Gaussian 09 GINC-KIMIK2068 CBGUSER 000226128 EM64L-G09RevD.01 9-Dec-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 192.1298999999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17746.inp" -scrdir="/scratch/" chk=000226128.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226128 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 5 23 10 4 10 26 30 31 6 8 9 7 10 16 11 12 17 18 19 20 21 22 13 24 14 25 15 27 15 28 29 1.4517 0.974 1.2237 1.4182 1.3906 1.0313 1.0313 1.0314 1.5528 1.5307 1.5273 1.5121 1.532 1.1306 1.4048 1.4018 1.0967 1.0949 1.0987 1.1003 1.0945 1.0958 1.397 1.0894 1.3972 1.0937 1.3985 1.0889 1.3982 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 3 30 1 1 1 6 6 8 5 5 5 7 7 10 6 6 11 5 5 5 17 17 18 5 5 5 20 20 21 2 2 3 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 10 26 26 30 31 31 6 8 9 8 9 9 7 10 16 10 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 6 6 13 24 24 14 25 25 15 27 27 15 28 28 14 29 29 111.4099 122.4241 113.7006 123.3032 108.9888 109.8426 105.1723 105.7288 108.0873 108.3485 110.9681 111.6435 111.7816 115.362 113.604 105.4041 108.8667 107.9755 104.8978 118.514 121.9889 119.4878 112.0249 112.1804 111.4333 106.8622 106.9787 107.0363 110.9619 112.1648 111.9235 107.0587 107.0983 107.3509 120.4651 122.254 117.2741 120.1393 120.2266 119.6298 120.1445 119.8878 119.9673 120.2123 119.7858 120.0015 120.2758 119.7374 119.9864 119.7385 120.1091 120.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 10 10 26 26 4 4 26 26 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 10 10 16 16 5 5 7 7 16 16 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 11 11 27 27 12 12 28 28 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 4 4 4 4 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 8 9 30 31 30 31 2 6 2 6 7 10 16 7 10 16 7 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 2 3 2 3 2 3 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 174.6769 55.7903 -65.5144 -70.8317 43.9038 117.5811 -127.6833 1.5186 -179.4121 172.295 -8.6357 65.3149 -61.388 -175.682 -177.7267 55.5704 -58.7236 -52.3048 -179.0076 66.6983 170.3863 -69.4258 50.5705 54.883 175.0709 -64.9328 -70.4615 49.7264 169.7227 -54.9568 64.731 -174.5331 61.075 -179.2371 -58.5012 -173.9544 -54.2666 66.4693 137.0359 -44.0759 -93.8944 84.9939 19.4656 -161.6461 -127.0031 53.9455 102.9579 -76.0935 -12.4075 168.5411 179.3396 0.0927 0.4228 -178.8241 -179.3592 0.8792 -0.4815 179.7569 -0.0913 -179.8673 179.1601 -0.6159 0.2094 179.988 179.9708 -0.2506 -0.1837 -179.9482 179.5918 -0.1727 0.125 179.8893 -179.6531 0.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7078 LenP2D= 23925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00263 0.00374 0.00579 0.00838 0.00998 0.01199 0.01497 0.01618 0.02061 0.02082 0.02095 0.02111 0.02113 0.02116 0.02120 0.02122 0.02898 0.03716 0.04318 0.04617 0.05298 0.05501 0.05530 0.05564 0.05610 0.05676 0.06987 0.07431 0.08052 0.14345 0.15637 0.15927 0.15961 0.15990 0.16000 0.16000 0.16001 0.16004 0.16005 0.16019 0.16030 0.16184 0.16262 0.16633 0.17240 0.17381 0.20014 0.21948 0.22010 0.22150 0.22360 0.23618 0.24723 0.26823 0.27890 0.28463 0.29777 0.30213 0.30890 0.32675 0.33801 0.33869 0.34078 0.34124 0.34245 0.34401 0.34451 0.34847 0.34945 0.34997 0.35173 0.36104 0.41557 0.41905 0.42134 0.42523 0.42606 0.44621 0.45340 0.45847 0.45913 0.46426 0.48453 0.50425 0.52707 0.84050 RFO step: Lambda=-5.11050246D-08. 