Gaussian 09 GINC-KIMIK2030 CBGUSER 000219330 EM64L-G09RevD.01 28-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 213.1551609999999 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26422.inp" -scrdir="/scratch/" chk=000219330.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219330 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 32 31 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 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 2 3 4 5 6 15 7 16 8 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 1.94 1.7525 1.7629 1.7588 1.4942 1.0403 1.4962 1.041 1.4949 1.0402 1.54 1.1148 1.1142 1.5402 1.1149 1.1158 1.5403 1.1161 1.1145 1.5251 1.109 1.1076 1.5252 1.1074 1.1087 1.5253 1.1071 1.1089 1.0963 1.0963 1.0967 1.0965 1.0968 1.0963 1.0968 1.0965 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 8 8 8 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 15 7 16 16 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.0316 116.9117 115.219 103.0751 107.2616 102.1433 116.297 114.6557 111.3054 114.209 114.1005 110.5446 115.5158 114.4046 110.9873 108.4133 112.9392 109.6799 109.8363 109.4314 106.4962 108.3054 109.6575 113.4085 109.3018 109.6498 106.4593 108.3315 109.5909 113.3961 109.3064 109.7035 106.4533 111.0808 109.6268 110.236 110.2148 109.9599 105.5807 110.9453 110.2719 109.677 109.9045 110.1702 105.7448 110.9174 110.3737 109.606 109.9211 110.1168 105.7813 111.8377 111.8025 110.9957 107.4773 107.2564 107.2222 111.7868 111.8003 111.0872 107.3107 107.2935 107.3128 111.7144 111.8323 111.1062 107.2859 107.2871 107.3673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 15 15 15 2 2 2 16 16 16 2 2 2 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 15 6 15 6 15 7 16 7 16 7 16 8 17 8 17 8 17 9 18 19 9 18 19 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 152.5912 20.3103 -81.4555 146.2635 25.9005 -106.3804 -19.3426 109.1669 -141.42 -12.9105 107.3828 -124.1077 -4.0962 126.6247 120.0805 -109.1986 -131.9097 -1.1888 169.6124 -68.4326 50.1765 -56.585 65.3701 -176.0208 -173.4478 -54.2462 64.6023 56.2647 175.4663 -65.6852 -173.5815 -54.3974 64.3896 54.0834 173.2675 -67.9455 -177.562 -55.5137 60.2961 58.6038 -179.3479 -63.5381 -57.9702 64.0781 179.8879 177.4402 -60.555 55.5036 58.0146 -179.9807 -63.9221 -58.3337 63.6711 179.7297 177.5685 -60.3551 55.7651 58.2052 -179.7184 -63.5982 -58.1691 63.9073 -179.9725 -59.9249 60.6574 -179.6672 178.3695 -61.0483 58.6271 62.3774 -177.0404 -57.365 -60.4964 59.8347 179.6859 177.2847 -62.3842 57.467 61.1517 -178.5171 -58.6659 -60.2272 60.044 179.9991 177.4328 -62.296 57.6591 61.2769 -178.4519 -58.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 9870 NPrTT= 46724 LenC2= 8754 LenP2D= 26209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00186 0.00230 0.00242 0.00244 0.00327 0.00427 0.00433 0.00434 0.00620 0.00846 0.00933 0.01066 0.01302 0.01700 0.03560 0.03569 0.03605 0.04012 0.04161 0.04176 0.04825 0.04837 0.04847 0.05312 0.05376 0.05419 0.05519 0.05534 0.05539 0.05550 0.05553 0.05571 0.07398 0.08165 0.08215 0.08253 0.08326 0.09009 0.09111 0.09778 0.09972 0.12037 0.12120 0.12153 0.12239 0.12623 0.12660 0.13755 0.13829 0.14253 0.15766 0.15996 0.15999 0.16001 0.16003 0.16009 0.16012 0.16044 0.16078 0.16139 0.18631 0.19898 0.21725 0.21861 0.21933 0.22039 0.22125 0.22307 0.23067 0.23974 0.28475 0.28633 0.28707 0.29224 0.29534 0.29865 0.29914 0.30138 0.31162 0.31880 0.32004 0.32098 0.32128 0.32202 0.32287 0.32398 0.32711 0.32721 0.32754 0.32827 0.32860 0.32891 0.32939 0.33370 0.34035 0.34049 0.34063 0.34075 0.34083 0.34097 0.34101 0.34113 0.34625 0.36359 0.41189 0.41444 0.42260 RFO step: Lambda=-3.58474002D-08. 1 2 0.00104627 0.00000064 0.00000080 0.00000066 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 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.95585 3.31694 3.31860 3.28271 2.79591 1.93846 2.80364 1.94302 2.77947 1.93261 2.91659 2.10456 2.09132 2.91466 2.08971 2.10145 2.92481 2.09340 2.09655 2.91763 2.09050 2.09616 2.91779 2.09662 2.09127 2.91766 2.09577 2.09314 2.09053 2.09050 2.08770 2.09033 2.09004 2.08780 2.09004 2.09127 2.08806 1.91712 2.14009 1.96412 1.71876 1.99248 1.71762 2.14152 1.96242 2.02739 2.09625 1.94533 1.99242 2.17815 2.03233 2.06949 1.93505 1.95306 1.88424 1.90904 1.91146 1.86939 1.93143 1.88147 1.94669 1.91956 1.91805 1.86511 1.99450 1.86924 1.90031 1.91763 1.91262 1.86479 1.95648 1.89794 1.90522 1.92947 1.91191 1.86017 1.95426 1.90735 1.90017 1.91121 1.92810 1.86026 1.95029 1.91018 1.89717 1.91856 1.92181 1.86367 1.94104 1.93991 1.93861 1.88068 1.88066 1.88024 1.93941 1.93959 1.93987 1.87909 1.88121 1.88201 1.93634 1.94010 1.94298 1.87927 1.88191 1.88055 2.79419 0.24076 -1.23254 2.49721 0.56929 -1.98414 -0.94714 1.45112 -3.04482 -0.64656 1.21156 -2.67336 -0.41107 2.81818 1.78946 -1.26448 -2.69118 0.53807 2.77755 -1.36910 0.68377 -0.97220 1.16434 -3.06598 -2.85619 -0.75639 1.28594 1.04728 -3.13610 -1.09378 -1.78790 0.34019 2.35063 1.26432 -2.89077 -0.88033 3.11954 -1.02496 0.99800 0.95760 3.09629 -1.16393 -1.08619 1.05250 3.07546 -3.12277 -1.00211 1.02337 1.08351 -3.07901 -1.05353 -0.96513 1.15553 -3.10217 -3.11303 -0.98375 1.04569 