Gaussian 09 GINC-KIMIK2021 CBGUSER 000148893 EM64L-G09RevD.01 22-Jul-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21429.inp" -scrdir="/scratch/" chk=000148893.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148893 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 18 18 18 19 19 19 17 11 17 29 17 18 19 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 26 16 27 28 30 31 32 33 34 35 1.2329 1.3958 1.4102 1.0143 1.4143 1.4574 1.4614 1.5144 1.5144 1.0939 1.0938 1.4131 1.3838 1.4471 1.3848 1.4131 1.3839 1.3849 1.3959 1.0783 1.3982 1.0848 1.4057 1.396 1.0843 1.3982 1.0848 1.0881 1.4056 1.0868 1.087 1.0927 1.0938 1.0938 1.094 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 17 18 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 2 2 9 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 29 29 18 19 19 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 11 26 26 16 27 27 15 28 28 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 128.2965 113.9354 117.7681 122.1229 122.1208 115.7563 101.7614 110.7453 110.7512 110.7507 110.7524 111.6768 110.4903 128.0154 121.4943 108.6273 120.532 130.8407 110.4949 128.0134 121.4917 108.6261 130.8436 120.5303 117.9634 116.3254 125.7111 118.2581 121.6395 120.1025 119.645 119.5504 120.8047 117.9659 121.3133 120.7208 118.2618 121.6429 120.0953 120.9477 118.771 120.2814 120.8024 119.7069 119.4907 120.948 119.6155 119.4365 123.6034 121.8137 114.5745 111.2488 108.8068 108.8114 109.0608 109.0484 109.8525 109.4015 110.5043 109.2252 108.8335 109.9166 108.9481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 29 11 11 29 29 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 2 2 9 9 7 7 24 24 8 8 25 25 12 12 27 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 14 9 14 1 3 1 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 2 14 2 14 11 26 11 26 10 26 10 26 16 27 16 27 15 28 15 28 13 28 13 28 -0.0282 179.9968 179.9765 0.0015 -1.0363 -179.998 178.9588 -0.0028 0.0084 178.9907 179.9982 -1.0194 -0.2238 -120.3949 119.9348 179.7857 59.6147 -60.0557 -58.4801 -178.2892 61.8718 121.5103 1.7013 -118.1378 -0.0009 179.9766 -117.7664 62.211 117.7692 -62.2533 0.0039 -179.9711 117.7655 -62.2095 -117.7654 62.2597 -0.0023 179.9726 -179.9814 -0.0065 -179.9658 0.1367 0.0094 -179.8881 0.0048 179.9591 -179.9666 -0.0123 -0.0019 -179.9948 179.9667 -0.0262 -0.0054 -179.9653 179.9714 0.0116 179.9674 -0.0192 -0.0051 -179.9917 -179.9663 0.0417 -0.0165 179.9914 -179.9787 -0.004 -0.0919 179.8828 0.0072 179.9976 -179.9998 -0.0094 179.9704 -0.0198 -0.0043 -179.9945 0.0043 179.9994 179.991 -0.0139 0.0159 -179.9953 -179.9919 -0.0031 -0.0099 -179.9988 179.9949 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9131 LenP2D= 29669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.79D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.00894 0.00931 0.01060 0.01377 0.01501 0.01551 0.01554 0.01571 0.01649 0.01747 0.01754 0.01856 0.01959 0.02001 0.02057 0.02061 0.02089 0.02091 0.02096 0.02205 0.02206 0.02218 0.02219 0.02229 0.02230 0.04873 0.06060 0.07032 0.07406 0.07530 0.07697 0.08503 0.09318 0.13487 0.15575 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16293 0.16556 0.21941 0.22308 0.22587 0.22876 0.23308 0.23758 0.24002 0.24555 0.24629 0.24897 0.25000 0.25073 0.25477 0.29639 0.30271 0.34020 0.34195 0.34354 0.34364 0.34374 0.34378 0.34387 0.34594 0.35026 0.35162 0.35196 0.35421 0.35436 0.35475 0.35803 0.36581 0.37326 0.37395 0.37731 0.39843 0.40806 0.42681 0.42770 0.43026 0.43599 0.44526 0.45039 0.45369 0.45708 0.46193 0.47237 0.47441 0.47943 0.49637 0.60673 0.83378 RFO step: Lambda=-9.15915914D-07. 1 2 3 0.00211048 0.00000448 0.00000000 0.00000241 0.00000076 0.00000076 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 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 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 2.40322 2.68869 2.65832 1.92807 2.65189 2.78049 2.77750 2.88188 2.88259 2.09333 2.09332 2.69760 2.65102 2.78463 2.66931 2.70246 2.65566 2.67077 2.69045 2.06269 2.66149 2.07050 2.69632 2.68101 2.07193 2.67345 2.07143 2.07577 2.67828 2.07092 2.07139 2.07983 2.09241 2.09240 2.09688 2.08141 2.09764 2.22977 1.99865 2.05475 2.06259 2.15643 2.06416 1.79792 1.95055 1.95055 1.95515 1.95520 1.85704 1.91612 2.23892 2.12814 1.89971 2.08647 2.29700 1.91803 2.26127 2.10389 1.89299 2.28927 2.10092 2.06504 2.13977 2.07837 2.07869 2.11439 2.09011 2.15511 2.03462 2.09346 2.07779 2.10831 2.09708 2.07464 2.11055 2.09800 2.11457 2.08561 2.08300 2.10232 2.09203 2.08883 2.10681 2.09000 2.08637 2.15400 2.13392 1.99526 1.88430 1.93815 1.93823 1.90191 1.90109 1.89951 1.95931 1.89971 1.96201 1.86717 1.90309 1.86790 -0.00315 3.13916 -3.14079 0.00152 -0.00795 3.13203 3.12958 -0.01362 -0.01177 3.13141 3.13235 -0.00766 0.00013 -2.08384 2.08314 3.13934 1.05536 -1.06084 -1.05312 -3.11679 1.10019 2.09099 0.02732 -2.03889 0.00008 -3.14154 -2.10197 1.03960 2.10219 -1.03943 -0.00015 3.14134 2.09874 -1.04296 -2.09906 1.04242 0.00002 3.14158 -3.14155 0.00001 3.14115 -0.00117 -0.00047 3.14039 -0.00011 -3.14157 3.14151 0.00006 0.00038 -3.14135 -3.14125 0.00020 0.00016 -3.14155 -3.14134 0.00013 -3.14157 0.00001 -0.00009 3.14149 3.14136 -0.00020 -0.00008 3.14155 -3.14032 0.00054 0.00198 -3.14035 -0.00031 3.14131 3.14142 -0.00015 3.14075 -0.00087 -0.00016 3.14141 0.00000 -3.14158 -3.14158 0.00003 -0.00001 3.14159 3.14154 -0.00004 0.00005 -3.14155 -3.14155 0.00003 0.00032 0.00000 -0.00028 0.00004 -0.00011 -0.00003 -0.00011 -0.00001 -0.00007 -0.00002 -0.00002 0.00008 -0.00006 -0.00007 -0.00008 0.00009 -0.00003 -0.00007 -0.00001 -0.00002 0.00004 -0.00002 -0.00011 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00012 -0.00003 -0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00003 0.00007 0.00012 -0.00011 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00008 -0.00008 -0.00001 0.00007 -0.00007 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00006 0.00006 -0.00001 -0.00003 0.00004 -0.00018 0.00009 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00007 0.00000 -0.00005 0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00005 0.00004 -0.00005 0.00005 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00026 -0.00035 -0.00016 -0.00044 0.00028 0.00040 0.00028 0.00000 0.00039 -0.00002 -0.00003 -0.00029 -0.00004 -0.00054 -0.00039 -0.00024 -0.00010 -0.00290 0.00340 -0.00320 0.00310 0.00290 -0.00332 0.00325 -0.00297 0.00080 0.00077 0.00082 0.00047 0.00043 0.00048 -0.00059 -0.00081 -0.00100 -0.00024 -0.00046 -0.00065 0.00008 0.00003 0.00021 0.00016 -0.00011 -0.00016 -0.00006 -0.00001 -0.00035 -0.00030 0.00030 0.00036 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00006 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00007 -0.00012 -0.00002 -0.00005 0.00004 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00018 0.00003 0.00018 0.00003 0.00016 0.00004 0.00007 -0.00005 -0.00026 -0.00014 -0.00012 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 2.40370 2.68876 2.65758 1.92814 2.65153 2.78041 2.77712 2.88172 2.88221 2.09328 2.09328 2.69772 2.65081 2.78435 2.66907 2.70262 2.65555 2.67055 2.69044 2.06257 2.66158 2.07041 2.69600 2.68087 2.07182 2.67337 2.07134 2.07564 2.67832 2.07085 2.07131 2.07943 2.09224 2.09221 2.09685 2.08125 2.09760 2.22988 1.99821 2.05508 2.06321 2.15575 2.06422 1.79799 1.95028 1.95024 1.95512 1.95514 1.85760 1.91609 2.23930 2.12780 1.89969 2.08682 2.29668 1.91804 2.26146 2.10368 1.89296 2.28912 2.10110 2.06501 2.13949 2.07869 2.07865 2.11408 2.09045 2.15443 2.03490 2.09386 2.07782 2.10833 2.09704 2.07463 2.11059 2.09797 2.11424 2.08581 2.08313 2.10248 2.09198 2.08873 2.10666 2.09016 2.08636 2.15393 2.13372 1.99553 1.88395 1.93799 1.93779 1.90220 1.90149 1.89979 1.95931 1.90010 1.96199 1.86715 1.90280 1.86785 -0.00368 3.13877 -3.14103 0.00142 -0.01085 3.13544 3.12637 -0.01053 -0.00887 3.12810 3.13560 -0.01063 0.00093 -2.08308 2.08395 3.13981 1.05580 -1.06036 -1.05372 -3.11760 1.09919 2.09075 0.02686 -2.03953 0.00015 -3.14151 -2.10176 1.03976 2.10207 -1.03959 -0.00021 3.14134 2.09839 -1.04325 -2.09876 1.04278 -0.00005 3.14157 -3.14157 0.00005 3.14121 -0.00111 -0.00047 3.14040 -0.00009 -3.14157 3.14147 0.00000 0.00026 -3.14138 -3.14130 0.00025 0.00019 -3.14150 -3.14136 0.00013 3.14156 -0.00002 -0.00008 3.14152 3.14139 -0.00017 -0.00007 3.14155 -3.14014 0.00057 0.00216 -3.14032 -0.00015 3.14135 3.14149 -0.00020 3.14049 -0.00101 -0.00027 3.14141 -0.00002 -3.14159 3.14156 0.00000 -0.00003 3.14159 3.14153 -0.00003 0.00008 -3.14154 -3.14154 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000049 0.009669 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354388e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 18 18 18 19 19 19 17 11 17 29 17 18 19 5 7 20 21 6 9 8 10 8 12 13 11 22 14 23 14 15 24 16 25 26 16 27 28 30 31 32 33 34 35 1.2717 1.4228 1.4067 1.0203 1.4033 1.4714 1.4698 1.525 1.5254 1.1077 1.1077 1.4275 1.4029 1.4736 1.4125 1.4301 1.4053 1.4133 1.4237 1.0915 1.4084 1.0957 1.4268 1.4187 1.0964 1.4147 1.0962 1.0985 1.4173 1.0959 1.0961 1.1006 1.1073 1.1073 1.1096 1.1014 1.11 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 11 11 17 17 17 18 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 2 2 9 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 1 1 2 3 3 3 30 30 31 3 3 3 33 33 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 29 29 18 19 19 7 20 21 20 21 21 6 9 9 8 10 10 8 12 12 7 13 13 11 22 22 14 23 23 9 14 14 15 24 24 16 25 25 11 26 26 16 27 27 15 28 28 2 3 3 30 31 32 31 32 32 33 34 35 34 35 35 127.7565 114.5144 117.7287 118.1778 123.5544 118.2676 103.0135 111.7581 111.7585 112.0219 112.0249 106.4007 109.7855 128.2808 121.9337 108.8455 119.546 131.6085 109.895 129.561 120.544 108.4605 131.1658 120.3738 118.3182 122.6 119.0818 119.1 121.1456 119.7544 123.4785 116.5752 119.9462 119.0486 120.7975 120.1539 118.8679 120.9255 120.2065 121.156 119.4967 119.3473 120.4541 119.8646 119.6813 120.7116 119.7481 119.5404 123.415 122.2648 114.3201 107.9624 111.0478 111.0523 108.9717 108.9243 108.834 112.2599 108.8456 112.415 106.9812 109.0392 107.0225 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 17 17 29 29 11 11 29 29 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 2 2 9 9 7 7 24 24 8 8 25 25 12 12 27 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 14 9 14 1 3 1 3 1 2 1 2 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 22 11 22 7 13 7 13 14 23 14 23 6 13 6 13 15 24 15 24 16 25 16 25 2 14 2 14 11 26 11 26 10 26 10 26 16 27 16 27 15 28 15 28 13 28 13 -0.1803 179.8605 -179.9538 0.087 -0.4556 179.4523 179.3116 -0.7805 -0.6742 179.4168 179.4702 -0.4389 0.0074 -119.3955 119.3549 179.8708 60.468 -60.7817 -60.3395 -178.5789 63.036 119.805 1.5656 -116.8195 0.0044 -179.9972 -120.4339 59.5646 120.4464 -59.5552 -0.0084 179.9857 120.2488 -59.7571 -120.2676 59.7265 0.001 179.9994 -179.9976 0.0008 179.9745 -0.0672 -0.0272 179.9311 -0.0065 -179.9984 179.9955 0.0035 0.0217 -179.9863 -179.9804 0.0116 0.0094 -179.9976 -179.9853 0.0077 180.0012 0.0004 -0.0053 179.9939 179.9867 -0.0112 -0.0045 179.9976 -179.9269 0.031 0.1133 -179.9288 -0.0176 179.9836 179.9903 -0.0084 179.9517 -0.0496 -0.0091 179.9897 0.0 -179.9991 180.0007 0.0016 -0.0008 179.9997 179.9971 -0.0023 0.0031 -179.9974 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330917 0.000000 2.314853 2.376501 0.000000 4.928240 5.015033 6.865764 0.000000 4.112105 3.662287 5.731424 1.514412 0.000000 5.213762 4.172391 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.81166 0.67549 0.93526 0.93308 1.22881 0.08363 0.04321 0.46547 1.17417 0.81412 0.72280 0.66539 0.86973 0.91603 0.93739 0.17402 0.15961 0.25767 1.17436 0.81362 0.75398 0.42171 0.94451 0.89960 0.75509 -0.13481 -0.15917 0.21522 1.17426 0.81368 0.75378 0.41990 0.91885 0.93506 0.79912 -0.05617 -0.16842 0.21759 1.17435 0.81371 0.75571 0.39210 0.92269 0.91425 0.76760 -0.07541 -0.14913 0.20619 1.17430 0.81366 0.75718 0.40688 0.93180 0.92937 0.78043 -0.06146 -0.12841 0.21525 1.17422 0.81388 0.74297 0.59861 0.94042 0.95447 0.78283 0.08787 0.24531 0.22882 1.17431 0.81400 0.74858 0.53416 0.92545 0.94838 0.77126 0.10381 0.14655 0.23944 1.17433 0.81401 0.76794 0.25818 0.82065 0.96840 0.81397 -0.08706 -0.22715 0.19260 1.17431 0.81400 0.74945 0.54724 0.93149 0.94749 0.77078 0.04174 0.21654 0.24187 1.17431 0.81400 0.74947 0.52725 0.92756 0.94672 0.77400 0.05125 0.20063 0.24525 1.17428 0.81409 0.74315 0.54270 0.92790 0.91152 0.81314 0.17178 0.12390 0.27310 1.17438 0.81413 0.75511 0.50633 0.93875 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359350 0.000000 2.343503 2.360968 0.000000 5.107044 5.134415 7.017682 0.000000 4.245854 3.758301 5.838032 1.525026 0.000000 5.336601 4.253707 6.551242 2.416052 1.427509 0.000000 6.485766 6.130341 8.218131 1.525401 2.387513 2.356071 0.000000 6.583300 5.707850 7.973889 2.420054 2.359685 1.473561 1.430080 0.000000 2.888609 2.507220 4.452502 2.635242 1.402859 2.474730 3.766880 3.698866 0.000000 5.390490 3.732890 6.092587 3.750628 2.453920 1.412540 3.745065 2.632678 2.866343 0.000000 2.978936 1.422792 3.732744 3.891446 2.426913 2.833600 4.755986 4.285061 1.423727 2.469576 0.000000 7.753121 7.527497 9.578251 2.651859 3.773603 3.690328 1.405315 2.462257 5.128132 5.029142 6.159872 0.000000 7.924589 6.840250 9.165335 3.760037 3.746996 2.628790 2.467088 1.413313 5.037044 3.341848 5.434307 2.858900 0.000000 4.383189 2.424168 4.757535 4.311479 2.801453 2.431855 4.734350 3.860291 2.467987 1.408401 1.426831 6.105757 4.727173 0.000000 8.918013 8.414922 10.588861 3.903450 4.757466 4.273640 2.433897 2.820961 6.157958 5.425061 7.003008 1.418730 2.461342 6.681134 0.000000 8.989314 8.115768 10.402958 4.328629 4.744086 3.862167 2.819441 2.435066 6.117535 4.733215 6.695586 2.461663 1.414728 6.099086 1.417286 0.000000 1.271729 1.406722 1.403321 5.615570 4.466965 5.278790 6.836503 6.664331 3.070428 4.997116 2.540520 8.186877 7.907051 3.774202 9.224249 9.099290 0.000000 2.785871 3.717421 1.471372 7.862480 6.858539 7.741836 9.185780 9.110743 5.456498 7.429096 4.995921 10.493178 10.370612 6.141225 11.602909 11.544977 2.466635 0.000000 3.697252 2.795651 1.469788 7.885354 6.549630 6.990455 8.925584 8.459715 5.251264 6.247519 4.196800 10.321494 9.513820 4.841212 11.199639 10.836171 2.531736 2.524598 0.000000 5.110073 5.435664 7.141020 1.107740 2.192083 3.180206 2.195704 3.185358 2.998321 4.442572 4.312554 3.024798 4.455117 4.882781 4.333654 4.905148 5.752308 7.868135 8.104670 0.000000 5.114306 5.434924 7.137330 1.107738 2.192086 3.180289 2.195739 3.185508 2.998273 4.442649 4.312301 3.024675 4.455276 4.882644 4.333602 4.905223 5.752271 7.867995 8.095774 1.774012 0.000000 2.162045 2.748999 4.163287 2.948814 2.193046 3.475895 4.331320 4.551221 1.091530 3.957625 2.174659 5.591540 5.938975 3.450740 6.765154 6.907364 2.770752 4.916043 5.220068 3.061116 3.061645 0.000000 6.422964 4.595489 6.923716 4.605877 3.456888 2.190137 4.291189 2.962279 3.961921 1.095663 3.457840 5.422543 3.190772 2.171573 5.540792 4.598805 5.929904 8.312752 6.898129 5.317370 5.317546 5.053090 0.000000 7.971473 8.056059 9.959914 2.947531 4.325645 4.535536 2.180560 3.461002 5.574085 5.924381 6.752557 1.096416 3.955293 6.886226 2.185789 3.454343 8.556845 10.751540 10.824513 3.070932 3.070653 5.844459 6.415195 0.000000 8.262827 6.887341 9.246694 4.608148 4.283445 2.951449 3.466329 2.188914 5.424140 3.183224 5.542450 3.955035 1.096151 4.584817 3.453575 2.182528 8.077249 10.538074 9.425461 5.322209 5.322414 6.420388 2.679942 5.051413 0.000000 4.884945 2.620701 4.723961 5.408816 3.899857 3.427406 5.770081 4.785543 3.458533 2.171095 2.186028 7.117622 5.475084 1.098451 7.592457 6.881374 4.024869 6.180189 4.470559 5.965301 5.965117 4.349906 2.493013 7.938061 5.143214 0.000000 9.898820 9.486938 11.634283 4.819952 5.796292 5.367952 3.428268 3.916795 7.189233 6.515422 8.080107 2.182235 3.449291 7.777009 1.095884 2.178957 10.259595 12.613100 12.276197 5.147980 5.147873 7.737892 6.593154 2.515185 4.351759 8.684432 0.000000 10.013202 9.016649 11.335848 5.423672 5.777949 4.787302 3.915503 3.430447 7.129232 5.482973 7.607672 3.450078 2.177585 6.882869 2.177639 