Gaussian 09 GINC-KIMIK2024 CBGUSER 000230060 EM64L-G09RevD.01 4-Jan-2018 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 277.62829999999985 0 1 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3117.inp" -scrdir="/scratch/" chk=000230060.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 000230060 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 11 11 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 18 9 14 15 10 16 17 9 11 10 12 13 19 20 12 13 13 18 10 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.7186 1.459 1.4969 1.4968 1.3663 1.4765 1.4847 1.3205 1.3778 1.3754 1.3742 1.383 1.4825 1.4817 1.3778 1.3734 1.4212 1.3299 1.4904 1.4528 1.426 1.1004 1.1014 1.1026 1.1014 1.1004 1.1026 1.1067 1.101 1.1069 1.098 1.1076 1.1091 1.1025 1.1109 1.1011 1.1026 1.1018 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 16 9 10 13 13 19 12 13 2 2 4 3 3 5 4 4 12 5 5 7 6 6 7 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 8 6 6 6 33 33 34 6 6 6 36 36 37 2 2 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 15 15 16 17 17 11 12 19 20 20 13 18 4 10 10 5 9 9 12 18 18 7 11 11 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 11 11 33 34 35 34 35 35 36 37 38 37 38 38 110.6924 110.7672 111.1462 124.0156 119.219 116.7071 119.133 119.0107 119.1753 119.9506 115.6677 117.3325 117.0666 119.8292 118.8475 121.3233 114.6614 125.9519 119.3843 121.2093 122.0988 116.6914 118.9819 119.9371 121.0802 118.6639 116.6539 124.5529 108.6383 109.2936 114.2202 108.1088 108.6043 107.8138 109.294 108.628 114.2385 108.1114 107.7905 108.6163 111.1619 110.8698 110.843 108.2952 107.2196 108.316 111.2642 110.5884 110.3607 109.2847 108.9509 106.2506 117.5008 119.2785 123.2189 112.2355 110.2435 109.6377 107.3357 109.4009 107.8684 112.2484 109.5532 110.4832 109.1943 107.5628 107.6724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 9 9 9 15 15 15 9 9 9 14 14 14 16 16 17 17 10 10 10 17 17 17 10 10 10 16 16 16 11 11 9 9 12 12 10 10 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 13 13 12 12 18 18 13 13 2 2 4 4 4 4 18 18 4 4 12 12 2 2 2 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 9 9 11 11 10 10 12 12 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 13 13 13 13 18 18 10 10 10 10 12 12 12 12 18 18 18 18 4 10 4 10 21 22 23 21 22 23 24 25 26 24 25 26 5 9 5 9 27 28 29 27 28 29 30 31 32 30 31 32 2 10 12 18 3 9 7 11 7 8 7 8 33 34 35 33 34 35 36 37 38 36 37 38 5 11 6 8 6 7 1 11 3 5 3 5 5 7 5 7 1 8 1 8 62.553 -117.477 -61.2028 118.7672 173.8048 56.0546 -64.8019 -62.6575 179.5923 58.7359 -56.0088 -173.7564 64.8302 -179.5038 62.7487 -58.6647 177.7034 -2.8734 0.5762 179.9995 -57.6374 -178.1572 61.5096 119.556 -0.9639 -121.297 -176.3948 61.9534 -55.3216 6.2707 -115.3812 127.3439 179.8244 -0.1449 -0.204 179.5277 178.9476 -0.5166 -179.4925 0.1815 14.2974 -169.6465 167.7099 -16.2341 80.772 -38.8232 -157.4317 -73.7445 166.6604 48.0518 -80.1648 158.352 39.8907 74.141 -47.3421 -165.8034 -178.8048 1.5251 172.7685 -2.9512 -173.2476 2.5502 179.8046 -0.68 1.1519 -179.4496 -178.8786 0.5199 0.1967 179.8637 -179.549 0.1181 -0.7803 179.7125 178.9629 -0.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 228 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= 12880 NPrTT= 64734 LenC2= 11164 LenP2D= 35102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00195 0.00323 0.00434 0.00502 0.00611 0.00804 0.00886 0.01303 0.01328 0.01546 0.01642 0.01746 0.01826 0.01867 0.01919 0.01954 0.02068 0.02114 0.02423 0.03574 0.04796 0.06314 0.07039 0.07113 0.07175 0.07269 0.07303 0.07312 0.07314 0.07397 0.07418 0.07454 0.07612 0.07968 0.14842 0.15078 0.15466 0.15819 0.15842 0.15993 0.15999 0.16002 0.16010 0.16028 0.16061 0.16128 0.16164 0.16191 0.16392 0.16570 0.16879 0.17702 0.19460 0.20126 0.21893 0.23092 0.23681 0.24298 0.24647 0.24898 0.24965 0.25100 0.25139 0.25222 0.25949 0.26678 0.27248 0.28294 0.31301 0.32156 0.32564 0.32678 0.32766 0.32877 0.32969 0.33047 0.33177 0.33332 0.33385 0.33400 0.33411 0.33512 0.33539 0.33580 0.33611 0.33641 0.33663 0.33724 0.33901 0.34384 0.34505 0.35648 0.35999 0.36198 0.40473 0.41045 0.42704 0.45719 0.47915 0.48078 0.48776 0.50062 0.52447 0.53780 0.56724 0.60513 0.64624 RFO step: Lambda=-1.14308439D-06. 1 2 3 0.00241119 0.00000516 0.00000000 0.00000469 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.46157 2.66345 2.79360 2.80094 2.64005 2.79550 2.79397 2.54166 2.59755 2.55551 2.60573 2.61040 2.77564 2.77466 2.58798 2.57701 2.64216 2.49792 2.80398 2.74672 2.69808 2.08728 2.07880 2.09658 2.07978 2.08735 2.09948 2.08821 2.09746 2.07818 2.08698 2.07751 2.09462 2.09376 2.07714 2.09325 2.09392 2.09342 2.07593 2.03254 2.07314 1.98609 2.12655 2.05033 1.99412 2.07444 2.08244 2.10913 2.13143 2.04256 2.03819 2.04769 2.05375 2.14537 2.08384 2.03248 2.15108 2.09959 2.11790 2.16352 1.99868 2.07313 2.07211 2.13629 2.07291 2.03158 2.17866 1.89014 1.91802 1.95769 1.91790 1.90810 1.87199 1.92900 1.91604 1.93604 1.89975 1.89038 1.89177 1.91984 1.92344 1.92797 1.88914 1.90685 1.89595 1.88935 1.91885 1.95016 1.92529 1.90800 1.87245 2.04437 2.07414 2.16465 1.92630 1.89736 1.92521 1.91072 1.89087 1.91337 1.92705 1.92576 1.90419 1.89001 1.90770 1.90897 0.15860 -2.96045 -2.31902 0.84511 2.91268 0.81749 -1.26323 -0.86034 -2.95553 1.24694 -0.61935 -2.71514 1.47771 -3.11373 1.07367 -1.01667 -2.50067 0.64849 0.12129 -3.01273 -2.56621 1.63539 -0.45978 1.07970 -1.00188 -3.09706 2.85166 0.74745 -1.32958 -0.77094 -2.87514 1.33101 3.03371 -0.12961 -0.09856 3.13205 3.00216 -0.14676 3.12302 -0.07876 0.00020 -3.13364 3.13023 -0.00361 2.08576 -0.01008 -2.10850 -1.04484 -3.14067 1.04409 -2.07877 2.11574 0.01810 1.05167 -1.03700 -3.13464 3.04006 -0.03902 3.13091 -0.01914 -3.10767 0.04220 3.12820 -0.00612 0.23139 -2.90235 -2.88728 0.26216 0.21246 -2.99162 -3.01027 0.06884 -0.12142 3.01278 3.10372 -0.04526 -0.00005 0.00003 0.00000 -0.00012 -0.00023 -0.00005 -0.00008 0.00000 -0.00001 0.00009 0.00007 0.00005 -0.00001 0.00002 -0.00003 -0.00006 -0.00003 0.00011 -0.00018 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00004 0.00003 -0.00028 