1.06882 -3.08509 -1.05565 -0.97507 1.15421 -3.09954 -1.04477 1.05065 -3.13930 3.11772 -1.07004 1.02319 1.07292 -3.11485 -1.02161 -1.04953 1.04257 3.13868 3.11521 -1.07587 1.02024 1.07152 -3.11956 -1.02345 -1.03969 1.05093 -3.13557 3.11904 -1.07352 1.02317 1.07051 -3.12205 -1.02536 0.00000 -0.00004 0.00003 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 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-0.00086 -0.00088 -0.00081 -0.00084 -0.00086 -0.00087 -0.00090 -0.00093 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00023 -0.00029 -0.00022 -0.00021 -0.00028 -0.00020 -0.00027 -0.00034 -0.00026 3.95583 3.31684 3.31875 3.28244 2.79583 1.93843 2.80360 1.94303 2.77935 1.93257 2.91662 2.10456 2.09131 2.91465 2.08973 2.10145 2.92483 2.09339 2.09655 2.91763 2.09050 2.09615 2.91781 2.09662 2.09128 2.91770 2.09575 2.09313 2.09052 2.09052 2.08769 2.09033 2.09003 2.08779 2.09005 2.09128 2.08806 1.91736 2.14017 1.96402 1.71866 1.99222 1.71772 2.14146 1.96254 2.02743 2.09610 1.94522 1.99242 2.17830 2.03226 2.06947 1.93520 1.95303 1.88430 1.90897 1.91136 1.86938 1.93136 1.88151 1.94674 1.91953 1.91806 1.86511 1.99446 1.86941 1.90045 1.91753 1.91246 1.86480 1.95638 1.89796 1.90523 1.92950 1.91192 1.86021 1.95429 1.90736 1.90018 1.91118 1.92807 1.86028 1.95015 1.91023 1.89722 1.91858 1.92180 1.86372 1.94108 1.93985 1.93863 1.88066 1.88067 1.88024 1.93940 1.93959 1.93985 1.87910 1.88123 1.88202 1.93627 1.94010 1.94305 1.87925 1.88190 1.88058 2.79395 0.24034 -1.23263 2.49693 0.56919 -1.98443 -0.94632 1.45162 -3.04427 -0.64633 1.21239 -2.67286 -0.41035 2.81793 1.79020 -1.26470 -2.69057 0.53771 2.77762 -1.36904 0.68384 -0.97192 1.16461 -3.06570 -2.85799 -0.75823 1.28414 1.04586 -3.13757 -1.09519 -1.78827 0.33978 2.35040 1.26493 -2.89020 -0.87959 3.11949 -1.02502 0.99800 0.95754 3.09621 -1.16394 -1.08614 1.05253 3.07556 -3.12274 -1.00210 1.02342 1.08355 -3.07899 -1.05348 -0.96508 1.15556 -3.10211 -3.11310 -0.98386 1.04569 1.06864 -3.08530 -1.05575 -0.97511 1.15413 -3.09950 -1.04560 1.04979 -3.14018 3.11691 -1.07088 1.02233 1.07204 -3.11575 -1.02254 -1.04962 1.04248 3.13859 3.11512 -1.07596 1.02015 1.07144 -3.11964 -1.02353 -1.03992 1.05063 -3.13579 3.11883 -1.07380 1.02296 1.07024 -3.12239 -1.02563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.004126 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.897060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 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 2 3 4 5 6 15 7 16 8 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 2.0933 1.7552 1.7561 1.7371 1.4795 1.0258 1.4836 1.0282 1.4708 1.0227 1.5434 1.1137 1.1067 1.5424 1.1058 1.112 1.5477 1.1078 1.1094 1.5439 1.1062 1.1092 1.544 1.1095 1.1067 1.544 1.109 1.1076 1.1063 1.1062 1.1048 1.1062 1.106 1.1048 1.106 1.1067 1.105 -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 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 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 8 8 8 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 15 7 16 16 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.8427 122.6181 112.5357 98.4777 114.1608 98.4126 122.7003 112.4385 116.1608 120.106 111.4593 114.1573 124.7989 116.4437 118.5732 110.8704 111.9021 107.9588 109.3799 109.5184 107.1084 110.6626 107.8 111.537 109.9829 109.8964 106.863 114.2766 107.0996 108.8798 109.872 109.5851 106.8445 112.0983 108.7437 109.1608 110.5505 109.5443 106.5799 111.9711 109.283 108.8718 109.5045 110.4717 106.5853 111.7433 109.4452 108.7001 109.9255 110.1115 106.7805 111.2136 111.1485 111.0741 107.7549 107.7541 107.7301 111.12 111.1306 111.1466 107.6637 107.7853 107.8314 110.9441 111.1595 111.3248 107.6742 107.8252 107.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 15 15 15 2 2 2 16 16 16 2 2 2 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 15 6 15 6 15 7 16 7 16 7 16 8 17 8 17 8 17 9 18 19 9 18 19 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 160.0956 13.7947 -70.6194 143.0797 32.6178 -113.6831 -54.2673 83.1429 -174.4555 -37.0453 69.4172 -153.1725 -23.5523 161.4697 102.5287 -72.4493 -154.1931 30.8289 159.1418 -78.4435 39.1773 -55.7029 66.7118 -175.6674 -163.6478 -43.3378 73.6788 60.0047 -179.6853 -62.6687 -102.4392 19.4913 134.6812 72.4403 -165.6292 -50.4392 178.7364 -58.7256 57.1815 54.8664 177.4044 -66.6885 -62.2344 60.3037 176.2108 -178.9216 -57.4165 58.635 62.0806 -176.4143 -60.3628 -55.298 66.2071 -177.7414 -178.3634 -56.3647 59.9136 61.239 -176.7624 -60.4841 -55.8673 66.1314 -177.5903 -59.8611 60.1975 -179.8687 178.6324 -61.309 58.6247 61.4735 -178.4678 -58.5341 -60.1338 59.7348 179.8332 178.4886 -61.6427 58.4556 61.3937 -178.7376 -58.6393 -59.5701 60.2137 -179.6547 178.7077 -61.5084 58.6232 61.3356 -178.8806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.1551609999999 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22734 0.97752 1.00948 1.05884 0.94670 1.80223 1.80478 1.79026 0.21091 0.21040 0.21259 0.74011 0.77317 0.59654 0.80679 0.88003 0.45448 0.74221 1.22735 0.95375 1.02671 0.98778 0.48466 1.83037 1.82975 1.83276 0.16546 0.16588 0.16258 0.56886 0.55818 0.63087 0.41196 0.40408 0.32954 1.15940 0.83097 0.81879 0.86184 