1 2 3 0.00155684 0.00000129 0.00000000 0.00000102 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.83921 1.87037 2.40015 2.69613 2.61088 1.94408 1.94943 1.94949 2.95776 2.92164 2.91455 2.90142 2.93949 2.08968 2.68047 2.68412 2.08805 2.09136 2.08494 2.08267 2.09234 2.08830 2.67040 2.07237 2.66944 2.06628 2.67061 2.07090 2.67310 2.07163 2.07092 1.89707 2.13300 2.05737 2.08588 1.91607 1.91111 1.90712 1.87089 1.89368 1.89334 1.92875 1.93876 1.93633 2.02421 2.01676 1.82962 1.90358 1.86882 1.79882 2.07375 2.13904 2.06968 1.93591 1.92834 1.93899 1.87819 1.89012 1.89041 1.93250 1.92902 1.93511 1.89872 1.88897 1.87799 2.13889 2.11355 2.03034 2.11147 2.08327 2.08836 2.10252 2.08342 2.09716 2.09534 2.09105 2.09678 2.10333 2.08740 2.09244 2.08397 2.09926 2.09994 -3.09415 1.10585 -0.99925 -1.27784 0.81588 1.99077 -2.19870 0.00329 3.11462 3.01586 -0.15600 1.20286 -1.05691 -3.02374 -3.01982 1.00360 -0.96324 -0.86279 -3.12256 1.19379 3.13646 -1.06544 1.03316 1.08996 -3.11194 -1.01334 -1.06847 1.01281 3.11141 -0.96681 1.13842 -3.06380 1.08523 -3.09273 -1.01176 -3.04527 -0.94004 1.14093 2.22832 -0.95439 -1.74164 1.35883 0.19354 -2.98917 -2.41648 0.75491 1.54958 -1.56222 -0.43180 2.73958 3.11026 -0.01699 0.00813 -3.11911 -3.11245 0.04337 -0.01188 -3.13925 -0.00059 -3.13816 3.12661 -0.01096 0.00820 -3.13821 3.13546 -0.01095 -0.00330 -3.13997 3.13425 -0.00241 -0.00048 3.13618 -3.13724 -0.00058 0.00002 -0.00002 0.00005 -0.00008 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00009 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00010 0.00005 0.00007 -0.00006 -0.00010 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00008 0.00000 0.00000 -0.00004 -0.00013 0.00002 0.00005 -0.00009 0.00004 0.00008 -0.00004 0.00001 0.00000 -0.00012 -0.00019 -0.00001 0.00021 0.00007 0.00007 0.00004 -0.00004 0.00000 0.00000 -0.00004 -0.00010 0.00008 0.00001 0.00006 0.00002 -0.00007 -0.00004 0.00001 0.00011 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00105 0.00113 0.00106 0.00081 0.00080 0.00116 0.00115 0.00038 0.00000 0.00002 -0.00036 -0.00052 -0.00051 -0.00050 -0.00054 -0.00054 -0.00052 -0.00057 -0.00056 -0.00055 -0.00045 -0.00038 -0.00039 -0.00034 -0.00027 -0.00028 -0.00032 -0.00025 -0.00027 -0.00062 -0.00065 -0.00075 -0.00068 -0.00070 -0.00080 -0.00072 -0.00075 -0.00085 -0.00132 -0.00132 -0.00150 -0.00150 -0.00129 -0.00129 0.00040 0.00077 0.00054 0.00092 0.00034 0.00072 0.00011 0.00005 0.00010 0.00005 -0.00012 -0.00016 -0.00011 -0.00016 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00004 0.00009 0.00009 -0.00005 0.00003 -0.00005 0.00002 0.00004 -0.00004 0.00004 -0.00003 0.00001 -0.00004 -0.00002 -0.00018 0.00008 0.00001 -0.00003 -0.00003 -0.00005 0.00007 -0.00004 0.00003 0.00008 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00003 -0.00008 0.00009 0.00002 0.00003 0.00004 -0.00010 -0.00005 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0.00003 -0.00004 -0.00001 0.00006 0.00011 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00020 0.00002 -0.00004 0.00001 -0.00017 0.00000 0.00008 -0.00017 0.00013 0.00010 -0.00001 0.00006 -0.00010 -0.00017 -0.00020 -0.00004 0.00035 0.00010 