0.00012 0.00016 0.00002 -0.00007 -0.00005 0.00005 0.00000 0.00001 0.00001 0.00018 -0.00019 0.00001 0.00031 -0.00038 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00005 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00010 -0.00005 -0.00004 0.00001 0.00006 0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00002 0.00004 0.00004 -0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00032 0.00000 -0.00007 -0.00026 0.00008 -0.00011 -0.00006 0.00004 -0.00007 0.00015 -0.00007 -0.00006 -0.00002 -0.00012 0.00003 -0.00008 0.00008 0.00000 -0.00005 0.00013 0.00004 0.00002 0.00011 0.00001 0.00004 -0.00001 0.00015 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00005 0.00007 -0.00005 -0.00013 0.00056 0.00014 -0.00026 0.00028 0.00009 0.00013 -0.00001 0.00009 0.00015 -0.00022 0.00006 0.00011 -0.00011 0.00018 -0.00006 0.00016 -0.00034 0.00018 0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00010 -0.00009 0.00015 0.00008 -0.00001 -0.00002 -0.00019 -0.00001 -0.00015 -0.00030 -0.00012 0.00017 0.00027 0.00015 -0.00086 0.00045 0.00041 0.00004 -0.00053 0.00048 0.00000 0.00006 0.00022 -0.00011 -0.00014 -0.00003 0.00012 -0.00002 -0.00010 -0.00009 -0.00020 0.00011 0.00018 0.00007 -0.00008 -0.00019 0.00020 -0.00016 0.00005 0.00018 -0.00008 0.00091 0.00056 -0.00002 -0.00037 -0.00099 -0.00110 -0.00113 0.00006 -0.00006 -0.00009 -0.00150 -0.00142 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-0.00187 -0.00143 -0.00006 -0.00025 -0.00030 0.00269 0.00250 0.00245 0.00069 0.00057 0.00068 -0.00176 -0.00188 -0.00178 0.00009 0.00116 0.00035 0.00142 0.00083 0.00035 0.00003 0.00056 0.00008 -0.00024 -0.00153 -0.00126 -0.00123 -0.00161 -0.00134 -0.00132 0.00021 -0.00021 0.00028 0.00049 0.00077 -0.00027 -0.00100 0.00030 -0.00128 -0.00108 0.00161 0.00180 0.00451 0.00431 0.00459 0.00177 0.00157 0.00185 -0.00689 -0.00691 -0.00676 -0.00411 -0.00413 -0.00398 0.00040 -0.00095 0.00057 0.00036 0.00014 0.00034 0.00053 -0.00047 -0.00133 -0.00023 -0.00089 0.00022 -0.00033 0.00101 -0.00052 0.00082 -0.00128 -0.00026 -0.00108 -0.00007 3.46133 2.66351 2.79356 2.80053 2.63956 2.79549 2.79355 2.54158 2.59756 2.55553 2.60604 2.61044 2.77563 2.77475 2.58778 2.57701 2.64194 2.49812 2.80389 2.74667 2.69813 2.08740 2.07878 2.09668 2.07978 2.08738 2.09954 2.08846 2.09727 2.07807 2.08704 2.07756 2.09458 2.09366 2.07714 2.09332 2.09384 2.09351 2.07587 2.03268 2.07420 1.98652 2.12585 2.05072 1.99450 2.07458 2.08226 2.10906 2.13162 2.04248 2.03815 2.04784 2.05392 2.14532 2.08372 2.03309 2.15030 2.09976 2.11786 2.16352 1.99871 2.07309 2.07214 2.13637 2.07270 2.03182 2.17864 1.89025 1.91825 1.95769 1.91789 1.90785 1.87191 1.92899 1.91584 1.93620 1.89995 1.89029 1.89170 1.92017 1.92334 1.92786 1.88942 1.90609 1.89632 1.88945 1.91861 1.95058 1.92514 1.90798 1.87234 2.04450 2.07426 2.16441 1.92604 1.89720 1.92541 1.91109 1.89097 1.91312 1.92667 1.92606 1.90403 1.89006 1.90808 1.90878 0.15936 -2.95925 -2.32089 0.84368 2.91262 0.81723 -1.26353 -0.85765 -2.95303 1.24939 -0.61866 -2.71457 1.47838 -3.11549 1.07178 -1.01844 -2.50058 0.64965 0.12164 -3.01131 -2.56538 1.63574 -0.45975 1.08026 -1.00180 -3.09730 2.85013 0.74619 -1.33081 -0.77255 -2.87648 1.32970 3.03392 -0.12982 -0.09828 3.13254 3.00294 -0.14702 3.12202 -0.07846 -0.00107 -3.13472 3.13184 -0.00181 2.09027 -0.00576 -2.10390 -1.04307 -3.13910 1.04594 -2.08566 2.10883 0.01133 1.04756 -1.04113 -3.13862 3.04045 -0.03997 3.13148 -0.01879 -3.10753 0.04254 3.12872 -0.00659 0.23006 -2.90258 -2.88817 0.26237 0.21212 -2.99061 -3.01079 0.06966 -0.12270 3.01252 3.10264 -0.04533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000062 0.009637 0.002411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501799e-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 R38 R39 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 11 11 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 18 9 14 15 10 16 17 9 11 10 12 13 19 20 12 13 13 18 10 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.8318 1.4094 1.4783 1.4822 1.3971 1.4793 1.4785 1.345 1.3746 1.3523 1.3789 1.3814 1.4688 1.4683 1.3695 1.3637 1.3982 1.3218 1.4838 1.4535 1.4278 1.1045 1.1001 1.1095 1.1006 1.1046 1.111 1.105 1.1099 1.0997 1.1044 1.0994 1.1084 1.108 1.0992 1.1077 1.1081 1.1078 1.0985 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 10 10 16 9 10 13 13 19 12 13 2 2 4 3 3 5 4 4 12 5 5 7 6 6 7 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 8 6 6 6 33 33 34 6 6 6 36 36 37 2 2 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 15 15 16 17 17 11 12 19 20 20 13 18 4 10 10 5 9 9 12 18 18 7 11 11 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 11 11 33 34 35 34 35 35 36 37 38 37 38 38 116.4562 118.7822 113.7946 121.8425 117.4751 114.2547 118.8566 119.3149 120.8445 122.1221 117.0303 116.7795 117.3238 117.6714 122.9208 119.3955 116.4528 123.2479 120.2979 121.3464 123.9608 114.516 118.7817 118.7233 122.4006 118.769 116.4011 124.8282 108.2969 109.8946 112.1675 109.8875 109.3264 107.2569 110.5236 109.7808 110.9269 108.8474 108.3107 108.3906 109.9989 110.2051 110.4648 108.2398 109.2544 108.6298 108.2519 109.942 111.7362 110.3108 109.3206 107.2833 117.1339 118.8393 124.0255 110.3691 108.7105 110.3066 109.4763 108.339 109.6278 110.4118 110.3382 109.1019 108.2893 109.3032 109.