0.97096 1.12124 0.94729 0.25312 0.45204 0.18112 1.15942 0.83095 0.81978 0.86666 0.91563 1.02506 1.09190 0.18503 0.30797 0.42883 1.15940 0.83097 0.81855 0.86810 1.17996 0.92062 0.93624 0.49863 0.18762 0.19768 1.17437 0.81427 0.73380 0.61050 0.84422 0.91838 0.84954 0.08410 0.12870 0.12614 1.17438 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0.51474 0.26422 1.1988 -0.0675 3.2344 3.4501 -98.2782 -98.4747 -112.5900 -0.5263 -6.4356 -0.6908 4.8361 4.6396 -9.4757 -0.5263 -6.4356 -0.6908 33.8940 29.3070 83.6672 13.1988 -5.3662 21.9412 26.2536 6.7952 25.6380 2.6279 -3658.6976 -2835.3455 -1070.1217 -40.2623 4.5706 -33.0008 228.3726 -1.9240 240.7586 -1054.3063 -788.2965 -642.1432 80.5419 4.0380 -13.8233 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 0 213.1551609999999 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.093345 0.000000 3.155538 1.755248 0.000000 3.380720 1.756128 2.659649 0.000000 3.191727 1.737135 2.931642 2.644662 0.000000 4.549565 2.841811 1.479533 3.323755 3.376674 0.000000 3.909018 2.810496 4.087706 1.483620 3.261381 4.766227 0.000000 3.511726 2.845573 3.964777 4.035233 1.470832 4.433891 4.454195 0.000000 5.609907 4.136274 2.489597 4.409583 4.904657 1.543391 5.874171 5.943252 0.000000 5.420722 4.130268 5.098410 2.488965 4.416741 5.461927 1.542371 5.674683 6.395834 0.000000 4.539046 3.807026 4.350944 5.115665 2.535895 4.474013 5.778858 1.547744 5.876428 6.901399 0.000000 7.014412 5.376218 3.865405 5.502418 5.800876 2.560996 6.897825 6.788830 1.543943 7.197663 6.499481 0.000000 6.328574 5.352564 6.522332 3.865305 5.474782 6.961987 2.558307 6.535220 7.936095 1.544030 7.874940 8.728476 0.000000 5.414303 5.129630 5.757566 6.500307 3.888554 5.959759 7.011012 2.559259 7.305439 8.182351 1.543957 7.900312 9.007496 0.000000 3.051955 2.346831 1.025787 3.512319 3.575646 2.139982 4.872003 4.338275 2.754920 5.981678 4.586081 4.200751 7.361589 5.849026 0.000000 3.775401 2.337168 2.644774 1.028203 3.535346 3.286814 2.122947 4.928465 4.040736 2.757721 5.898400 5.190658 4.191967 7.318888 3.433278 0.000000 4.111382 2.376091 3.315516 2.669163 1.022695 3.378589 3.213342 2.155951 4.889216 4.053673 2.962001 5.573517 5.138083 4.351857 4.129256 3.557299 0.000000 4.875155 3.274419 2.158378 4.062621 3.340285 1.113686 5.420527 4.101041 2.182450 6.182308 3.781095 2.763919 7.628611 5.209515 2.583139 4.225733 3.351237 0.000000 4.903345 2.923465 2.103203 2.870421 3.217264 1.106677 4.206276 4.464702 2.179021 4.669080 4.676729 2.822063 6.172016 6.215872 3.009258 2.897167 2.914952 1.786108 0.000000 3.916352 2.897163 4.419215 2.104057 2.781781 5.055050 1.105829 3.759470 6.345228 2.183463 5.164401 7.306976 2.824290 6.279460 5.187952 2.998809 2.729509 5.506284 4.504660 0.000000 3.686417 3.191051 4.512256 2.156174 3.935473 5.432477 1.112040 4.973251 6.451897 2.186998 6.378442 7.613828 2.771536 7.512158 5.133469 2.531265 4.106347 6.135609 5.024467 1.781275 0.000000 2.790266 2.842686 4.059397 4.245595 2.085354 4.840508 4.618643 1.107781 6.273783 6.006586 2.188223 7.295751 6.808031 2.817017 4.226391 5.077135 2.999088 4.604403 5.029701 3.990134 4.897642 0.000000 4.246545 3.633444 4.922939 4.503321 2.109568 5.328753 4.593771 1.109447 6.864963 5.696389 2.185766 7.630004 6.335996 2.770388 5.379406 5.482878 2.466836 5.015041 5.188346 3.695254 5.130805 1.780543 0.000000 5.674667 4.252919 2.718496 4.184933 5.272901 2.168664 5.596370 6.457007 1.106242 5.990246 6.616223 2.192406 7.521247 8.080576 3.041873 3.582817 5.243720 3.089617 2.499879 6.240153 6.087137 6.724629 7.337000 0.000000 5.589360 4.465430 2.714034 5.048214 5.345007 2.176301 6.530771 6.209987 1.109238 7.215473 6.031884 2.181747 8.738625 7.349013 2.548020 4.682195 5.509344 2.552484 3.090740 6.978953 6.990593 6.395137 7.219510 1.776087 0.000000 5.723756 4.457667 5.127392 2.715501 5.066671 5.473961 2.177171 6.415523 6.165089 1.109482 7.576952 6.978084 2.181491 8.928847 5.973566 2.550796 4.748428 6.337386 4.714634 3.094838 2.556928 6.693691 6.574622 5.586564 6.986793 0.000000 5.878775 4.283215 5.103405 2.717604 4.257384 5.176610 2.169741 5.537307 6.138430 1.106655 6.610573 6.735902 2.191789 7.931394 6.071981 3.070991 3.659535 5.802182 4.243127 2.508108 3.093707 6.062352 5.523188 5.839109 7.052902 1.776675 0.000000 5.337031 4.218102 4.615314 5.256393 2.774312 4.398420 5.931685 2.183650 5.781282 6.853639 1.109033 6.164365 7.853241 2.186517 5.009949 6.031873 2.805146 3.619553 4.430088 5.319267 6.685463 3.100762 2.557415 6.564387 6.079398 7.540072 6.391547 0.000000 4.277736 3.602819 3.753728 5.083886 2.788559 3.884411 5.980056 2.172941 5.157444 7.149508 1.107643 5.841608 8.262462 2.187863 3.812281 5.719791 3.324851 3.127144 4.329636 5.545680 6.529442 2.510960 3.091803 5.958615 5.161687 7.687909 6.904637 1.779361 0.000000 7.238063 5.640902 4.188964 6.010005 5.817886 2.828862 7.399662 6.610223 2.200828 7.799184 6.077361 1.106261 9.309877 7.379661 4.444457 5.857016 5.605468 2.573540 3.203276 7.664409 8.157530 7.165783 7.453089 3.116623 2.547021 7.710152 7.276275 5.679677 5.393948 0.000000 7.318343 5.486105 4.202611 5.313166 5.763595 2.830514 6.596907 6.856443 2.199996 6.685083 6.671330 1.106248 8.181507 8.122907 