1.75448080e+02 3.95501348e+00 1.60528173e+02 -4.65132176e+00 -1.94481853e+00 1.36352132e+02 -11.0078 -0.0005 -0.0002 0.0005 3.7840 6.8523 24.8529 36.5215 39.0183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5991 36.3382 38.9510 62.1638 68.9409 79.2074 99.9362 111.5309 112.9349 149.1654 157.2135 171.2048 178.8443 186.3604 200.7436 205.7636 217.3100 256.7941 269.4914 285.7922 306.1583 328.4248 351.9811 370.4628 396.0220 420.6865 435.3122 444.7420 460.2803 487.0330 570.5884 586.9444 649.6888 689.3353 698.3413 717.1048 736.7966 779.6289 784.8483 833.6626 850.7670 852.1702 878.4894 927.3725 943.6338 954.3020 1016.4388 1024.9382 1037.5014 1049.4234 1058.0264 1060.6945 1079.1306 1095.2915 1110.7850 1111.5571 1135.2171 1141.4947 1169.6603 1181.3687 1200.3522 1212.8854 1266.9711 1283.9495 1289.7374 1312.1549 1329.6483 1334.1201 1340.3553 1353.5361 1391.5372 1400.4471 1403.4884 1407.8162 1429.0064 1429.7358 1439.9294 1442.8064 1449.5042 1452.1398 1455.6351 1467.8723 1471.2157 1474.3484 1475.2404 1480.7731 1485.6154 1489.7875 1589.1374 1597.5274 1652.6159 2961.5883 2962.1282 2979.8982 2983.5294 2995.4964 3022.7177 3027.6184 3031.7258 3042.7994 3049.5912 3050.3015 3069.8435 3081.7539 3084.8745 3098.1932 3102.1793 3118.2220 3118.5908 3139.6070 3143.0457 4.2304 3.7887 4.4925 4.1222 4.0824 2.1515 2.6579 2.2379 2.6932 2.5924 3.2582 3.3496 2.2988 1.8774 1.2431 2.1358 1.8760 1.5623 3.5802 2.8489 2.5302 3.4745 5.7655 5.9574 5.3892 2.9703 4.0686 2.8225 3.7908 3.5396 6.5337 6.7017 7.7833 3.1979 6.8187 4.2921 9.2927 1.3639 1.6178 3.0399 5.5028 5.4249 3.9215 3.0296 1.9721 2.6063 2.8147 2.2368 2.8943 3.5679 2.0602 4.3636 1.7934 2.9862 1.2942 1.2915 1.8577 1.7071 3.2492 2.3980 2.4778 2.4465 1.5534 1.5429 2.2024 1.4674 1.3931 1.3634 1.4642 1.6980 1.2108 1.2217 1.1999 1.2808 1.0920 1.1050 1.1076 1.1138 1.0848 1.0716 1.0714 1.0818 1.0515 1.0495 1.0467 1.0481 1.0445 1.0525 9.9411 10.8829 9.6927 1.0326 1.0324 1.0599 1.0362 1.0370 1.0608 1.0634 1.0635 1.1012 1.1028 1.1027 1.0989 1.0990 1.0987 1.1027 1.1006 1.1010 1.1009 1.1021 1.1022 0.0015 0.0029 0.0040 0.0094 0.0114 0.0080 0.0156 0.0164 0.0202 0.0340 0.0474 0.0578 0.0433 0.0384 0.0295 0.0533 0.0522 0.0607 0.1532 0.1371 0.1397 0.2208 0.4208 0.4817 0.4980 0.3097 0.4543 0.3289 0.4732 0.4947 1.2533 1.3603 1.9357 0.8953 1.9592 1.3004 2.9723 0.4884 0.5872 1.2448 2.3467 2.3211 1.7831 1.5351 1.0346 1.3984 1.7134 1.3844 1.8356 2.3151 1.3588 2.8925 1.2305 2.1107 0.9408 0.9402 1.4106 1.3106 2.6191 1.9718 2.1035 2.1204 1.4691 1.4986 2.1585 1.4885 1.4511 1.4298 1.5499 1.8329 1.3814 1.4118 1.3926 1.4957 1.3138 1.3309 1.3531 1.3661 1.3428 1.3313 1.3375 1.3733 1.3409 1.3441 1.3421 1.3540 1.3583 1.3763 14.7913 16.3641 15.5970 5.3360 5.3369 5.5451 5.4343 5.4822 5.7103 5.7431 5.7593 6.0072 6.0425 6.0450 6.1018 6.1498 6.1606 6.2360 6.2403 6.3077 6.3081 6.4004 6.4153 0.4932 1.8004 0.5320 0.6944 1.9447 0.8275 3.5686 0.0698 5.1338 4.3620 6.0259 1.4599 1.3821 3.5053 1.7367 2.6880 2.7833 0.9348 3.8782 4.1672 2.3469 5.1009 22.3945 6.7219 8.6470 10.8293 13.2516 11.0288 0.5149 11.7266 55.2367 7.8305 20.4044 2.3572 2.1961 8.6607 20.4895 8.6226 8.8646 1.8666 23.5901 32.1676 49.6489 2.0824 20.3559 31.5021 92.8408 32.6440 12.9636 53.3400 11.2287 158.7406 14.8035 8.9085 1.1290 3.1824 29.0197 33.2132 40.2936 27.5000 21.1227 13.3548 117.6981 86.5324 208.5363 28.5958 0.1090 0.4551 103.8687 107.3704 13.0149 35.5374 35.7965 46.9478 21.0076 24.5586 41.0589 37.7447 30.3076 12.9760 8.6781 6.9239 6.3015 21.6348 8.1610 7.8258 16.5030 11.1973 284.7087 417.8569 11.6463 38.3039 36.8260 22.8869 21.0599 22.8370 15.6477 30.7077 32.6296 7.6797 67.0623 30.6551 11.5540 36.2175 20.3125 28.6139 26.3860 22.2639 36.9999 0.9606 0.7235 8 8 8 8 8 7 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 0.03 0.04 0.17 0.00 0.00 0.06 0.04 0.11 -0.01 0.07 -0.06 0.01 -0.09 -0.04 -0.11 -0.02 0.00 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.09 -0.02 -0.04 0.07 0.00 -0.04 0.00 0.01 0.08 -0.02 0.00 0.03 -0.05 -0.02 -0.04 -0.19 -0.01 0.01 0.09 0.02 -0.13 -0.01 0.01 0.03 -0.01 -0.01 0.03 0.04 0.13 -0.14 0.16 -0.14 0.07 -0.07 -0.02 -0.06 -0.10 -0.03 -0.10 0.05 0.00 -0.04 0.13 -0.01 0.00 -0.19 0.00 0.07 -0.21 -0.01 0.02 -0.25 -0.01 -0.04 0.04 0.03 -0.17 0.11 0.02 -0.14 0.15 0.02 -0.15 -0.06 -0.04 -0.03 0.00 0.00 0.11 0.00 0.02 0.11 -0.06 0.01 0.00 0.00 0.07 -0.19 0.08 0.20 -0.15 0.05 0.15 -0.17 0.16 -0.12 0.18 0.21 -0.19 0.07 0.19 -0.18 0.02 -0.01 0.00 -0.08 -0.04 0.00 -0.10 -0.04 0.08 0.08 0.07 -0.07 0.02 -0.01 0.01 -0.04 0.00 0.02 -0.03 -0.01 0.01 -0.05 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