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 15 15 9 9 9 15 15 15 9 9 9 14 14 14 16 16 17 17 10 10 10 17 17 17 10 10 10 16 16 16 11 11 9 9 12 12 10 10 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 13 13 12 12 18 18 13 13 2 2 4 4 4 4 18 18 4 4 12 2 2 2 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 9 9 11 11 10 10 12 12 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 13 13 13 13 18 18 10 10 10 10 12 12 12 12 18 18 18 4 10 4 10 21 22 23 21 22 23 24 25 26 24 25 26 5 9 5 9 27 28 29 27 28 29 30 31 32 30 31 32 2 10 12 18 3 9 7 11 7 8 7 8 33 34 35 33 34 35 36 37 38 36 37 38 5 11 6 8 6 7 1 11 3 5 3 5 5 7 5 7 1 8 1 9.087 -169.6214 -132.8701 48.4215 166.8842 46.8386 -72.3778 -49.2936 -169.3392 71.4444 -35.4863 -155.5661 84.6664 -178.4035 61.5167 -58.2508 -143.2777 37.1557 6.9496 -172.6169 -147.0327 93.7012 -26.3433 61.8623 -57.4037 -177.4483 163.388 42.826 -76.1792 -44.1714 -164.7334 76.2613 173.8185 -7.4259 -5.6474 179.4534 172.0114 -8.4085 178.9358 -4.5125 0.0117 -179.5441 179.3491 -0.2067 119.5053 -0.5773 -120.808 -59.8647 -179.9473 59.822 -119.1049 121.2227 1.0369 60.2564 -59.416 -179.6017 174.1824 -2.2359 179.3878 -1.0969 -178.0566 2.4178 179.2325 -0.3506 13.2579 -166.2926 -165.4291 15.0204 12.1728 -171.4069 -172.476 3.9443 -6.9568 172.6197 177.8303 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.62829999999985 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173964 0.000000 6.653790 3.001466 0.000000 3.016969 2.406010 3.723533 0.000000 5.165016 3.790046 2.307959 2.852577 0.000000 4.995432 7.706573 7.045190 5.513449 4.738089 0.000000 4.524660 5.610530 4.678087 3.720892 2.371038 2.370864 0.000000 2.613992 6.064178 6.308502 3.678258 4.187454 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97475 1.00906 1.09746 0.89604 1.80422 1.78320 1.80117 0.22655 0.22834 0.22751 0.94965 0.68053 0.90246 0.93641 0.51916 0.93832 1.15945 0.83072 0.82836 0.82664 1.01684 1.09087 0.88912 0.22855 0.27428 0.08533 1.15914 0.83109 0.81850 0.70693 0.95868 0.95008 1.17223 0.04249 0.06866 0.40815 1.15970 0.83028 0.88476 0.73816 0.94428 1.17672 0.82550 -0.19740 0.25305 0.26671 1.15968 0.83032 0.87755 0.76719 0.90756 1.14400 0.89206 -0.16572 0.28828 0.31245 1.15921 0.83109 0.82312 0.70975 0.94218 0.94824 1.17357 0.06542 0.05134 0.40806 1.15968 0.83035 0.87937 0.74343 0.90584 1.12971 0.91076 -0.10020 0.28060 0.30813 1.15968 0.83037 0.87920 0.72991 1.07085 0.97560 0.89742 0.12155 0.02901 0.30127 1.17435 0.81407 0.76218 0.38050 0.85717 0.87495 0.81975 -0.09913 0.17305 0.23451 1.17441 0.81399 0.77105 0.32443 0.86154 0.89565 0.78843 -0.07479 0.12373 0.19478 1.17419 0.81411 0.75407 0.32476 0.87055 0.90326 0.86552 -0.10172 0.05523 0.23626 1.17438 0.81407 0.77781 0.30482 0.88508 0.89947 0.77944 -0.08052 0.30711 0.20945 1.17443 0.81429 0.77804 0.28905 0.87274 0.85269 0.79814 -0.00652 0.18374 0.20754 1.17430 0.81428 0.73395 0.69642 0.94042 0.90944 0.82388 0.21605 0.20533 0.12786 1.17430 0.81428 0.73397 0.69613 0.94641 0.89800 0.82942 0.21888 0.19707 0.13251 1.17427 0.81430 0.73606 0.69520 0.75601 0.96048 0.96115 0.08860 0.16188 0.24222 1.17427 0.81434 0.73739 0.69150 0.95804 0.75411 0.96570 0.17953 0.09407 0.24314 1.17437 0.81390 0.75513 0.70498 0.93504 0.83788 0.80014 0.17921 -0.03673 0.23211 1.17426 0.81436 0.73391 0.69845 0.96502 0.76736 0.95251 0.20494 0.09213 0.21878 1.17425 0.81437 0.73359 0.69880 0.83079 0.90987 0.94502 0.13043 0.17292 0.21110 0.51530 0.26206 0.51437 0.25998 0.51147 0.24787 0.51437 0.26018 0.51530 0.26234 0.51142 0.24783 0.50935 0.23983 0.51497 0.27956 0.50917 0.23899 0.51485 0.28091 0.50680 0.23942 0.50519 0.23432 0.51152 0.25894 0.50086 0.21553 0.51337 0.27061 0.51194 0.25909 0.51308 0.26971 0.50247 0.21833 2.2838 -2.4119 0.1127 3.3235 -92.5659 -126.1717 -124.0624 2.3579 -2.5775 -0.4249 21.7008 -11.9050 -9.7957 2.3579 -2.5775 -0.4249 -66.2004 -74.3711 -0.1917 26.5487 -56.3805 4.5004 -1.3916 -10.3153 -4.0416 3.4755 -5738.9546 -2596.8034 -323.1162 135.9251 103.7498 -2.0926 -36.3735 127.5062 -44.6423 -1401.7113 -1145.1027 -504.7040 -12.9025 42.9960 25.0618 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 0 277.62829999999985 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227058 0.000000 6.721571 3.027982 0.000000 3.118355 2.357160 3.722370 0.000000 5.245818 3.747545 2.337456 2.842704 0.000000 5.059018 7.635391 7.056873 5.510791 4.726013 0.000000 4.616180 5.544026 4.699760 3.717979 2.365435 2.362425 0.000000 2.703941 6.014119 6.291531 3.686892 4.154874 2.362336 2.447940 0.000000 4.459473 1.409438 2.535048 1.344986 2.460702 6.267789 4.149279 4.768318 0.000000 5.380385 2.541923 1.397052 2.443312 1.352319 5.926618 3.599076 4.955678 1.483803 0.000000 2.813711 3.617535 4.127829 1.374564 2.437291 4.143560 2.474152 2.428552 2.341564 2.742886 0.000000 4.130216 4.183431 3.606904 2.465926 1.378891 3.594521 1.369499 2.780353 2.783083 2.357128 1.453502 0.000000 4.010580 6.273824 5.898527 4.131988 3.589033 1.381363 1.363693 1.398170 4.912616 4.683679 2.763188 2.327679 0.000000 4.829567 1.478310 4.467911 2.703236 4.914444 8.199446 6.352618 6.266906 2.455290 3.848184 4.075691 5.030029 6.825480 0.000000 6.468033 1.482193 3.155746 3.572367 4.322284 8.459850 6.288014 7.055761 2.488996 3.110198 4.696166 4.993011 7.153808 2.479994 0.000000 7.303214 3.055823 1.479314 4.329760 3.634857 8.261922 5.943106 7.280042 3.095103 2.514126 5.010103 4.773853 7.053037 4.332102 3.201368 0.000000 7.728909 4.480615 1.478503 4.898174 2.687829 7.100123 4.814856 6.822909 3.854445 2.458385 4.980080 4.061433 6.139779 5.930764 4.440233 2.484209 0.000000 1.831782 4.829384 5.539222 2.473981 3.687942 3.560103 2.784713 1.321844 3.679586 4.161937 1.427760 2.423512 2.323539 4.972960 5.959107 6.387936 6.317438 0.000000 6.429199 8.324500 7.237311 6.413434 4.982060 1.468803 2.791525 3.730063 6.936977 6.302918 5.082101 4.160925 2.479128 9.085062 8.995003 8.526056 6.977390 4.801253 0.000000 5.191037 8.645420 8.377428 6.388435 6.057529 1.468289 3.727117 2.783807 7.326344 7.177398 5.053135 4.821843 2.494187 9.017161 9.553983 9.521434 8.515172 4.105209 2.504689 0.000000 5.836160 2.104913 4.975366 3.785583 5.799346 9.290389 7.393696 7.366877 3.359571 4.618402 5.159983 6.051439 7.914297 1.104542 2.637275 4.560841 6.441448 6.068906 10.146796 10.119938 0.000000 4.233231 2.121864 4.772672 2.545521 4.985160 7.931380 6.218287 5.879934 2.651366 4.038824 3.833159 4.936782 6.562375 1.100056 3.416473 4.585479 6.220111 4.564970 8.905580 8.660030 1.804661 0.000000 4.504835 2.157312 5.099473 2.797472 5.208183 8.048436 6.367124 6.063827 2.870152 4.308925 4.075091 5.128498 6.710699 1.109461 2.869282 5.199958 6.504614 4.794876 8.998738 8.775493 1.806111 1.779086 0.000000 6.939081 2.133535 2.416751 3.889473 3.846905 8.244665 5.977354 7.118524 2.645819 2.692538 4.789585 4.756403 7.000327 3.428270 1.100572 2.691594 