4.756826 5.027431 5.354161 3.116114 2.641458 7.006992 7.406250 7.476193 7.579914 2.558649 3.109452 6.469747 6.108512 6.207689 6.174995 1.787171 0.000000 7.805037 6.281086 4.680577 6.355158 6.843803 3.523555 7.753067 7.837317 2.197931 7.991090 7.535787 1.104761 9.523078 8.907320 4.885775 5.915064 6.646025 3.785791 3.828992 8.247645 8.407797 8.289229 8.704151 2.539764 2.525270 7.652807 7.571623 7.230016 6.819353 1.785962 1.785677 0.000000 6.387437 5.464763 6.806213 4.201036 5.273591 7.238049 2.826553 6.150233 8.363883 2.199644 7.508878 9.129467 1.106158 8.519506 7.645253 4.749171 4.921330 7.768711 6.452004 2.642614 3.122112 6.461230 5.778258 8.078799 9.152849 3.109036 2.557825 7.476011 8.030197 9.599684 8.586575 10.002316 0.000000 6.230295 5.589562 6.809926 4.187952 5.937501 7.441224 2.823499 6.943635 8.370083 2.199658 8.364083 9.298017 1.105999 9.447755 7.551810 4.417199 5.770723 8.164631 6.760979 3.199906 2.579296 7.047517 6.785379 7.884369 9.087291 2.546345 3.115388 8.472277 8.702646 9.921389 8.837439 10.051772 1.785849 0.000000 7.367570 6.270105 7.296390 4.681034 6.360175 7.588487 3.521940 7.463726 8.458098 2.198965 8.736339 9.119052 1.104815 9.900392 8.176449 4.886750 5.907230 8.279108 6.713452 3.832970 3.793474 7.814349 7.241962 7.988339 9.330799 2.525484 2.540069 8.615112 9.129602 9.744920 8.469518 9.863269 1.786276 1.786672 0.000000 5.030171 5.184264 5.881531 6.689134 4.204218 6.321808 7.168138 2.818329 7.631839 8.466563 2.197235 8.389543 9.253274 1.106002 5.824722 7.479541 4.865701 5.661218 6.685790 6.465101 7.515012 2.623699 3.114290 8.355036 7.560518 9.185936 8.354227 3.110811 2.549753 7.924556 8.701464 9.358128 8.786266 9.571997 10.213157 0.000000 5.960121 5.631424 6.469064 6.821960 4.195366 6.653273 7.127265 2.827009 8.070375 8.216981 2.200453 8.620886 8.887502 1.106653 6.674819 7.722201 4.526008 5.950950 6.753365 6.270520 7.650722 3.194405 2.581697 8.800861 8.219166 9.062001 7.933809 2.552331 3.113787 8.125441 8.727297 9.665289 8.279714 9.361129 9.753447 1.786370 0.000000 6.272340 5.916057 6.287602 7.309346 4.724191 6.313702 7.934952 3.525869 7.540848 9.060504 2.201255 7.982807 9.953059 1.104956 6.314572 8.071982 5.102605 5.425850 6.642116 7.248132 8.482219 3.827063 3.794603 8.415981 7.516784 9.768966 8.737739 2.535502 2.538450 7.327986 8.261759 8.947884 9.486751 10.436666 10.811062 1.786718 1.786361 0.000000 0.3828355 0.3266482 0.2323682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 195 195 195 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 46724 LenC2= 8773 LenP2D= 26316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.14D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.55036260325 -1259.66776858905 -0.117405985800 -1260.01305724504 -0.345288655985 -1260.00772985191 0.005327393129 -1260.02209363571 -0.014363783799 -1260.02294190915 -0.000848273446 -1260.02297048268 -0.000028573530 -1260.02297478086 -0.000004298180 -1260.02273691089 0.000237869972 -1260.02273734649 -0.000000435593 -1260.02273728605 0.000000060438 -1260.02273744277 -0.000000156719 -1260.02273744791 -0.000000005147 -1260.02273744814 -0.000000000230 -1260.02273744816 -0.000000000022 -1260.02273744816 0.000000000005 -1260.02273745 16 1.255511230910e+03 -5.382429249615e+03 1.659296785826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71662890e-01 -2.65599301e-02 1.27251149e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 15 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028001177 0.011991396 -0.065669632 0.024355870 -0.015950036 0.047014040 0.013942338 0.003338486 0.006775059 -0.004516135 -0.009010824 -0.000803006 -0.012290803 0.012197393 0.000409778 0.002298725 -0.008333236 -0.000552807 -0.002137413 0.001834671 0.009905234 0.011383469 0.002430525 0.002493803 -0.004955836 -0.002120066 -0.000067583 0.003488871 0.002890750 0.002188303 0.003123225 -0.003843204 0.000280526 0.006129874 -0.003423646 0.001693151 -0.006262938 -0.001786460 0.001966614 0.001317524 0.006516969 0.000130118 -0.009961716 0.002169413 0.006537317 0.001737936 0.008203438 -0.004367189 0.002944506 -0.006541873 -0.006960045 -0.002987287 -0.001125471 -0.000638496 0.000594354 -0.000525633 -0.005201412 0.003418980 -0.005163464 0.001008960 0.003654219 0.001478808 0.001358297 -0.003628755 -0.000847342 0.006683215 0.001053353 -0.002726220 0.000884999 -0.000848372 0.002331087 0.000438416 0.000442603 0.001957153 -0.001459875 0.000808803 -0.001846342 -0.001486687 0.000782540 0.000706624 -0.002180026 -0.002391278 -0.000207867 0.001042262 -0.001397885 -0.001297103 -0.001516576 0.003310282 0.005640432 -0.000889055 -0.003638809 0.000257393 0.005401776 0.003740253 -0.004544583 0.000085470 -0.000340691 0.006186979 -0.000870145 -0.001211065 -0.003271660 -0.005162768 -0.003478947 -0.001922659 0.004595120 0.002998566 -0.001760859 -0.004927626 -0.006187707 0.001437765 -0.001125401 0.002710520 0.004679267 0.002985874 0.065669632 0.009544205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.04584339385 -1260.04587909062 -0.000035696777 -1260.04587840022 0.000000690405 -1260.04587932044 -0.000000920217 -1260.04587932739 -0.000000006952 -1260.04587932923 -0.000000001844 -1260.04587932944 -0.000000000210 -1260.04587932945 -0.000000000010 -1260.04587933 8 1.255058500053e+03 -5.361404070238e+03 1.648966184817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.020967 -76.464077 -14.001301 -13.998296 -13.997807 -9.931136 -9.925733 -9.921428 -9.900492 -9.898594 -9.890313 -9.890313 -9.887329 -9.881901 -7.621662 -6.434426 -5.648153 -5.634343 -5.633977 -4.650810 -4.650636 -4.649802 -0.855480 -0.807093 -0.804025 -0.711391 -0.697808 -0.692806 -0.646050 -0.606929 -0.600552 -0.596923 -0.538555 -0.534247 -0.532433 -0.515949 -0.464168 -0.452790 -0.433252 -0.418118 -0.410675 -0.409956 -0.405097 -0.395831 -0.367669 -0.366909 -0.363316 -0.348500 -0.345942 -0.336026 -0.327922 -0.320905 -0.317836 -0.311342 -0.305061 -0.302064 -0.297158 -0.293718 -0.290971 -0.283458 -0.227949 -0.206754 -0.194246 -0.177096 -0.174679 -0.018773 0.026283 0.041535 0.043037 0.075873 0.082942 0.083946 0.090866 0.094984 0.100912 0.107914 0.117398 0.120530 0.127300 0.129487 0.136300 0.139658 0.144116 0.158464 0.165766 0.166429 0.173188 0.173806 0.176721 0.179073 0.180071 0.185728 0.186381 0.196564 0.202572 0.212471 0.218472 0.221308 0.224243 0.225075 0.230876 0.237812 0.254788 0.269320 0.273683 0.275840 0.278857 0.282033 0.290004 0.301671 0.302783 0.308232 0.313023 0.324006 0.325513 0.334353 0.338391 0.344620 0.361504 0.372617 0.380651 0.392410 0.401082 0.421003 0.434877 0.444298 0.455407 0.462256 0.475484 0.487169 0.514393 0.537692 0.573866 0.586623 0.614931 0.630236 0.639675 0.654303 0.667065 0.694783 0.725105 0.741863 0.779233 0.803001 0.845493 0.852111 0.863276 0.871120 0.879763 0.905552 0.931058 0.937630 0.953091 0.968109 0.974844 0.992320 1.001180 1.014059 1.014417 1.039858 1.041820 1.047182 1.060979 1.076719 1.080561 1.088057 1.092578 1.111648 1.126429 1.137751 1.144358 1.149931 1.176584 1.197762 1.200580 1.216115 1.239399 1.276810 1.326342 1.412665 1.444485 1.477448 4.677283 4.737801 4.770118 5.172493 5.184347 5.252505 6.325761 7.330865 22.494428 22.499919 22.504796 22.600230 22.605360 22.614491 22.646496 22.648288 22.659516 31.457316 31.466847 31.514285 166.700491 191.526988 121.096413 106.133197 22.047761 22.047778 22.047745 15.959674 15.959553 15.959761 15.958479 15.958567 15.957872 15.958663 15.957872 15.957888 18.392850 15.607984 17.448452 17.469400 17.469755 14.673426 14.672502 14.676174 1.834698 1.835387 1.845742 1.454715 1.441803 1.436436 1.853339 1.549005 1.555002 1.753509 1.357158 1.315756 1.456537 1.751912 1.347696 1.284780 1.260201 1.132410 1.268888 1.129250 1.161656 1.113888 1.083072 1.060154 1.126121 1.234536 1.202388 1.305032 1.254596 1.314518 1.355082 1.552010 1.217738 1.161908 1.336501 1.130908 1.096322 1.075395 1.638175 1.634418 1.708798 1.745389 1.744655 2.881232 2.028153 2.018282 1.923380 1.321821 1.278453 1.109343 1.099064 1.200719 1.119610 1.095168 1.087684 1.064295 1.094259 1.107931 1.018119 1.253511 1.063377 1.124986 1.220636 1.274489 1.129042 0.949921 0.933288 1.186992 1.004506 1.256895 1.209731 1.353737 1.386936 1.371603 1.447767 1.611479 1.466758 1.397282 1.470088 1.746915 1.340991 1.323986 1.303368 1.265867 1.274725 1.520158 1.412116 1.475931 1.337874 1.326505 1.464969 1.318850 1.316018 1.543378 1.561701 1.260748 1.344512 1.506373 1.897678 2.176845 2.192921 2.715752 2.663799 2.495034 2.598798 2.530065 2.567470 2.386395 2.751501 2.470766 2.489030 2.457740 2.177465 2.663720 2.352992 2.536200 2.383309 2.614947 2.281962 2.539515 2.401199 2.556157 2.675705 2.753343 3.014055 2.983580 2.986127 2.860701 3.020205 2.936416 3.017899 3.052860 3.053915 3.054093 2.946038 2.934312 2.914513 2.507588 2.463811 2.535564 2.660985 2.570446 2.576757 2.610325 2.655499 2.622650 2.582831 2.672496 2.671397 2.623215 2.615972 2.608932 2.602480 2.737068 3.086464 3.123528 2.939323 3.105642 3.105699 3.531047 11.761361 11.524619 11.555617 13.844011 13.841013 13.705807 25.469762 29.546016 57.413293 57.411861 57.412185 57.396791 57.396799 57.396502 57.375023 57.375197 57.374690 80.071881 80.072232 80.076702 431.507943 494.983777 1.255058500053D+03 PT3770.200S 2017-11-28T04:01:39.000+01:00 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 36 37 38 S P N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.243216 0.687229 -0.596775 -0.631231 -0.597783 -0.284008 -0.301849 -0.304437 -0.368969 -0.362194 -0.366107 -0.690271 -0.689564 -0.688907 0.306384 0.311967 0.314773 0.220051 0.209308 0.221475 0.227762 0.231864 0.215074 0.217590 0.193867 0.191638 0.215489 0.189120 0.216754 0.213885 0.212800 0.223902 0.214511 0.216359 0.221791 0.216237 0.214439 0.221041 0.00000 -9.93114 -9.92573 -9.92143 -9.90049 -9.89859 -9.89031 -9.89031 -9.88733 -9.88190 -7.62166 -6.43443 -5.64815 -5.63434 -5.63398 -4.65081 -4.65064 -4.64980 -0.85548 -0.80709 -0.80403 -0.71139 -0.69781 -0.69281 -0.64605 -0.60693 -0.60055 -0.59692 -0.53856 -0.53425 -0.53243 -0.51595 -0.46417 -0.45279 -0.43325 -0.41812 -0.41068 -0.40996 -0.40510 -0.39583 -0.36767 -0.36691 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 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0.16947 1.17425 0.81440 0.72479 0.68355 0.90333 0.92019 0.87882 0.19618 0.22538 0.15673 1.17425 0.81440 0.72477 0.68370 0.86423 0.91774 