1.096135 10.062079 12.520291 11.687829 5.985527 5.985619 7.957615 5.160253 4.353143 2.510114 7.568273 2.500375 0.000000 3.244270 1.020289 2.487953 5.947266 4.493206 4.726131 6.802070 6.199589 3.376615 3.915504 2.066392 8.207385 7.199339 2.508679 8.982775 8.540444 2.086976 3.955954 2.332705 6.300066 6.299584 3.747675 4.590074 8.818813 7.093076 2.252693 10.071076 9.368846 0.000000 2.255832 3.878123 2.091667 7.330555 6.498308 7.538336 8.734832 8.825188 5.126346 7.428703 4.959252 9.982049 10.148588 6.249794 11.168345 11.239357 2.480741 1.100598 3.430281 7.256016 7.261007 4.404046 8.393953 10.141868 10.428601 6.477081 12.139092 12.255479 4.370777 0.000000 3.547575 4.358227 2.135693 8.560046 7.550471 8.402209 9.871912 9.776698 6.159889 8.043844 5.654910 11.178168 11.018616 6.739286 12.278375 12.203495 3.203505 1.107257 2.829259 8.469009 8.654398 5.638497 8.894189 11.438019 11.159878 6.707999 13.289302 13.168390 4.491052 1.797136 0.000000 3.540744 4.363506 2.135744 8.548143 7.543614 8.400323 9.862677 9.772619 6.153457 8.048001 5.656519 11.167105 11.016720 6.746002 12.269852 12.199100 3.203302 1.107250 2.831580 8.641327 8.453302 5.627006 8.901178 11.423750 11.161527 6.720368 13.279557 13.165393 4.504519 1.796600 1.801000 0.000000 4.084129 2.814934 2.151080 7.845029 6.461023 6.772252 8.791070 8.234105 5.244966 5.937557 4.093910 10.187669 9.219303 4.553642 10.996782 10.561645 2.887908 3.278599 1.109623 8.212206 8.006631 5.347990 6.510862 10.746231 9.069336 4.085453 12.078932 11.374529 2.192513 4.105602 3.790478 3.342536 0.000000 4.445505 3.874927 2.102212 8.917156 7.614530 8.088794 9.996831 9.556757 6.291048 7.343534 5.286270 11.388008 10.614840 5.936101 12.287825 11.936609 3.414379 2.535307 1.101436 9.101491 9.087113 6.172150 7.972157 11.862624 10.518398 5.520514 13.361293 12.788591 3.428564 3.605826 2.586941 2.571126 1.777166 0.000000 4.103099 2.846148 2.153287 7.892296 6.506751 6.817725 8.839779 8.281431 5.287429 5.978945 4.133279 10.237526 9.266063 4.591692 11.046752 10.610046 2.907643 3.261872 1.110022 8.061725 8.250278 5.387366 6.549769 10.796287 9.113671 4.116107 12.129573 11.422367 2.214592 4.094272 3.309301 3.776882 1.807488 1.777961 0.000000 1.3729001 0.1472463 0.1333265 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= 211 211 213 213 213 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10731 NPrTT= 55062 LenC2= 9073 LenP2D= 29377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 211 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.631979741838 -802.587339854069 0.044639887769 -802.863137546509 -0.275797692440 -802.838140453518 0.024997092991 -802.956345928318 -0.118205474800 -802.986710021892 -0.030364093574 -802.987649360200 -0.000939338307 -802.987826288342 -0.000176928143 -802.987833319002 -0.000007030660 -802.987793419535 0.000039899468 -802.987793147018 0.000000272517 -802.987793881663 -0.000000734646 -802.987793951463 -0.000000069800 -802.987793985416 -0.000000033953 -802.987793987212 -0.000000001795 -802.987793987253 -0.000000000041 -802.987793987287 -0.000000000034 -802.987793987297 -0.000000000010 -802.987793987 18 8.000452448637e+02 -4.475997285925e+03 1.569669308472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43780568e+00 1.16783865e+00 -1.07117356e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012425070 -0.047775777 -0.000350738 0.021197861 0.011014770 -0.000650599 -0.011953437 0.003817035 -0.001162953 -0.001737707 0.013647851 0.000073957 -0.002879145 -0.000605606 0.000021273 -0.006672747 -0.006392529 0.000019280 0.008788041 -0.009326957 -0.000036778 0.004476559 -0.004053819 0.000019780 -0.020492221 -0.017591323 -0.000259041 0.006601674 0.010257849 0.000051174 0.009290810 -0.010271662 -0.000087916 -0.001211014 -0.006564676 -0.000017554 -0.008534469 0.011196840 0.000009357 0.001385957 0.011113580 0.000061146 -0.015062155 0.002313836 -0.000003909 -0.009739678 0.002665616 0.000031389 0.023496969 0.034896013 0.001950791 -0.006497916 -0.001500647 -0.000089465 -0.006983253 -0.004789167 0.000302311 0.002167913 -0.009472054 0.002506949 0.002172380 -0.009518064 -0.002643578 0.013862083 -0.001570665 0.000123529 -0.003224455 0.006342249 0.000018157 -0.000926617 -0.007800444 -0.000026821 0.001275379 0.007519484 0.000027534 0.005323434 0.004848577 0.000014788 -0.006260889 -0.001769526 0.000002205 -0.005376020 0.003356229 0.000016383 0.004030945 0.004146315 0.000005517 -0.004846184 -0.003074314 0.000056305 0.007644413 -0.002247207 0.006018937 0.007740465 -0.002504988 -0.005911974 0.000785466 0.009366793 -0.007139907 0.003378826 0.000366001 -0.000070404 0.001203800 0.009960388 0.007120873 0.047775777 0.009042416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.002901250604 -803.002927425107 -0.000026174504 -803.002920821285 0.000006603822 -803.002929071988 -0.000008250703 -803.002929397874 -0.000000325886 -803.002929413124 -0.000000015250 -803.002929415443 -0.000000002318 -803.002929415888 -0.000000000446 -803.002929415912 -0.000000000024 -803.002929415940 -0.000000000028 -803.002929416 10 7.989479106515e+02 -4.440275874018e+03 1.552434043126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.723793 -14.037132 -14.033303 -10.023783 -9.950663 -9.949232 -9.924369 -9.904990 -9.904728 -9.903707 -9.903373 -9.903186 -9.900436 -9.899968 -9.898418 -9.897857 -9.897707 -9.897548 -9.889943 -0.955798 -0.865221 -0.848398 -0.798388 -0.757536 -0.718996 -0.687573 -0.669585 -0.666799 -0.656195 -0.622186 -0.618309 -0.574252 -0.541005 -0.532827 -0.515268 -0.503324 -0.491150 -0.461675 -0.456184 -0.432676 -0.424939 -0.421264 -0.402790 -0.392038 -0.386531 -0.384125 -0.374179 -0.373767 -0.369335 -0.366475 -0.359439 -0.355262 -0.351315 -0.335560 -0.320499 -0.320463 -0.311047 -0.305247 -0.286719 -0.284847 -0.270717 -0.223752 -0.219286 -0.211276 -0.207490 -0.201555 -0.171931 -0.052497 -0.037386 -0.021213 -0.003251 0.029432 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1.107823 1.121075 1.137880 1.154736 1.159841 1.170110 1.178352 1.209899 1.211782 1.239520 1.254808 1.288486 1.313437 1.388621 1.418905 1.422716 1.470044 1.471166 1.498494 1.728780 22.281009 22.399697 22.460835 22.519401 22.542982 22.559653 22.585592 22.603294 22.629915 22.656724 22.681864 22.716512 22.742408 22.760871 22.802090 22.830396 31.488303 31.526400 41.567080 29.117788 22.044828 22.047405 15.960119 15.957187 15.957882 15.957770 15.952770 15.954849 15.953200 15.954642 15.952573 15.955535 15.952180 15.955994 15.954627 15.955484 15.955998 15.952735 2.285742 2.223328 1.907259 1.474343 1.530685 1.527312 1.598548 1.496164 1.628029 1.657829 1.692225 1.546331 1.525994 1.481020 1.547415 1.489367 1.540723 1.447716 1.410137 1.169648 1.034351 1.391763 1.371140 1.436317 0.899580 1.333943 1.293714 1.090877 1.301616 1.332353 1.182673 1.578256 1.524383 1.317907 1.751785 1.520339 1.197533 1.038954 1.453150 1.478341 1.456040 1.329177 1.363781 1.188229 1.168563 2.394926 1.907257 1.463627 1.504267 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2.956331 2.778425 2.735948 2.555139 2.599072 2.708315 2.691829 2.578256 2.824275 2.666652 2.835224 2.746723 2.861191 2.945872 3.060229 2.932450 2.883078 3.486988 3.101259 3.036762 3.017725 3.438729 3.476938 5.019842 57.411204 57.394150 57.407291 57.392496 57.412185 57.394334 57.407304 57.400968 57.409590 57.414388 57.397670 57.389708 57.393728 57.402276 57.386485 57.383301 80.071581 80.072211 105.845321 7.989479106515D+02 PT1412S 2017-07-22T16:22:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281949 -0.511047 -0.166953 -0.690921 0.315900 0.192365 0.277945 0.180997 -0.569408 -0.405930 0.504137 -0.434913 -0.410420 -0.495556 -0.244695 -0.246351 0.290075 -0.639299 -0.673802 0.250174 0.250089 0.327190 0.243768 0.248511 0.241344 0.218970 0.227515 0.226516 0.318545 0.283162 0.226651 0.226640 0.236517 0.247010 0.237223 0.00000 -9.94923 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72379 -14.03713 -14.03330 -10.02378 -9.95066 -9.94923 -9.92437 -9.90499 -9.90473 -9.90371 -9.90337 -9.90319 -9.90044 -9.89997 -9.89842 -9.89786 -9.89771 -9.89755 -9.88994 -0.95580 -0.86522 -0.84840 -0.79839 -0.75754 -0.71900 -0.68757 -0.66958 -0.66680 -0.65619 -0.62219 -0.61831 -0.57425 -0.54101 -0.53283 -0.51527 -0.50332 -0.49115 -0.46167 -0.45618 -0.43268 -0.42494 -0.42126 -0.40279 -0.39204 -0.38653 -0.38412 -0.37418 -0.37377 -0.36933 -0.36648 -0.35944 -0.35526 -0.35131 -0.33556 -0.32050 -0.32046 -0.31105 -0.30525 -0.28672 -0.28485 -0.27072 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|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 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 1.13249 0.85924 0.96790 0.86261 1.27509 1.03054 1.08457 0.44230 0.24434 0.41930 1.15908 0.83118 0.81574 0.76012 0.96419 0.97799 1.19082 0.15829 0.15607 0.50064 1.15912 0.83122 0.81252 0.68177 0.93834 0.93046 1.22184 0.08508 0.05054 0.45450 1.17421 0.81413 0.72024 0.69145 0.86028 0.91063 0.93048 0.18701 0.16245 0.24691 1.17439 0.81370 0.75246 0.44937 0.93064 0.89537 0.75558 -0.15107 -0.16534 0.21963 1.17432 0.81374 0.75074 0.46353 0.90495 0.92226 0.79286 -0.06608 -0.16279 0.22318 1.17439 0.81377 0.75392 0.42618 0.91411 0.90483 0.76325 -0.07837 -0.15481 0.21047 1.17436 0.81373 0.75398 0.45374 0.91464 0.91870 0.77398 -0.06698 -0.14403 0.22173 1.17428 0.81393 0.74178 0.61849 0.92689 0.93941 0.77910 0.10146 0.23415 0.23365 1.17435 0.81403 0.74829 0.54673 0.91652 0.93717 0.76636 0.10346 0.14026 0.24371 1.17440 0.81408 0.76542 0.30382 0.80414 0.95607 0.80488 -0.09659 -0.23780 0.19969 1.17436 0.81404 0.74843 0.56749 0.91725 0.93786 0.76595 0.04161 0.20844 0.24812 1.17436 0.81404 0.74885 0.54711 0.91366 0.93675 0.76850 0.05266 0.19310 0.25089 1.17433 0.81410 0.74393 0.56090 0.92172 0.90260 0.80472 0.17029 0.12109 0.27700 1.17441 0.81417 0.75481 0.52095 0.93035 0.91082 0.76049 0.13004 -0.00918 0.25387 1.17442 0.81414 0.75479 0.52238 0.92542 0.91850 0.75760 0.08480 0.03145 0.25160 1.17447 0.81443 0.78925 0.12901 0.84779 0.85735 0.79207 0.06175 0.07256 0.16189 1.17425 0.81440 0.73220 0.70380 0.86770 0.87670 0.94304 0.14905 0.16805 0.20283 1.17424 0.81443 0.73125 0.71460 0.94349 0.80083 0.94746 0.23991 0.09450 0.21021 0.50517 0.24837 0.50519 0.24843 0.50431 0.17321 0.51646 0.24685 0.51655 0.24370 0.51667 0.24868 0.51633 0.27235 0.51624 0.26080 0.51636 0.26127 0.50019 0.17640 0.50258 0.20759 0.51193 0.26433 0.51191 0.26423 0.51037 0.25369 0.51087 0.24050 0.51030 0.25388 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318379 -0.514114 -0.165400 -0.697796 0.325277 0.183308 0.272266 0.186159 -0.563147 -0.390885 0.511883 -0.423547 -0.399927 -0.490669 -0.240737 -0.235093 0.299429 -0.632017 -0.670923 0.246461 0.246388 0.322484 0.236691 0.239752 0.234651 0.211319 0.222960 0.222369 0.323410 0.289829 