3.516263 6.149054 8.608098 9.449030 3.667560 4.240395 3.839282 0.000000 7.249561 2.127231 3.779259 4.442916 5.272239 9.503918 7.315902 8.036530 3.371742 3.985633 5.648725 5.997679 8.181972 2.753815 1.104576 3.401388 5.040692 6.890246 10.045361 10.587608 2.446302 3.692034 3.292073 1.793540 0.000000 6.442686 2.146519 3.976840 3.800102 4.746879 8.500703 6.458831 7.082455 2.984294 3.718821 4.871986 5.239150 7.230284 2.749029 1.110996 4.250989 5.154850 6.014922 9.072706 9.531591 2.954918 3.787968 2.693466 1.792724 1.796868 0.000000 8.284191 3.655191 2.127816 5.241752 4.456167 9.161226 6.812414 8.260345 3.936944 3.359320 5.970654 5.675874 7.979026 4.917776 3.360616 1.105031 2.765750 7.374028 9.338427 10.459696 4.960401 5.332155 5.758175 2.718584 3.332321 4.381921 0.000000 7.591359 3.886741 2.134127 4.824574 3.959006 8.363928 6.123739 7.472953 3.751886 3.067844 5.354164 5.056300 7.211200 5.037206 4.253263 1.109928 2.736834 6.654284 8.586169 9.610558 5.278710 5.080099 5.969526 3.793010 4.410017 5.310632 1.794662 0.000000 6.753926 2.273179 2.129636 3.841594 3.933853 8.400565 6.137946 7.124677 2.657209 2.653869 4.762857 4.853876 7.109962 3.370977 2.660937 1.099724 3.429330 6.089127 8.843655 9.563914 3.526003 3.608388 4.325670 2.548455 2.748941 3.753317 1.797766 1.794767 0.000000 8.709790 4.969768 2.104382 5.774641 3.759732 8.175641 5.900235 7.908949 4.611443 3.350143 5.995028 5.138243 7.232129 6.429263 4.668090 2.608620 1.104382 7.362036 7.992496 9.600280 6.781082 6.813830 7.052871 3.663793 5.080417 5.417643 2.433525 2.879044 3.650773 0.000000 7.669131 4.821742 2.122109 4.962695 2.471863 6.553991 4.333682 6.503526 4.052320 2.639215 4.860834 3.766769 5.689625 6.265274 4.699192 3.410823 1.099370 6.134512 6.322213 7.997618 6.871784 6.612714 6.671433 3.744030 5.448970 5.207399 3.671950 3.784343 4.233885 1.808632 0.000000 7.811341 5.094443 2.151369 5.205153 2.847884 6.874418 4.704814 6.744573 4.320439 2.899225 5.110301 4.111198 5.998668 6.473107 5.297064 2.907406 1.108425 6.348501 6.687533 8.278410 7.028907 6.589590 7.105067 4.467858 5.878306 6.066030 3.355108 2.728039 3.858201 1.805070 1.778001 0.000000 7.030653 9.067452 7.834565 7.140957 5.648385 2.125526 3.547495 4.356584 7.661764 6.971112 5.797641 4.886611 3.204094 9.828528 9.805858 9.051899 7.493921 5.465898 1.107970 2.790081 10.883005 9.566192 9.815328 9.400924 10.826449 9.964795 9.887796 8.985083 9.408371 8.497048 6.918903 7.054373 0.000000 6.524284 7.687279 6.329513 5.977762 4.160708 2.097943 2.265178 3.923801 6.309969 5.508434 4.726415 3.574811 2.533814 8.584568 8.265051 7.651509 5.960412 4.763069 1.099173 3.422176 9.609395 8.480225 8.573018 7.785719 9.301410 8.397754 8.411220 7.723082 8.053954 6.950051 5.275820 5.684726 1.802189 0.000000 7.025765 8.962965 7.937986 7.087519 5.699381 2.124539 3.560404 4.364685 7.612056 7.007178 5.786182 4.895835 3.210751 9.714386 9.526851 9.291876 7.641493 5.463386 1.107702 2.788683 10.778202 9.611599 9.530219 9.129162 10.604325 9.495449 10.048096 9.434855 9.614502 8.615428 6.875289 7.449397 1.796361 1.803652 0.000000 5.859331 9.372880 8.941712 7.113924 6.655274 2.125678 4.353229 3.537006 8.028630 7.802775 5.767772 5.482877 3.214530 9.759079 10.341226 10.033050 9.002368 4.832876 2.793539 1.108057 10.852909 9.323123 9.598060 10.208294 11.350959 10.400707 10.996482 10.007987 10.114960 10.086982 8.540664 8.638907 2.621695 3.774182 3.178797 0.000000 5.865648 9.279313 9.035759 7.068596 6.701616 2.124553 4.365918 3.556232 7.988026 7.839432 5.763919 5.495514 3.225565 9.653329 10.083594 10.254222 9.126587 4.839743 2.786105 1.107790 10.757038 9.379448 9.316101 9.963718 11.146093 9.958824 11.144533 10.417358 10.312540 10.187645 8.505506 8.964727 3.169179 3.769289 2.612097 1.795941 0.000000 4.304095 8.266132 8.366852 5.940011 6.106088 2.101982 3.924063 2.260855 7.015584 7.084564 4.681758 4.774164 2.565756 8.470456 9.262103 9.422653 8.692060 3.515541 3.425210 1.098532 9.568485 8.050440 8.181767 9.282231 10.265578 9.214652 10.396616 9.541249 9.339431 9.788402 8.253328 8.504419 3.775355 4.197819 3.770564 1.799811 1.800400 0.000000 0.4663217 0.1999491 0.1458442 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= 234 234 234 234 234 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 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= 12880 NPrTT= 64734 LenC2= 11144 LenP2D= 35045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1309.83901312749 -1309.94192362325 -0.102910495757 -1310.03013199516 -0.088208371911 -1309.23424180810 0.795890187058 -1310.06340869285 -0.829166884750 -1310.14148885363 -0.078080160779 -1310.15139814849 -0.009909294856 -1310.15256849845 -0.001170349964 -1310.15278856711 -0.000220068658 -1310.15282928855 -0.000040721437 -1310.15296533553 -0.000136046984 -1310.15296450045 0.000000835079 -1310.15296585096 -0.000001350507 -1310.15296592888 -0.000000077925 -1310.15296601070 -0.000000081816 -1310.15296601545 -0.000000004744 -1310.15296601560 -0.000000000151 -1310.15296601556 0.000000000033 -1310.15296601559 -0.000000000029 -1310.15296602 19 1.304971725714e+03 -6.496689788719e+03 2.169669735654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98508669e-01 -9.48915331e-01 4.43397843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004441946 0.044551726 0.002035320 -0.012062344 0.016732364 0.001211242 0.016710561 -0.010402486 -0.001819185 -0.008186129 0.002764196 0.000224077 -0.001146000 0.001546474 0.000325975 -0.004289342 -0.001191863 0.013007962 -0.006112105 0.001983655 -0.000069740 -0.008490134 -0.014340983 -0.000742521 0.018891352 -0.019692277 -0.001467311 -0.018631537 0.005361527 0.001750331 0.003539045 -0.000042761 -0.000853613 -0.001907074 0.001305005 0.001536800 0.016687245 0.007639683 -0.008183366 0.004351763 -0.006352274 -0.001140558 0.004273733 -0.006346658 0.000295177 0.006755928 0.008108546 0.000385400 -0.013669121 0.000949369 0.002092179 -0.007993607 -0.040423285 -0.000416318 0.008572514 -0.003684303 -0.011305543 0.002142540 0.008851524 -0.009801697 0.003212508 0.000680619 -0.000278909 0.000020166 -0.001608329 