0.92051 0.13229 0.22098 0.22416 1.17425 0.81440 0.72486 0.68314 0.91766 0.87083 0.91400 0.22148 0.13778 0.21741 0.48891 0.19846 0.49106 0.19299 0.49065 0.18502 0.51392 0.28145 0.51415 0.26574 0.51310 0.26421 0.51245 0.26770 0.50602 0.24879 0.51444 0.28335 0.51247 0.27150 0.51345 0.29236 0.51367 0.29495 0.51289 0.27661 0.51395 0.30115 0.51289 0.28106 0.51037 0.27908 0.51043 0.28018 0.51070 0.26633 0.51035 0.27889 0.51019 0.27551 0.51094 0.26923 0.50991 0.27090 0.51042 0.28320 0.51084 0.27192 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 S P N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287801 0.807842 -0.639075 -0.680750 -0.666763 -0.278630 -0.279797 -0.310836 -0.357660 -0.351523 -0.325790 -0.677623 -0.677040 -0.675808 0.312637 0.315953 0.324331 0.204627 0.220115 0.222683 0.219850 0.245195 0.202206 0.216034 0.194189 0.191378 0.210504 0.184893 0.206050 0.210543 0.209393 0.222968 0.210756 0.214300 0.219836 0.219192 0.206386 0.217235 0.00000 4.64995758e-01 -2.19491170e-01 1.85980267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1819 -0.5579 4.7271 4.9045 -97.3644 -98.6585 -118.2307 0.5403 -5.5474 0.7432 7.3868 6.0927 -13.4795 0.5403 -5.5474 0.7432 33.3948 6.8953 142.5050 7.9788 -11.9846 34.9366 22.8448 3.4527 35.6122 -0.8133 -3373.0602 -2717.7783 -1504.1637 -126.5362 0.0175 -135.8766 330.7061 -21.3058 334.6897 -993.0492 -808.1155 -694.1708 116.9853 4.3146 -44.4704 0 -1260.0458793 8.171E-9 1.254E-5 5.4918851,4.5297821,-10.0216672,0.4016655,-4.1243201,0.5525754 C01 [X(C9H24N3P1S1)] 0.4649958 -0.2194912 1.8598027 @ 0.000003101 0.000016939 0.000001522 0.000011741 0.000032928 0.000006383 -0.000010775 0.000035046 0.000017957 -0.000017646 -0.000015341 0.000038657 0.000045707 -0.000028130 -0.000034251 -0.000030405 -0.000002437 -0.000018298 0.000016402 -0.000004018 -0.000018930 -0.000044856 -0.000041639 -0.000001709 0.000004711 -0.000012076 0.000003369 0.000005693 -0.000002605 -0.000004303 0.000008132 -0.000019684 0.000021948 0.000003781 0.000006866 -0.000004912 -0.000006760 -0.000001212 -0.000002237 -0.000000465 0.000011902 0.000002624 -0.000001670 -0.000001993 0.000008027 0.000006149 -0.000000344 0.000001218 -0.000006486 -0.000001902 -0.000017199 0.000001769 0.000000217 -0.000001164 0.000004948 -0.000002706 0.000001332 -0.000003517 0.000001281 0.000003704 -0.000001000 0.000003472 -0.000003141 0.000006660 0.000014205 0.000000895 0.000014999 0.000011912 0.000001993 0.000002555 -0.000001628 -0.000001688 0.000001619 0.000006583 0.000002063 -0.000001498 -0.000002995 -0.000002870 -0.000001962 -0.000000356 -0.000000789 0.000000846 0.000002606 -0.000003703 -0.000003149 0.000001701 0.000000359 0.000002084 -0.000002542 0.000003680 -0.000003946 0.000003462 0.000001592 -0.000003286 -0.000000283 0.000003777 0.000001018 -0.000002856 -0.000003243 0.000001818 -0.000001431 -0.000003854 0.000001570 -0.000003143 -0.000004422 -0.000000812 -0.000002735 0.000001259 -0.000004671 -0.000000141 0.000001294 -0.000002400 0.000003078 0.000003062 213.1551609999999 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000219330 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C9H24N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.1551609999999 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7667.inp" -scrdir="/scratch/" chk=000219330-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 000219330 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 32 31 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000288 0.000072 0.086717 0.028047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.3335353010 204 456 204 65 65 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 38 38 38 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 0 213.1551609999999 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.093345 0.000000 3.155537 1.755248 0.000000 3.380721 1.756128 2.659650 0.000000 3.191726 1.737134 2.931642 2.644662 0.000000 4.549565 2.841811 1.479534 3.323756 3.376674 0.000000 3.909017 2.810495 4.087705 1.483620 3.261380 4.766227 0.000000 3.511726 2.845573 3.964776 4.035233 1.470832 4.433891 4.454194 0.000000 5.609907 4.136274 2.489597 4.409583 4.904657 1.543391 5.874171 5.943252 0.000000 5.420723 4.130268 5.098410 2.488965 4.416741 5.461928 1.542372 5.674683 6.395834 0.000000 4.539046 3.807026 4.350943 5.115665 2.535895 4.474013 5.778857 1.547744 5.876428 6.901399 0.000000 7.014412 5.376218 3.865405 5.502418 5.800876 2.560996 6.897824 6.788830 1.543943 7.197663 6.499480 0.000000 6.328575 5.352564 6.522333 3.865305 5.474782 6.961988 2.558308 6.535219 7.936095 1.544030 7.874940 8.728476 0.000000 5.414303 5.129631 5.757566 6.500307 3.888555 5.959759 7.011011 2.559259 7.305439 8.182351 1.543958 7.900312 9.007496 0.000000 3.051956 2.346831 1.025787 3.512319 3.575647 2.139982 4.872003 4.338276 2.754919 5.981679 4.586081 4.200751 7.361590 5.849027 0.000000 3.775401 2.337167 2.644774 1.028204 3.535345 3.286814 2.122947 4.928464 4.040735 2.757722 5.898400 5.190657 4.191968 7.318888 3.433277 0.000000 4.111382 2.376091 3.315515 2.669163 1.022696 3.378589 3.213341 2.155950 4.889216 4.053673 2.962001 5.573516 5.138082 4.351857 4.129257 3.557299 0.000000 