0.223739 0.223869 0.235941 0.248631 0.235818 0.00000 1.38887601e+00 1.26087929e+00 -1.23490235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5302 3.2048 -0.0314 4.7680 -78.5266 -101.9062 -117.7269 14.7835 -0.1120 0.0727 20.8599 -2.5196 -18.3403 14.7835 -0.1120 0.0727 125.8943 17.3038 -0.4555 -29.5957 46.5250 -0.9200 3.6596 -4.3507 -0.1531 -0.1366 -7526.3498 -1046.6128 -145.7772 125.4093 -4.9067 24.6771 0.5493 -1.6927 -0.0881 -1596.8074 -1664.1758 -220.6433 0.0219 -0.6506 -7.2538 0 -803.0029294 4.262E-9 1.04E-4 15.508852,-1.8732511,-13.6356009,10.991207,-0.0833017,0.0540728 C01 [X(C16H16N2O1)] 1.388876 1.2608793 -0.012349 @ -0.000106546 -0.000301996 0.000090642 0.000224004 -0.000361844 0.000052948 -0.000039692 -0.000106983 0.000045920 -0.000075830 -0.000058599 0.000009450 0.000056446 -0.000207654 -0.000009569 0.000028625 0.000119911 0.000008474 0.000064345 -0.000158254 -0.000005008 -0.000031776 0.000138511 -0.000000715 0.000120641 0.000040226 -0.000005594 -0.000099511 -0.000028563 -0.000011229 -0.000210745 0.000236784 0.000016387 -0.000021415 0.000028373 0.000001072 0.000077743 -0.000031392 -0.000000497 0.000146335 -0.000047625 0.000010503 0.000054332 -0.000056499 -0.000000280 -0.000024040 0.000083310 0.000002581 -0.000008473 0.000638902 -0.000217226 0.000091270 -0.000109123 0.000009362 -0.000000282 -0.000116283 -0.000001106 -0.000000579 0.000057150 0.000020492 0.000000153 0.000058517 -0.000019619 -0.000058094 -0.000015781 0.000003099 -0.000022771 -0.000028848 -0.000001901 -0.000000867 0.000020915 0.000002153 -0.000009788 -0.000007990 -0.000001324 -0.000015763 -0.000022901 0.000000153 0.000008883 0.000008125 0.000000305 0.000010283 -0.000018727 -0.000000668 -0.000029795 0.000052828 -0.000002025 0.000003705 0.000128791 0.000000957 -0.000033682 0.000008184 -0.000017658 -0.000037472 0.000037708 0.000022126 -0.000003987 0.000008841 -0.000000360 -0.000041881 0.000001955 0.000005430 -0.000013778 0.000010031 -0.000007272 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000148893 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21362.inp" -scrdir="/scratch/" chk=000148893-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148893 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000642 0.000104 0.044490 0.007359 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.184086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.8910269000 222 520 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359349 0.000000 2.343502 2.360968 0.000000 5.107045 5.134416 7.017682 0.000000 4.245854 3.758301 5.838032 1.525026 0.000000 5.336602 4.253708 6.551242 2.416052 1.427510 0.000000 6.485767 6.130341 8.218131 1.525401 2.387513 2.356071 0.000000 6.583300 5.707851 7.973889 2.420054 2.359685 1.473560 1.430080 0.000000 2.888609 2.507220 4.452502 2.635242 1.402859 2.474730 3.766880 3.698866 0.000000 5.390490 3.732890 6.092587 3.750628 2.453920 1.412540 3.745065 2.632677 2.866342 0.000000 2.978936 1.422792 3.732744 3.891447 2.426913 2.833600 4.755987 4.285062 1.423727 2.469576 0.000000 7.753120 7.527496 9.578251 2.651859 3.773603 3.690327 1.405314 2.462257 5.128132 5.029142 6.159872 0.000000 7.924589 6.840249 9.165334 3.760037 3.746995 2.628789 2.467088 1.413312 5.037044 3.341848 5.434307 2.858900 0.000000 4.383189 2.424168 4.757535 4.311480 2.801453 2.431855 4.734350 3.860291 2.467987 1.408401 1.426831 6.105756 4.727173 0.000000 8.918014 8.414923 10.588861 3.903450 4.757466 4.273639 2.433897 2.820961 6.157958 5.425061 7.003009 1.418731 2.461342 6.681134 0.000000 8.989314 8.115767 10.402957 4.328629 4.744086 3.862166 2.819441 2.435066 6.117535 4.733214 6.695586 2.461663 1.414728 6.099086 1.417286 0.000000 1.271728 1.406722 1.403321 5.615570 4.466965 5.278790 6.836503 6.664332 3.070428 4.997116 2.540519 8.186877 7.907051 3.774202 9.224249 9.099290 0.000000 2.785870 3.717420 1.471372 7.862480 6.858538 7.741836 9.185780 9.110743 5.456498 7.429095 4.995921 10.493177 10.370612 6.141224 11.602909 11.544976 2.466634 0.000000 3.697251 2.795651 1.469788 7.885354 6.549630 6.990455 8.925584 8.459715 5.251263 6.247519 4.196799 10.321493 9.513819 4.841212 11.199639 10.836170 2.531736 2.524598 0.000000 5.110074 5.435664 7.141020 1.107741 2.192083 3.180206 2.195703 3.185358 2.998322 4.442571 4.312555 3.024798 4.455116 4.882780 4.333654 4.905147 5.752308 7.868135 8.104670 0.000000 5.114307 5.434924 7.137330 1.107737 2.192085 3.180289 2.195739 3.185507 2.998273 4.442648 4.312301 3.024674 4.455275 4.882644 4.333602 4.905223 5.752271 7.867995 8.095774 1.774012 0.000000 2.162045 2.748998 4.163287 2.948815 2.193045 3.475896 4.331320 4.551221 1.091530 3.957624 2.174659 5.591540 5.938975 3.450740 6.765154 6.907365 2.770751 4.916043 5.220068 3.061117 3.061645 0.000000 6.422964 4.595489 6.923717 4.605878 3.456888 2.190137 4.291189 2.962279 3.961921 1.095663 3.457840 5.422543 3.190771 2.171574 5.540791 4.598804 5.929904 8.312752 6.898129 5.317369 5.317545 5.053090 0.000000 7.971474 8.056059 9.959914 2.947531 4.325645 4.535535 2.180560 3.461002 5.574085 5.924380 6.752558 1.096416 3.955293 6.886226 2.185789 3.454343 8.556845 10.751540 10.824513 3.070932 3.070653 5.844459 6.415195 0.000000 8.262827 6.887341 9.246694 4.608148 4.283445 2.951448 3.466329 2.188913 5.424139 3.183224 5.542450 3.955034 1.096151 4.584817 3.453574 2.182528 8.077249 10.538074 9.425461 5.322209 5.322413 