0.001579074 -0.004644495 0.003883845 -0.002008873 -0.000122178 -0.001506713 -0.001619915 0.003218168 0.000657022 0.000051348 -0.004316342 0.003727600 0.002626399 0.000698319 -0.001440395 0.003481894 -0.004000315 -0.003953753 0.000172038 0.000564600 -0.001377955 -0.003947131 0.004102798 0.003287150 -0.000160847 0.000362470 0.000371983 0.001310048 0.001101840 0.001295150 -0.002824465 -0.000770631 0.000720931 0.004160762 -0.002571654 0.006523747 0.003514553 -0.002749046 0.002274845 0.000329506 -0.000171008 -0.001385251 0.003967021 -0.000169667 -0.003169974 0.000034309 0.002355230 -0.006297700 0.002548579 0.044551726 0.008307500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.17745450713 -1310.17748557587 -0.000031068741 -1310.17748236999 0.000003205874 -1310.17748592184 -0.000003551845 -1310.17748600996 -0.000000088121 -1310.17748602419 -0.000000014230 -1310.17748602544 -0.000000001250 -1310.17748602564 -0.000000000202 -1310.17748602569 -0.000000000049 -1310.17748602568 0.000000000010 -1310.17748603 10 1.304915209574e+03 -6.490582652097e+03 2.166574011397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687119 -14.041000 -14.030839 -14.029419 -14.003409 -14.003353 -13.995333 -13.984835 -10.000787 -9.992636 -9.990759 -9.981920 -9.972762 -9.945057 -9.933285 -9.931718 -9.923608 -9.918958 -9.917139 -9.915520 -9.165936 -6.991650 -6.978645 -6.977150 -0.932353 -0.914673 -0.880374 -0.864194 -0.849076 -0.829464 -0.798455 -0.751513 -0.705451 -0.666784 -0.659187 -0.654332 -0.649830 -0.638170 -0.609776 -0.571663 -0.549356 -0.547653 -0.496774 -0.493970 -0.487371 -0.462238 -0.453275 -0.439023 -0.424339 -0.421968 -0.418975 -0.406048 -0.403610 -0.399750 -0.391140 -0.376249 -0.364121 -0.360473 -0.359302 -0.354533 -0.351080 -0.350653 -0.349998 -0.340831 -0.337075 -0.332443 -0.321100 -0.284383 -0.280546 -0.261382 -0.255429 -0.240588 -0.236513 -0.217912 -0.209159 -0.194849 -0.185199 -0.165784 -0.089372 -0.046526 -0.026289 -0.004317 0.028277 0.068467 0.073027 0.086304 0.089332 0.090337 0.098020 0.103194 0.103655 0.108856 0.121120 0.127593 0.139003 0.140691 0.142810 0.147122 0.157758 0.164877 0.171937 0.175632 0.175860 0.178508 0.179347 0.184309 0.188935 0.197609 0.198572 0.206258 0.211258 0.214596 0.219419 0.220612 0.233294 0.234608 0.241292 0.246733 0.252055 0.264668 0.270818 0.274306 0.282569 0.286451 0.288635 0.292061 0.297380 0.300845 0.314857 0.321478 0.323541 0.330184 0.338345 0.342164 0.349098 0.351161 0.367472 0.369347 0.374689 0.391255 0.398348 0.406770 0.417061 0.421907 0.426342 0.433877 0.444976 0.451664 0.480224 0.482175 0.504953 0.506230 0.512755 0.516908 0.546160 0.551367 0.561477 0.573630 0.588566 0.601105 0.628350 0.634535 0.660900 0.670317 0.676525 0.685964 0.691245 0.719700 0.720868 0.736372 0.746181 0.755632 0.757781 0.766827 0.781078 0.790287 0.816930 0.833701 0.853462 0.860058 0.865892 0.884250 0.903912 0.918720 0.935715 0.941103 0.954972 0.971462 0.993291 1.022670 1.026882 1.039092 1.044879 1.048716 1.073909 1.083346 1.100988 1.111226 1.114715 1.118711 1.131595 1.136922 1.141619 1.146891 1.151659 1.163191 1.195428 1.208333 1.228596 1.240631 1.264132 1.308185 1.334571 1.371380 1.418518 1.452720 1.489974 1.510426 1.531836 1.626307 5.895304 5.924629 5.933431 8.871427 22.344509 22.421530 22.470363 22.534252 22.547056 22.553280 22.568849 22.574906 22.581581 22.604183 22.636072 22.683803 31.490242 31.513677 31.526233 31.551966 31.561476 31.579548 31.619840 217.776945 137.016846 22.047192 22.047641 22.046984 22.044653 22.044845 22.044494 22.044909 15.957742 15.955386 15.956412 15.955922 15.954921 15.953096 15.957156 15.957307 15.957401 15.957468 15.957211 15.957175 21.398408 20.479270 20.496920 20.498584 1.791701 1.821358 1.918376 1.841410 1.966213 2.020509 2.119660 2.644488 1.997795 1.443862 1.565900 1.597031 1.561334 1.634936 1.707192 1.841071 1.673783 1.874543 1.597380 1.521513 1.531701 1.461481 1.515557 1.280016 1.109912 1.129085 1.296838 1.398624 1.405003 1.654206 1.095326 1.998793 1.176292 1.122519 1.128341 1.137543 1.133474 1.223839 1.206503 1.188638 1.179573 1.180715 1.420701 1.643986 1.365141 2.006888 2.277257 2.101238 2.013167 1.878207 1.812703 1.784236 1.987474 1.784635 1.901958 1.852800 1.909906 2.857200 2.124355 1.299927 1.355432 1.530259 1.414603 1.436802 1.268720 1.240851 1.310308 1.335363 2.076927 1.462923 1.176730 1.113233 1.284941 1.245209 1.415301 1.376117 1.419175 1.423053 1.053534 1.307448 1.362794 0.918145 1.464206 1.602714 1.466075 1.483214 1.763545 1.543054 1.833791 1.832788 1.584414 1.430830 1.404442 1.864768 1.518816 1.675989 1.605254 1.821178 1.580029 1.387386 1.422308 1.222178 1.609869 2.118224 1.365069 2.195872 1.544999 1.623417 1.916725 2.150400 2.299784 2.279880 1.923668 2.106330 2.258107 2.599721 1.737167 2.357671 2.401425 2.030006 1.820945 2.185354 2.631672 2.732235 3.017580 1.699940 2.671618 2.127103 2.104094 2.052848 2.238278 2.893937 2.449376 2.426812 3.281612 2.328615 2.471037 2.249699 2.231043 2.550853 2.442092 2.555746 2.730569 2.625828 2.331048 2.328654 2.336209 2.429845 2.443889 2.361332 2.305628 2.465189 2.558997 2.534308 2.888732 2.800143 2.749314 2.922470 2.788862 2.890356 3.029553 2.669462 2.782909 2.811081 2.541187 2.823917 2.570166 2.639665 2.703570 2.653861 2.703192 2.599549 2.734260 2.716502 2.554213 2.583168 2.661291 2.659922 2.712692 2.789382 2.834861 2.834263 2.722995 2.664677 3.173841 2.703730 2.765452 2.855807 2.758949 3.990867 4.012224 4.062749 4.283425 4.257092 4.297748 4.460376 16.518796 16.517901 16.577979 34.876923 57.406525 57.416618 57.399082 57.391213 57.392305 57.391826 57.399382 57.395684 57.395760 57.398288 57.388632 57.389626 80.070931 80.069503 80.069923 80.071733 80.070606 80.070402 80.068859 561.976588 1.304915209573D+03 PT8462.400S Thu Jan 4 21:29:14 2018 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 Cl N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.057329 -0.230171 -0.115939 0.118238 -0.013377 -0.111977 -0.047672 0.005117 0.008600 0.126781 0.103778 -0.071117 0.035861 -0.641930 -0.640980 -0.590194 -0.612109 -0.396044 -0.621726 -0.621134 0.222632 0.225647 0.240658 0.225445 0.222359 0.240756 0.250815 0.205472 0.251836 0.204241 0.253773 0.260490 0.229537 0.283611 0.216017 0.228969 0.217209 0.279200 0.00000 -14.00335 -13.99533 -13.98483 -10.00079 -9.99264 -9.99076 -9.98192 -9.97276 -9.94506 -9.93328 -9.93172 -9.92361 -9.91896 -9.91714 -9.91552 -9.16594 -6.99165 -6.97864 -6.97715 -0.93235 -0.91467 -0.88037 -0.86419 -0.84908 -0.82946 -0.79845 -0.75151 -0.70545 -0.66678 -0.65919 -0.65433 -0.64983 -0.63817 -0.60978 -0.57166 -0.54936 -0.54765 -0.49677 -0.49397 -0.48737 -0.46224 -0.45327 -0.43902 -0.42434 -0.42197 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74385 1.22400 0.97497 1.00963 1.09453 0.90751 1.80369 1.78530 1.79817 0.22711 0.22893 0.22812 0.93679 0.69781 0.85974 0.96172 0.64138 0.90052 1.15922 0.83103 0.81596 0.75313 1.02411 1.00284 1.03009 0.18581 0.16771 0.21649 1.15920 0.83105 0.81652 0.73652 0.97799 0.96663 1.11891 0.09564 0.11893 0.34322 1.15967 0.83033 0.87911 0.75758 0.91775 1.13148 0.89838 -0.10748 0.26697 0.24987 1.15966 0.83033 0.87701 0.76552 0.91810 1.12946 0.90393 -0.16108 0.28887 0.30379 1.15912 0.83121 0.81619 0.69018 0.94665 0.99651 1.14675 0.06646 0.11824 0.35348 1.15965 0.83038 0.87839 0.73022 0.91145 1.10027 0.94724 -0.09195 0.29207 0.29603 1.15962 0.83044 0.87660 0.71239 1.07768 0.96025 0.92941 0.12903 0.05328 0.26417 1.17433 0.81414 0.76647 0.30360 0.84860 0.88218 0.83588 -0.10309 0.17155 0.18163 1.17439 0.81409 0.77168 0.29987 0.86648 0.88400 0.79964 -0.10146 0.13588 0.20846 1.17421 0.81411 0.75623 0.32086 0.87513 0.89151 0.86730 -0.06910 0.07809 0.17773 1.17435 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0.20245 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 Cl N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.023758 -0.186383 -0.164617 0.016343 -0.015584 -0.124781 -0.053758 0.007143 0.124727 0.146970 0.113921 -0.086647 0.066291 -0.617180 -0.649519 -0.655532 -0.612383 -0.372577 -0.629121 -0.627399 0.204983 0.259930 0.235086 0.268241 0.224696 0.229000 0.223216 0.231413 0.287207 0.205890 0.267724 0.238653 0.218770 0.298706 0.218463 0.219410 0.219004 0.293450 0.00000 1.41508648e+00 -9.86504451e-01 -6.36089622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5968 -2.5074 -1.6168 4.6731 -89.2775 -127.3229 -127.0440 4.0933 -1.0897 -4.9281 25.2707 -12.7748 -12.4959 4.0933 -1.0897 -4.9281 -32.2433 -62.7866 -86.2761 28.1009 -46.0409 -38.9905 -0.1613 -18.2315 -38.5729 4.9631 -5698.8518 -2460.3701 -659.0561 104.4790 286.2434 -1.4106 -334.8447 348.1240 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-0.000005136 0.000016539 0.000017896 0.000009915 -0.000014102 0.000000062 -0.000013084 0.000003805 -0.000014191 -0.000008015 0.000018549 0.000005791 -0.000015636 0.000005867 0.000008727 -0.000043521 0.000052625 0.000055770 -0.000003001 -0.000025651 0.000028053 -0.000019353 0.000002364 0.000010275 -0.000042260 0.000015532 0.000005806 -0.000009882 -0.000013392 0.000005835 0.000000955 -0.000008023 -0.000012472 -0.000033822 0.000002144 0.000018692 0.000002661 -0.000000974 0.000027850 0.000002404 0.000004613 0.000004308 -0.000013451 -0.000001609 -0.000016150 -0.000010523 0.000004402 0.000002415 -0.000012238 0.000012031 -0.000034477 -0.000015855 277.62829999999985 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000230060 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18ClN7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.62829999999985 0 1 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4261.inp" -scrdir="/scratch/" chk=000230060-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 000230060 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000071 0.068702 0.020228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.9159902738 244 564 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 277.62829999999985 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227058 0.000000 6.721570 3.027982 0.000000 3.118355 2.357161 3.722370 0.000000 5.245818 3.747545 2.337455 2.842704 0.000000 5.059017 7.635392 7.056873 5.510791 4.726014 0.000000 4.616179 5.544026 4.699759 3.717979 2.365435 2.362425 0.000000 2.703941 6.014119 6.291530 3.686892 4.154874 2.362336 2.447939 0.000000 4.459473 1.409438 2.535048 1.344986 2.460702 6.267790 4.149280 4.768318 0.000000 5.380385 2.541924 1.397051 2.443312 1.352318 5.926618 3.599076 4.955678 1.483804 0.000000 2.813711 3.617536 4.127829 1.374564 2.437291 4.143560 2.474152 2.428552 2.341564 2.742887 0.000000 4.130216 4.183432 3.606904 2.465926 1.378891 3.594521 1.369498 2.780353 2.783084 2.357129 1.453502 0.000000 4.010579 6.273824 5.898527 4.131987 3.589034 1.381364 1.363693 1.398169 4.912616 4.683679 2.763188 2.327678 0.000000 4.829568 1.478310 4.467910 2.703236 4.914443 8.199446 6.352618 6.266906 2.455290 3.848183 4.075691 5.030029 6.825479 0.000000 6.468032 1.482193 3.155745 3.572367 4.322284 8.459850 6.288014 7.055761 2.488995 3.110198 4.696166 4.993011 7.153808 2.479993 0.000000 7.303214 3.055823 1.479315 4.329761 3.634858 8.261923 5.943107 7.280043 3.095103 2.514126 5.010103 4.773854 7.053038 4.332102 3.201368 0.000000 7.728908 4.480615 1.478503 4.898174 2.687828 7.100123 4.814855 6.822908 3.854445 2.458384 4.980080 4.061433 6.139779 5.930764 4.440233 2.484210 0.000000 1.831781 4.829384 5.539221 2.473981 3.687943 3.560103 2.784714 1.321844 3.679587 4.161937 1.427760 2.423512 2.323539 4.972960 5.959107 6.387936 6.317438 0.000000 6.429198 8.324500 7.237310 6.413433 4.982060 1.468803 2.791525 3.730062 6.936977 6.302918 5.082101 4.160925 2.479128 9.085062 8.995003 8.526057 6.977390 4.801253 0.000000 5.191036 8.645420 8.377427 6.388434 6.057529 1.468288 3.727116 2.783806 7.326344 7.177397 5.053135 4.821842 2.494187 9.017160 9.553983 9.521434 8.515171 4.105208 2.504688 0.000000 5.836160 2.104913 4.975366 3.785584 5.799346 9.290390 7.393696 7.366877 3.359571 4.618403 5.159984 6.051439 7.914297 1.104543 2.637276 4.560840 6.441449 6.068907 10.146796 10.119938 0.000000 4.233231 2.121864 4.772672 2.545521 4.985159 7.931380 6.218286 5.879934 2.651366 4.038824 