4.875154 3.274419 2.158378 4.062622 3.340285 1.113685 5.420527 4.101041 2.182450 6.182308 3.781095 2.763918 7.628611 5.209515 2.583139 4.225733 3.351237 0.000000 4.903344 2.923464 2.103202 2.870421 3.217264 1.106677 4.206276 4.464702 2.179021 4.669080 4.676729 2.822063 6.172016 6.215872 3.009258 2.897167 2.914951 1.786107 0.000000 3.916352 2.897163 4.419215 2.104057 2.781780 5.055050 1.105829 3.759469 6.345228 2.183463 5.164400 7.306976 2.824290 6.279460 5.187952 2.998809 2.729509 5.506284 4.504660 0.000000 3.686417 3.191050 4.512255 2.156174 3.935472 5.432477 1.112040 4.973251 6.451897 2.186999 6.378441 7.613827 2.771537 7.512157 5.133469 2.531265 4.106346 6.135609 5.024466 1.781275 0.000000 2.790266 2.842685 4.059396 4.245595 2.085353 4.840507 4.618642 1.107782 6.273783 6.006586 2.188222 7.295751 6.808031 2.817018 4.226392 5.077134 2.999088 4.604402 5.029700 3.990134 4.897641 0.000000 4.246545 3.633444 4.922938 4.503321 2.109567 5.328752 4.593770 1.109447 6.864962 5.696389 2.185766 7.630003 6.335996 2.770389 5.379406 5.482878 2.466836 5.015041 5.188345 3.695253 5.130805 1.780543 0.000000 5.674666 4.252919 2.718496 4.184933 5.272900 2.168664 5.596370 6.457007 1.106242 5.990246 6.616223 2.192407 7.521247 8.080576 3.041872 3.582817 5.243719 3.089616 2.499879 6.240153 6.087136 6.724629 7.337000 0.000000 5.589359 4.465429 2.714034 5.048214 5.345006 2.176300 6.530770 6.209986 1.109238 7.215472 6.031883 2.181747 8.738625 7.349013 2.548019 4.682195 5.509343 2.552483 3.090739 6.978952 6.990592 6.395136 7.219509 1.776086 0.000000 5.723756 4.457666 5.127391 2.715500 5.066671 5.473961 2.177171 6.415523 6.165088 1.109482 7.576952 6.978083 2.181492 8.928847 5.973566 2.550796 4.748428 6.337385 4.714633 3.094839 2.556928 6.693690 6.574621 5.586563 6.986792 0.000000 5.878775 4.283214 5.103405 2.717603 4.257383 5.176610 2.169741 5.537305 6.138430 1.106655 6.610572 6.735901 2.191789 7.931393 6.071981 3.070991 3.659534 5.802182 4.243127 2.508108 3.093707 6.062351 5.523186 5.839109 7.052901 1.776675 0.000000 5.337032 4.218102 4.615314 5.256393 2.774312 4.398419 5.931685 2.183650 5.781282 6.853639 1.109034 6.164364 7.853240 2.186518 5.009949 6.031873 2.805146 3.619553 4.430088 5.319267 6.685463 3.100762 2.557415 6.564387 6.079397 7.540072 6.391546 0.000000 4.277737 3.602820 3.753728 5.083887 2.788560 3.884410 5.980056 2.172941 5.157444 7.149508 1.107643 5.841607 8.262462 2.187863 3.812281 5.719791 3.324851 3.127144 4.329635 5.545681 6.529441 2.510960 3.091803 5.958615 5.161687 7.687909 6.904636 1.779361 0.000000 7.238063 5.640902 4.188964 6.010006 5.817885 2.828861 7.399662 6.610222 2.200828 7.799184 6.077360 1.106260 9.309877 7.379661 4.444456 5.857016 5.605468 2.573540 3.203275 7.664409 8.157529 7.165782 7.453088 3.116623 2.547020 7.710152 7.276275 5.679676 5.393947 0.000000 7.318343 5.486105 4.202611 5.313166 5.763595 2.830514 6.596907 6.856442 2.199996 6.685083 6.671329 1.106248 8.181507 8.122907 4.756825 5.027431 5.354160 3.116114 2.641458 7.006992 7.406249 7.476193 7.579913 2.558650 3.109452 6.469746 6.108512 6.207688 6.174995 1.787171 0.000000 7.805037 6.281086 4.680578 6.355158 6.843803 3.523555 7.753066 7.837317 2.197931 7.991090 7.535787 1.104761 9.523078 8.907320 4.885775 5.915064 6.646025 3.785791 3.828992 8.247645 8.407797 8.289229 8.704151 2.539764 2.525270 7.652806 7.571623 7.230015 6.819353 1.785962 1.785678 0.000000 6.387437 5.464762 6.806212 4.201035 5.273590 7.238049 2.826553 6.150232 8.363883 2.199644 7.508877 9.129467 1.106157 8.519506 7.645253 4.749171 4.921329 7.768710 6.452004 2.642613 3.122112 6.461229 5.778258 8.078798 9.152848 3.109036 2.557825 7.476010 8.030197 9.599684 8.586574 10.002315 0.000000 6.230295 5.589561 6.809926 4.187952 5.937500 7.441224 2.823499 6.943634 8.370083 2.199657 8.364083 9.298017 1.105999 9.447755 7.551811 4.417200 5.770723 8.164630 6.760979 3.199906 2.579296 7.047517 6.785378 7.884369 9.087290 2.546346 3.115387 8.472276 8.702646 9.921389 8.837439 10.051772 1.785848 0.000000 7.367569 6.270104 7.296390 4.681033 6.360174 7.588488 3.521940 7.463725 8.458098 2.198965 8.736339 9.119052 1.104814 9.900392 8.176449 4.886750 5.907229 8.279107 6.713452 3.832970 3.793474 7.814348 7.241961 7.988339 9.330799 2.525485 2.540069 8.615112 9.129601 9.744920 8.469517 9.863269 1.786275 1.786671 0.000000 5.030171 5.184264 5.881530 6.689134 4.204218 6.321807 7.168138 2.818329 7.631839 8.466563 2.197235 8.389543 9.253273 1.106001 5.824722 7.479541 4.865701 5.661218 6.685789 6.465101 7.515012 2.623699 3.114290 8.355035 7.560517 9.185935 8.354226 3.110811 2.549753 7.924554 8.701464 9.358127 8.786266 9.571997 10.213156 0.000000 5.960121 5.631424 6.469063 6.821961 4.195367 6.653273 7.127264 2.827009 8.070376 8.216982 2.200453 8.620885 8.887502 1.106652 6.674819 7.722201 4.526008 5.950950 6.753365 6.270520 7.650722 3.194406 2.581697 8.800861 8.219166 9.062001 7.933808 2.552331 3.113787 8.125441 8.727296 9.665290 8.279714 9.361129 9.753447 1.786370 0.000000 6.272340 5.916057 6.287602 7.309346 4.724192 6.313702 7.934951 3.525870 7.540849 9.060504 2.201255 7.982806 9.953059 1.104955 6.314573 8.071982 5.102605 5.425850 6.642115 7.248132 