6.420388 2.679942 5.051412 0.000000 4.884944 2.620701 4.723961 5.408816 3.899857 3.427406 5.770080 4.785542 3.458533 2.171095 2.186028 7.117621 5.475083 1.098451 7.592457 6.881373 4.024869 6.180190 4.470559 5.965301 5.965117 4.349906 2.493013 7.938061 5.143213 0.000000 9.898821 9.486938 11.634283 4.819952 5.796293 5.367952 3.428268 3.916796 7.189233 6.515422 8.080108 2.182236 3.449292 7.777010 1.095884 2.178958 10.259595 12.613100 12.276197 5.147980 5.147873 7.737893 6.593155 2.515184 4.351759 8.684432 0.000000 10.013202 9.016649 11.335847 5.423672 5.777948 4.787301 3.915503 3.430446 7.129232 5.482973 7.607672 3.450078 2.177585 6.882869 2.177638 1.096134 10.062078 12.520290 11.687829 5.985526 5.985618 7.957614 5.160252 4.353142 2.510114 7.568273 2.500375 0.000000 3.244270 1.020289 2.487953 5.947267 4.493206 4.726132 6.802070 6.199589 3.376615 3.915504 2.066392 8.207384 7.199338 2.508679 8.982775 8.540444 2.086977 3.955954 2.332705 6.300066 6.299583 3.747675 4.590074 8.818813 7.093075 2.252693 10.071076 9.368846 0.000000 2.255833 3.878123 2.091667 7.330556 6.498308 7.538337 8.734833 8.825188 5.126347 7.428704 4.959252 9.982049 10.148588 6.249794 11.168346 11.239357 2.480741 1.100598 3.430280 7.256017 7.261008 4.404046 8.393954 10.141869 10.428602 6.477082 12.139092 12.255479 4.370777 0.000000 3.547575 4.358227 2.135694 8.560046 7.550472 8.402210 9.871912 9.776699 6.159889 8.043844 5.654910 11.178168 11.018616 6.739286 12.278375 12.203495 3.203505 1.107257 2.829259 8.469009 8.654399 5.638497 8.894189 11.438019 11.159878 6.707999 13.289303 13.168389 4.491053 1.797136 0.000000 3.540743 4.363506 2.135745 8.548143 7.543614 8.400323 9.862677 9.772620 6.153457 8.048001 5.656519 11.167105 11.016720 6.746002 12.269853 12.199100 3.203302 1.107251 2.831580 8.641327 8.453302 5.627006 8.901179 11.423750 11.161527 6.720368 13.279557 13.165392 4.504519 1.796600 1.801000 0.000000 4.084129 2.814934 2.151080 7.845029 6.461023 6.772253 8.791070 8.234105 5.244966 5.937558 4.093910 10.187669 9.219303 4.553642 10.996783 10.561645 2.887908 3.278599 1.109623 8.212206 8.006631 5.347990 6.510863 10.746231 9.069337 4.085454 12.078933 11.374529 2.192513 4.105602 3.790478 3.342536 0.000000 4.445505 3.874927 2.102212 8.917157 7.614530 8.088794 9.996831 9.556757 6.291049 7.343534 5.286270 11.388008 10.614840 5.936101 12.287826 11.936609 3.414380 2.535308 1.101436 9.101492 9.087113 6.172150 7.972158 11.862625 10.518398 5.520514 13.361294 12.788591 3.428565 3.605826 2.586941 2.571127 1.777166 0.000000 4.103098 2.846148 2.153287 7.892296 6.506751 6.817726 8.839779 8.281431 5.287428 5.978945 4.133278 10.237526 9.266063 4.591692 11.046752 10.610046 2.907643 3.261872 1.110022 8.061725 8.250278 5.387365 6.549769 10.796287 9.113672 4.116107 12.129573 11.422367 2.214593 4.094272 3.309301 3.776882 1.807487 1.777961 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,12,13,14,10,4,9,7,5,11,8,6,17,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s2s9;s7;s8;s10s11;s12;s13s15;s1s2s3;s3;s3;s4;s4;s9;s10;s12;s13;s14;s15;s16;s2;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3729002 0.1472463 0.1333265 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= 10731 NPrTT= 55062 LenC2= 9073 LenP2D= 29377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 211 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.668549688148 -802.569680652372 0.098869035776 -802.877284500593 -0.307603848221 -802.881731203287 -0.004446702694 -802.952699015517 -0.070967812230 -803.001849165694 -0.049150150177 -803.002719286114 -0.000870120420 -803.002929434174 -0.000210148060 -803.002956788252 -0.000027354078 -803.002961078055 -0.000004289803 -803.002930652305 0.000030425750 -803.002930733148 -0.000000080843 -803.002930880898 -0.000000147750 -803.002930980165 -0.000000099267 -803.002930999953 -0.000000019788 -803.002931000562 -0.000000000609 -803.002931000657 -0.000000000095 -803.002931000713 -0.000000000056 -803.002931001 18 7.989478960923e+02 -4.440275910768e+03 1.552434056775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923002. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.40D+02 2.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.40D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.57D-01 1.03D-01. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.32D-04 1.76D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.27D-08 2.84D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.76D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.44D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.549 -6.210 187.992 0.104 -0.206 87.533 590.430 -16.513 413.762 0.250 -0.551 136.