3.833158 4.936782 6.562375 1.100057 3.416473 4.585479 6.220110 4.564970 8.905579 8.660029 1.804661 0.000000 4.504836 2.157313 5.099473 2.797473 5.208184 8.048437 6.367125 6.063828 2.870152 4.308926 4.075092 5.128498 6.710700 1.109461 2.869282 5.199958 6.504614 4.794877 8.998738 8.775494 1.806111 1.779087 0.000000 6.939081 2.133534 2.416751 3.889473 3.846905 8.244666 5.977354 7.118525 2.645819 2.692539 4.789585 4.756403 7.000328 3.428269 1.100572 2.691594 3.516263 6.149054 8.608098 9.449030 3.667560 4.240395 3.839282 0.000000 7.249560 2.127230 3.779259 4.442916 5.272238 9.503918 7.315902 8.036529 3.371741 3.985634 5.648725 5.997679 8.181971 2.753814 1.104576 3.401388 5.040692 6.890246 10.045361 10.587608 2.446302 3.692034 3.292072 1.793540 0.000000 6.442686 2.146518 3.976840 3.800102 4.746879 8.500703 6.458831 7.082456 2.984294 3.718822 4.871986 5.239150 7.230284 2.749028 1.110996 4.250989 5.154850 6.014922 9.072707 9.531591 2.954918 3.787968 2.693466 1.792725 1.796868 0.000000 8.284192 3.655191 2.127817 5.241752 4.456167 9.161227 6.812414 8.260345 3.936944 3.359321 5.970654 5.675874 7.979027 4.917775 3.360616 1.105031 2.765751 7.374029 9.338427 10.459696 4.960401 5.332155 5.758176 2.718584 3.332322 4.381921 0.000000 7.591359 3.886741 2.134128 4.824574 3.959006 8.363929 6.123739 7.472953 3.751886 3.067844 5.354164 5.056301 7.211200 5.037206 4.253264 1.109928 2.736835 6.654284 8.586169 9.610558 5.278710 5.080099 5.969526 3.793010 4.410017 5.310632 1.794662 0.000000 6.753925 2.273179 2.129636 3.841594 3.933852 8.400565 6.137945 7.124677 2.657209 2.653869 4.762857 4.853876 7.109961 3.370976 2.660936 1.099724 3.429330 6.089127 8.843654 9.563913 3.526003 3.608388 4.325670 2.548454 2.748940 3.753316 1.797766 1.794767 0.000000 8.709791 4.969768 2.104383 5.774642 3.759732 8.175641 5.900235 7.908949 4.611443 3.350143 5.995028 5.138244 7.232130 6.429263 4.668090 2.608621 1.104383 7.362037 7.992497 9.600280 6.781082 6.813831 7.052871 3.663794 5.080418 5.417644 2.433525 2.879044 3.650773 0.000000 7.669131 4.821743 2.122109 4.962695 2.471863 6.553992 4.333682 6.503526 4.052321 2.639215 4.860834 3.766769 5.689625 6.265274 4.699192 3.410824 1.099370 6.134512 6.322213 7.997617 6.871785 6.612714 6.671434 3.744030 5.448971 5.207400 3.671951 3.784344 4.233885 1.808633 0.000000 7.811341 5.094443 2.151369 5.205153 2.847884 6.874419 4.704814 6.744573 4.320439 2.899224 5.110301 4.111198 5.998668 6.473106 5.297064 2.907407 1.108425 6.348502 6.687533 8.278410 7.028908 6.589590 7.105067 4.467858 5.878306 6.066031 3.355108 2.728039 3.858200 1.805071 1.778000 0.000000 7.030652 9.067453 7.834565 7.140956 5.648385 2.125525 3.547495 4.356583 7.661764 6.971112 5.797641 4.886611 3.204094 9.828527 9.805857 9.051900 7.493921 5.465898 1.107970 2.790080 10.883006 9.566192 9.815328 9.400925 10.826449 9.964795 9.887797 8.985083 9.408371 8.497049 6.918902 7.054374 0.000000 6.524284 7.687279 6.329512 5.977761 4.160708 2.097944 2.265178 3.923800 6.309969 5.508433 4.726415 3.574810 2.533815 8.584568 8.265051 7.651509 5.960411 4.763069 1.099174 3.422176 9.609396 8.480225 8.573019 7.785719 9.301410 8.397754 8.411220 7.723082 8.053953 6.950051 5.275820 5.684726 1.802189 0.000000 7.025765 8.962966 7.937986 7.087519 5.699382 2.124539 3.560405 4.364684 7.612056 7.007178 5.786182 4.895835 3.210752 9.714387 9.526851 9.291877 7.641493 5.463386 1.107703 2.788684 10.778203 9.611599 9.530220 9.129163 10.604325 9.495450 10.048097 9.434856 9.614502 8.615429 6.875289 7.449397 1.796361 1.803653 0.000000 5.859331 9.372881 8.941712 7.113924 6.655275 2.125678 4.353229 3.537006 8.028630 7.802775 5.767772 5.482877 3.214530 9.759079 10.341226 10.033051 9.002368 4.832877 2.793538 1.108057 10.852910 9.323123 9.598061 10.208295 11.350959 10.400708 10.996483 10.007988 10.114960 10.086983 8.540664 8.638907 2.621694 3.774183 3.178797 0.000000 5.865647 9.279313 9.035758 7.068595 6.701616 2.124553 4.365918 3.556232 7.988027 7.839432 5.763919 5.495514 3.225566 9.653329 10.083594 10.254223 9.126587 4.839743 2.786105 1.107791 10.757038 9.379448 9.316102 9.963718 11.146093 9.958824 11.144533 10.417358 10.312539 10.187645 8.505506 8.964727 3.169180 3.769290 2.612097 1.795941 0.000000 4.304095 8.266133 8.366852 5.940011 6.106089 2.101981 3.924063 2.260855 7.015584 7.084564 4.681758 4.774164 2.565756 8.470456 9.262103 9.422653 8.692059 3.515541 3.425209 1.098532 9.568486 8.050440 8.181768 9.282232 10.265578 9.214652 10.396617 9.541250 9.339431 9.788403 8.253328 8.504419 3.775354 4.197819 3.770564 1.799811 1.800400 0.000000 C12H18ClN7 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 0 277.62829999999985 AuxInfo=1/0/N:14,15,16,17,19,20,11,18,12,9,10,13,1,4,8,5,7,2,3,6/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:38ClNNN2N2NN2N2C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s4;s3s5s9;s4;s5s7s11;s6s7s8;s2;s2;s3;s3;s1s8s11;s6;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4663218 0.1999491 0.1458442 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= 12880 NPrTT= 64734 LenC2= 11144 LenP2D= 35045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1309.87117441847 -1309.96326081487 -0.092086396396 -1310.02683632244 -0.063575507570 -1309.52112964425 0.505706678190 -1310.13284909407 -0.611719449817 -1310.17232546081 -0.039476366743 -1310.17681175068 -0.004486289865 -1310.17734618392 -0.000534433244 -1310.17741326816 -0.000067084244 -1310.17743133971 -0.000018071546 -1310.17746425363 -0.000032913918 -1310.17746466849 -0.000000414858 -1310.17746457347 0.000000095014 -1310.17746502095 -0.000000447473 -1310.17746506426 -0.000000043317 -1310.17746506523 -0.000000000963 -1310.17746506565 -0.000000000424 -1310.17746506573 -0.000000000084 -1310.17746506572 0.000000000014 -1310.17746507 19 1.304915322105e+03 -6.490583057038e+03 2.166574279593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085224. 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= 29890 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= 1.29D-14 1.00D-09 XBig12= 1.60D+03 3.