8.482219 3.827063 3.794603 8.415981 7.516783 9.768966 8.737738 2.535502 2.538450 7.327986 8.261759 8.947884 9.486750 10.436666 10.811061 1.786718 1.786361 0.000000 C9H24N3PS 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 0 213.1551609999999 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:13.4,14.1/rA:38S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3828355 0.3266482 0.2323682 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= 9870 NPrTT= 46724 LenC2= 8773 LenP2D= 26316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.14D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 196 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.57506254091 -1259.69115291627 -0.116090375363 -1260.04021526864 -0.349062352365 -1260.03771441285 0.002500855782 -1260.04488191951 -0.007167506658 -1260.04582714861 -0.000945229099 -1260.04588252052 -0.000055371906 -1260.04588844345 -0.000005922935 -1260.04597289016 -0.000084446707 -1260.04597330746 -0.000000417298 -1260.04597321519 0.000000092264 -1260.04597346963 -0.000000254432 -1260.04597347330 -0.000000003676 -1260.04597347395 -0.000000000646 -1260.04597347400 -0.000000000049 -1260.04597347397 0.000000000024 -1260.04597347 16 1.255058156348e+03 -5.361404107160e+03 1.648966442037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943041. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.04D-15 1.00D-09 XBig12= 1.96D+02 4.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 4.70D+01 1.47D+00. 114 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 2.33D-01 4.81D-02. 114 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 5.07D-05 6.72D-04. 50 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 2.61D-09 4.77D-06. 4 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 9.61D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.079 -0.845 169.716 2.497 -11.180 153.296 226.448 -5.034 265.971 12.144 -39.537 290.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.800S 2017-11-28T04:10:28.000+01:00 -88.02090 -76.46408 -14.00132 -13.99834 -13.99787 -9.93113 -9.92574 -9.92142 -9.90049 -9.89860 -9.89032 -9.89031 -9.88733 -9.88190 -7.62161 -6.43443 -5.64810 -5.63429 -5.63392 -4.65081 -4.65064 -4.64981 -0.85549 -0.80711 -0.80404 -0.71139 -0.69781 -0.69281 -0.64604 -0.60693 -0.60055 -0.59691 -0.53856 -0.53425 -0.53243 -0.51595 -0.46418 -0.45280 -0.43326 -0.41812 -0.41068 -0.40996 -0.40510 -0.39583 -0.36767 -0.36691 -0.36332 -0.34850 -0.34594 -0.33603 -0.32792 -0.32091 -0.31784 -0.31134 -0.30506 -0.30206 -0.29716 -0.29372 -0.29097 -0.28345 -0.22798 -0.20676 -0.19426 -0.17707 -0.17465 -0.01878 0.02622 0.04151 0.04300 0.07587 0.08291 0.08394 0.09085 0.09499 0.10089 0.10790 0.11739 0.12054 0.12729 0.12948 0.13629 0.13966 0.14411 0.15847 0.16576 0.16643 0.17319 0.17380 0.17672 0.17907 0.18007 0.18573 0.18638 0.19655 0.20256 0.21246 0.21847 0.22131 0.22424 0.22506 0.23088 0.23782 0.25477 0.26932 0.27368 0.27584 0.27886 0.28202 0.28998 0.30166 0.30279 0.30823 0.31301 0.32400 0.32551 0.33434 0.33837 0.34462 0.36149 0.37260 0.38063 0.39239 0.40106 0.42100 0.43484 0.44429 0.45540 0.46225 0.47547 0.48713 0.51441 0.53764 0.57372 0.58660 0.61492 0.63029 0.63963 0.65431 0.66701 0.69473 0.72506 0.74184 0.77918 0.80299 0.84547 0.85207 0.86327 0.87110 0.87976 0.90554 0.93104 0.93764 0.95308 0.96811 0.97484 0.99232 1.00117 1.01406 1.01442 1.03986 1.04182 1.04718 1.06098 1.07672 1.08056 1.08806 1.09257 1.11164 1.12643 1.13776 1.14437 1.14993 1.17659 1.19776 1.20057 1.21610 1.23941 1.27681 1.32632 1.41265 1.44448 1.47740 4.67729 4.73779 4.77011 5.17255 5.18439 5.25252 6.32574 7.33091 22.49443 22.49992 22.50480 22.60023 22.60536 22.61449 22.64650 22.64829 22.65952 31.45727 31.46682 31.51424 166.70049 191.52705 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 S P N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287770 0.807089 -0.638820 -0.680651 -0.666415 -0.278663 -0.279867 -0.310751 -0.357664 -0.351497 -0.325922 -0.677658 -0.677052 -0.675852 0.312679 0.315940 0.324340 0.204630 0.220154 0.222711 0.219865 0.245154 0.202177 0.216035 0.194181 0.191388 0.210535 0.184916 0.206101 0.210561 0.209406 0.222975 0.210756 0.214300 0.219838 0.219200 0.206397 0.217255 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 S P N N N C C C C C C C C C -0.287770 0.807089 -0.326142 -0.364711 -0.342075 0.146122 0.162709 0.136579 0.052552 0.050426 0.065096 -0.034717 -0.032158 -0.033001 0.00000 3.91711687e-02 1.00594754e+00 -1.64578320e+00 1.65079281e+02 -8.45306380e-01 1.69715668e+02 2.49685517e+00 -1.11797438e+01 1.53295890e+02 -1.7080 -0.0004 0.0022 0.0028 9.9540 13.9255 20.6327 26.8491 37.6148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8814 26.4951 37.3904 45.2161 55.8517 63.5307 75.7658 82.2167 86.9814 132.2687 144.7656 175.2943 190.6374 206.0073 214.7475 216.9272 220.7720 249.3697 266.2366 273.6145 290.3168 364.8241 377.5959 396.7299 403.3463 428.3228 495.5385 525.3873 570.9920 618.2726 727.3552 747.4925 749.8821 758.1715 805.8546 825.1685 878.6583 881.2856 885.9929 888.2053 899.3264 900.1922 1042.6398 1044.3978 1045.3147 1088.6072 1094.9585 1107.2599 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