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.500S 2017-07-22T16:32:59.000+02:00 -18.72379 -14.03713 -14.03330 -10.02378 -9.95066 -9.94923 -9.92437 -9.90499 -9.90473 -9.90371 -9.90337 -9.90319 -9.90044 -9.89997 -9.89842 -9.89786 -9.89771 -9.89755 -9.88994 -0.95580 -0.86522 -0.84840 -0.79839 -0.75754 -0.71900 -0.68757 -0.66958 -0.66680 -0.65619 -0.62219 -0.61831 -0.57425 -0.54101 -0.53283 -0.51527 -0.50332 -0.49115 -0.46168 -0.45618 -0.43268 -0.42494 -0.42126 -0.40279 -0.39204 -0.38653 -0.38413 -0.37418 -0.37377 -0.36933 -0.36648 -0.35944 -0.35526 -0.35131 -0.33556 -0.32050 -0.32046 -0.31105 -0.30525 -0.28672 -0.28485 -0.27072 -0.22375 -0.21929 -0.21128 -0.20749 -0.20156 -0.17193 -0.05250 -0.03739 -0.02121 -0.00325 0.02943 0.04221 0.06824 0.08523 0.08832 0.09037 0.09785 0.10219 0.11577 0.12309 0.13281 0.13347 0.13458 0.13647 0.14525 0.15193 0.15613 0.16157 0.16393 0.18114 0.18737 0.18799 0.20182 0.20220 0.21060 0.22194 0.22827 0.22857 0.23296 0.23915 0.25891 0.26151 0.26609 0.26994 0.27462 0.28394 0.28821 0.28967 0.29474 0.30538 0.30738 0.31286 0.31854 0.32480 0.33374 0.33932 0.34632 0.35852 0.36176 0.36409 0.36601 0.37338 0.37557 0.38345 0.38633 0.38905 0.40667 0.40874 0.41517 0.41718 0.42468 0.42622 0.43634 0.44523 0.44818 0.45940 0.46802 0.48322 0.49237 0.49624 0.50918 0.52397 0.53083 0.54107 0.54474 0.54572 0.57017 0.60167 0.60740 0.61169 0.61958 0.63370 0.64825 0.65336 0.66243 0.69082 0.70631 0.72211 0.73832 0.74342 0.77721 0.79360 0.80116 0.81730 0.84124 0.85922 0.88171 0.89567 0.92536 0.92915 0.93903 0.95133 0.96243 0.97397 0.98262 1.00505 1.01193 1.01421 1.02406 1.03339 1.06064 1.09007 1.10782 1.12107 1.13788 1.15474 1.15984 1.17011 1.17835 1.20990 1.21178 1.23952 1.25481 1.28849 1.31344 1.38862 1.41890 1.42272 1.47004 1.47117 1.49850 1.72878 22.28101 22.39970 22.46083 22.51940 22.54298 22.55965 22.58559 22.60329 22.62991 22.65672 22.68186 22.71651 22.74241 22.76087 22.80209 22.83040 31.48830 31.52640 41.56708 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318375 -0.514111 -0.165410 -0.697800 0.325278 0.183298 0.272284 0.186148 -0.563125 -0.390881 0.511860 -0.423543 -0.399926 -0.490675 -0.240740 -0.235092 0.299432 -0.632019 -0.670924 0.246462 0.246389 0.322486 0.236692 0.239751 0.234652 0.211320 0.222961 0.222369 0.323409 0.289829 0.223740 0.223870 0.235941 0.248632 0.235818 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 N N C C C C C C C C C C C C C C C C -0.318375 -0.190702 -0.165410 -0.204949 0.325278 0.183298 0.272284 0.186148 -0.240639 -0.154189 0.511860 -0.183792 -0.165275 -0.279356 -0.017779 -0.012723 0.299432 0.105420 0.049467 0.00000 -1.39566377e+00 1.25338269e+00 1.25379259e-02 3.58548584e+02 -6.21038364e+00 1.87992357e+02 1.03722736e-01 -2.06348141e-01 8.75330934e+01 -11.3977 -4.4524 -0.0005 0.0001 0.0008 1.7135 17.7035 36.3583 78.7111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8088 36.3154 78.7006 83.4212 91.3077 125.7104 138.0581 167.5177 185.1932 201.4048 202.7261 238.5177 245.6484 334.1359 345.7631 375.3972 399.3540 421.8644 436.4160 466.5520 499.1187 506.6493 546.9001 561.1356 595.3977 597.5298 622.2463 645.1859 702.1142 708.5562 729.5009 741.3284 766.8564 775.6031 818.8557 822.3687 852.1312 867.9367 909.9972 937.8887 939.1658 943.9965 975.7113 982.9672 992.2058 1008.3085 1025.1038 1058.6434 1094.0817 1096.1677 1128.8741 1129.8686 1135.3311 1142.1993 1167.3221 1175.9063 1188.1186 1201.0861 1227.1118 1256.7889 1274.4251 1292.4760 1310.7835 1344.1508 1375.4035 1387.1386 1417.9721 1426.0257 1442.3532 1447.0309 1454.2799 1459.8129 1480.4651 1481.5077 1493.8684 1494.3632 1497.0484 1518.7827 1589.5527 1593.8152 1620.7381 1623.4189 1630.6917 2937.6050 2964.1810 2982.9478 3005.5077 3026.6969 3037.4342 3096.8528 3103.9320 3115.0508 3118.2890 3125.3870 3138.6961 3140.5048 3158.7166 3181.3204 3550.8761 3.1781 4.2710 2.7735 4.6560 2.9650 1.7691 3.4583 1.2419 4.9676 2.5915 4.7605 2.1347 2.9959 4.2891 4.1948 5.9918 3.2123 2.6952 2.9207 4.7091 4.0483 2.8920 5.9434 1.3121 2.7852 5.4448 6.1208 6.2827 8.2710 3.1947 5.4060 1.6260 5.1555 2.1496 1.6022 4.8487 5.8377 1.3639 1.6071 1.3859 3.6554 1.3917 1.7486 1.3652 5.7683 2.5075 2.1180 1.4176 1.2331 2.0768 1.9747 1.1537 1.3291 1.5582 1.1506 1.8347 1.8642 1.9137 1.7580 5.0934 1.7155 1.6240 2.4043 3.1050 4.9141 4.4009 1.1535 1.1601 2.8048 1.2280 3.3506 2.8194 1.0675 1.1657 1.0535 2.4003 1.3250 1.9897 6.8345 6.3069 7.2703 4.1629 7.1895 1.0382 1.0365 1.0609 1.1018 1.0991 1.1024 1.0942 1.0881 1.0963 1.0851 1.0895 1.0950 1.0952 1.1003 1.0932 1.0752 0.0005 0.0033 0.0101 0.0191 0.0146 0.0165 0.0388 0.0205 0.1004 0.0619 0.1153 0.0716 0.1065 0.2821 0.2955 0.4975 0.3018 0.2826 0.3278 0.6039 0.5942 0.4374 1.0474 0.2434 0.5817 1.1454 1.3963 1.5409 2.4023 0.9450 1.6950 0.5265 1.7863 0.7619 0.6330 1.9320 2.4975 0.6054 0.7841 0.7183 1.8996 0.7307 0.9808 0.7772 3.3458 1.5020 1.3114 0.9361 0.8697 1.4703 1.4827 0.8678 1.0093 1.1977 0.9237 1.4947 1.5504 1.6265 1.5596 4.7401 1.6416 1.5984 2.4338 3.3053 5.4772 4.9892 1.3665 1.3900 3.4379 1.5150 4.1751 3.5400 1.3785 1.5074 1.3852 3.1581 1.7496 2.7042 10.1743 9.4393 11.2519 6.4640 11.2640 5.2787 5.3660 5.5620 5.8638 5.9326 5.9922 6.1830 6.1763 6.2677 6.2165 6.2700 6.3554 6.3643 6.4679 6.5191 7.9874 2.4990 0.1513 7.2042 3.0468 2.5524 0.2976 0.0392 0.0099 0.1364 1.1756 1.7674 10.3723 3.7602 1.3511 1.5746 23.9443 1.4979 15.9675 0.0055 6.1520 0.0426 5.7916 0.4849 52.4199 0.0948 0.4709 1.6635 7.1407 19.4351 3.6342 0.4249 57.4504 0.2952 59.0316 36.7018 0.8142 5.5967 0.1836 4.8743 1.1674 5.5814 1.8357 23.8081 2.3275 2.0480 58.0304 1.9961 22.6368 0.0348 4.4276 0.9775 0.0143 0.3803 116.7486 2.2270 183.6873 31.1104 11.7359 31.6124 14.9512 50.7668 16.5029 58.4267 61.4508 149.4047 48.6733 34.2452 22.9856 21.9590 11.9646 256.5628 42.1451 36.6427 90.3698 12.3715 367.5807 67.3455 225.6422 5.4403 73.2020 5.1938 245.4607 82.7585 55.8372 122.2323 12.6626 40.3200 7.4342 45.4661 22.3051 29.0960 0.8586 4.1908 3.6741 5.4616 46.8078 45.5701 7.9638 14.4422 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 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