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.91D+02 2.83D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D+00 1.21D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.51D-04 3.96D-03. 74 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.31D-07 2.71D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.40D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.69D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.627 -1.608 219.629 1.212 -0.014 109.738 796.620 32.757 430.117 1.513 -11.482 175.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3182.200S Thu Jan 4 21:42:47 2018 -100.68711 -14.04100 -14.03083 -14.02941 -14.00342 -14.00335 -13.99532 -13.98483 -10.00079 -9.99264 -9.99075 -9.98191 -9.97276 -9.94506 -9.93328 -9.93172 -9.92361 -9.91895 -9.91714 -9.91552 -9.16593 -6.99164 -6.97864 -6.97715 -0.93235 -0.91467 -0.88037 -0.86419 -0.84908 -0.82946 -0.79845 -0.75151 -0.70545 -0.66679 -0.65919 -0.65433 -0.64983 -0.63817 -0.60978 -0.57166 -0.54935 -0.54765 -0.49677 -0.49397 -0.48737 -0.46224 -0.45327 -0.43902 -0.42434 -0.42197 -0.41897 -0.40605 -0.40361 -0.39975 -0.39114 -0.37625 -0.36412 -0.36047 -0.35930 -0.35453 -0.35108 -0.35066 -0.35000 -0.34083 -0.33708 -0.33244 -0.32110 -0.28438 -0.28055 -0.26138 -0.25542 -0.24059 -0.23650 -0.21791 -0.20916 -0.19485 -0.18520 -0.16578 -0.08937 -0.04652 -0.02628 -0.00432 0.02828 0.06846 0.07303 0.08631 0.08932 0.09033 0.09802 0.10319 0.10365 0.10885 0.12112 0.12760 0.13901 0.14070 0.14282 0.14716 0.15776 0.16485 0.17192 0.17562 0.17582 0.17850 0.17936 0.18419 0.18894 0.19761 0.19858 0.20626 0.21126 0.21456 0.21941 0.22061 0.23329 0.23462 0.24129 0.24676 0.25204 0.26471 0.27083 0.27431 0.28261 0.28639 0.28861 0.29203 0.29739 0.30082 0.31485 0.32145 0.32354 0.33024 0.33836 0.34218 0.34911 0.35117 0.36751 0.36936 0.37468 0.39123 0.39826 0.40674 0.41708 0.42186 0.42641 0.43386 0.44496 0.45167 0.48021 0.48218 0.50496 0.50627 0.51272 0.51695 0.54611 0.55138 0.56150 0.57365 0.58857 0.60113 0.62835 0.63456 0.66091 0.67034 0.67652 0.68597 0.69128 0.71970 0.72084 0.73639 0.74617 0.75565 0.75779 0.76687 0.78113 0.79030 0.81690 0.83373 0.85346 0.86006 0.86589 0.88424 0.90389 0.91872 0.93572 0.94108 0.95497 0.97146 0.99330 1.02268 1.02689 1.03910 1.04489 1.04873 1.07389 1.08334 1.10100 1.11122 1.11469 1.11872 1.13160 1.13693 1.14163 1.14691 1.15164 1.16318 1.19543 1.20834 1.22857 1.24063 1.26415 1.30816 1.33457 1.37132 1.41853 1.45272 1.48991 1.51044 1.53189 1.62632 5.89532 5.92465 5.93346 8.87144 22.34451 22.42154 22.47036 22.53425 22.54705 22.55328 22.56885 22.57490 22.58158 22.60418 22.63608 22.68380 31.49024 31.51368 31.52624 31.55196 31.56148 31.57955 31.61985 217.77695 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 Cl N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.023716 -0.186417 -0.164688 0.016137 -0.015738 -0.124592 -0.053442 0.007279 0.124924 0.147213 0.113986 -0.086598 0.065646 -0.617155 -0.649575 -0.655498 -0.612307 -0.372651 -0.629286 -0.627452 0.204957 0.259927 0.235070 0.268245 0.224705 0.229012 0.223204 0.231404 0.287213 0.205864 0.267708 0.238636 0.218802 0.298754 0.218501 0.219432 0.219025 0.293469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N N N N C C C C C C C C C C C C -0.023716 -0.186417 -0.164688 0.016137 -0.015738 -0.124592 -0.053442 0.007279 0.124924 0.147213 0.113986 -0.086598 0.065646 0.082798 0.072388 0.086324 0.099901 -0.372651 0.106771 0.104474 0.00000 -1.49689074e+00 -1.05413476e+00 1.70733669e-01 3.71627408e+02 -1.60782415e+00 2.19629100e+02 1.21184127e+00 -1.37426728e-02 1.09738458e+02 -5.3197 -3.2307 -0.0017 -0.0011 -0.0008 5.8230 29.5926 57.6982 78.2715 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 29.5302 57.6511 78.2691 88.6041 108.6154 115.4658 117.1950 128.1852 135.5527 144.4423 158.4662 164.8480 170.5339 182.5459 195.3120 224.2092 238.1370 247.5379 249.7442 278.6464 295.3963 312.4320 325.5859 343.8508 364.7615 399.9256 417.5594 434.9622 464.3063 484.7406 526.9687 545.4963 563.0438 600.7907 624.2622 673.7835 693.9008 700.2358 747.0020 784.2047 791.1468 803.2799 895.4977 918.6451 966.2850 1022.1630 1051.0891 1052.8858 1057.5347 1088.9732 1091.9062 1098.3211 1107.7184 1136.3981 1139.3443 1148.7629 1150.4168 1184.2520 1193.8630 1219.5553 1221.8763 1252.8178 1282.8169 1320.1319 1346.9649 1374.8962 1382.6677 1413.0315 1413.8455 1414.7084 1419.6236 1425.0101 1427.6812 1441.9545 1447.7164 1451.8718 1459.5798 1465.5639 1469.4988 1472.7866 1476.3185 1477.3057 1483.0099 1492.0348 1493.6826 1497.7581 1521.7938 1532.2185 1549.9328 1579.2132 2943.5147 2952.8876 2956.5719 2961.3190 2963.2100 2970.7383 3028.0693 3030.2509 3038.9173 3043.2001 3055.0236 3059.9250 3108.3927 3110.2393 3121.2445 3124.1552 3127.9296 3130.8002 4.6627 3.2341 2.7613 3.2131 1.6077 4.2322 2.3592 2.1228 1.2360 1.5407 3.5760 1.7723 2.6168 1.0943 2.0018 2.5255 2.2124 1.8879 2.3356 3.7029 3.8350 4.1869 5.9929 3.4619 3.1126 3.1697 4.4105 8.7145 3.2436 4.0301 8.1342 5.4293 6.3379 11.8660 9.7368 6.6927 8.4597 11.7342 11.0579 8.2044 11.1993 10.9942 4.8445 5.1278 3.0599 3.2884 1.4915 1.4816 1.3629 1.2456 1.2462 1.2138 2.4710 1.4786 1.4057 1.3654 4.0809 2.8824 3.3964 4.0770 3.6330 6.4731 6.2710 5.0376 6.7676 9.3339 4.5272 1.5534 1.1672 2.8666 1.4177 1.1692 1.1831 1.5607 1.0927 1.0986 1.2884 1.2749 1.0620 1.1092 1.0769 1.0702 1.0455 1.0460 1.0581 1.1659 1.6327 3.7399 3.9294 4.8957 1.0453 1.0419 1.0369 1.0419 1.0380 1.0406 1.1010 1.1014 1.0932 1.0895 1.0927 1.0951 1.0996 1.0993 1.0994 1.0966 1.0991 1.0957 0.0024 0.0063 0.0100 0.0149 0.0112 0.0332 0.0191 0.0206 0.0134 0.0189 0.0529 0.0284 0.0448 0.0215 0.0450 0.0748 0.0739 0.0682 0.0858 0.1694 0.1972 0.2408 0.3743 0.2412 0.2440 0.2987 0.4531 0.9714 0.4120 0.5579 1.3309 0.9519 1.1838 2.5235 2.2356 1.7902 2.3999 3.3899 3.6355 2.9727 4.1301 4.1797 2.2889 2.5496 1.6833 2.0243 0.9709 0.9677 0.8980 0.8703 0.8754 0.8627 1.7864 1.1250 1.0751 1.0616 3.1821 2.3817 2.8522 3.5726 3.1957 5.9860 6.0802 5.1726 7.2343 10.3957 5.0994 1.8274 1.3747 3.3802 1.6833 1.3989 1.4208 1.9120 1.3493 1.3644 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