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00004 0.00007 0.00001 -0.00003 0.00014 -0.00014 -0.00002 -0.00004 0.00013 -0.00008 0.00011 -0.00005 -0.00006 0.00001 -0.00009 0.00007 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00185 0.00188 0.00187 0.00232 0.00231 0.00249 0.00247 0.00005 -0.00026 -0.00012 -0.00043 -0.00047 -0.00063 -0.00048 -0.00042 -0.00057 -0.00042 -0.00052 -0.00067 -0.00052 0.00004 0.00006 -0.00001 0.00017 0.00019 0.00012 0.00017 0.00020 0.00012 -0.00058 -0.00063 -0.00083 -0.00069 -0.00074 -0.00094 -0.00074 -0.00079 -0.00099 -0.00198 -0.00166 -0.00208 -0.00176 -0.00189 -0.00158 0.00044 0.00074 0.00052 0.00083 0.00028 0.00058 0.00026 0.00032 -0.00004 0.00001 -0.00033 -0.00056 -0.00001 -0.00024 0.00009 0.00008 0.00003 0.00002 0.00002 -0.00001 0.00025 0.00023 -0.00008 -0.00008 -0.00007 -0.00007 0.00003 0.00003 0.00005 0.00005 2.83906 1.87033 2.40023 2.69600 2.61095 1.94411 1.94938 1.94948 2.95781 2.92175 2.91457 2.90139 2.93946 2.08966 2.68052 2.68413 2.08805 2.09136 2.08495 2.08266 2.09238 2.08831 2.67041 2.07238 2.66949 2.06628 2.67064 2.07091 2.67310 2.07164 2.07093 1.89727 2.13302 2.05733 2.08589 1.91589 1.91111 1.90720 1.87072 1.89381 1.89343 1.92874 1.93882 1.93623 2.02404 2.01656 1.82957 1.90393 1.86892 1.79880 2.07377 2.13904 2.06967 1.93592 1.92824 1.93903 1.87825 1.89014 1.89038 1.93264 1.92889 1.93509 1.89869 1.88910 1.87791 2.13900 2.11350 2.03028 2.11147 2.08318 2.08844 2.10253 2.08347 2.09710 2.09533 2.09109 2.09676 2.10332 2.08741 2.09245 2.08399 2.09923 2.09995 -3.09230 1.10773 -0.99738 -1.27551 0.81819 1.99325 -2.19623 0.00334 3.11436 3.01574 -0.15642 1.20239 -1.05753 -3.02422 -3.02024 1.00303 -0.96366 -0.86331 -3.12323 1.19327 3.13650 -1.06537 1.03315 1.09013 -3.11175 -1.01322 -1.06830 1.01301 3.11154 -0.96740 1.13779 -3.06463 1.08454 -3.09346 -1.01270 -3.04601 -0.94082 1.13994 2.22634 -0.95606 -1.74372 1.35707 0.19165 -2.99075 -2.41604 0.75564 1.55010 -1.56140 -0.43152 2.74017 3.11052 -0.01667 0.00808 -3.11910 -3.11277 0.04281 -0.01189 -3.13950 -0.00050 -3.13808 3.12664 -0.01094 0.00822 -3.13821 3.13571 -0.01072 -0.00338 -3.14005 3.13418 -0.00248 -0.00045 3.13621 -3.13719 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.007100 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 5 23 10 4 10 26 30 31 6 8 9 7 10 16 11 12 17 18 19 20 21 22 13 24 14 25 15 27 15 28 29 1.5024 0.9898 1.2701 1.4267 1.3816 1.0288 1.0316 1.0316 1.5652 1.5461 1.5423 1.5354 1.5555 1.1058 1.4184 1.4204 1.1049 1.1067 1.1033 1.1021 1.1072 1.1051 1.4131 1.0967 1.4126 1.0934 1.4132 1.0959 1.4145 1.0963 1.0959 -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 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 5 4 4 10 3 3 30 1 1 1 6 6 8 5 5 5 7 7 10 6 6 11 5 5 5 17 17 18 5 5 5 20 20 21 2 2 3 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 10 26 26 30 31 31 6 8 9 8 9 9 7 10 16 10 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 6 6 13 24 24 14 25 25 15 27 27 15 28 28 14 29 29 108.6941 122.2118 117.8785 119.5122 109.7826 109.4987 109.2698 107.1939 108.4997 108.4801 110.5092 111.0828 110.9435 115.9786 115.5517 104.8292 109.0672 107.0756 103.0649 118.8171 122.558 118.5842 110.9193 110.4857 111.0959 107.6123 108.2962 108.3128 110.7242 110.5248 110.8737 108.7889 108.2298 107.6009 122.5495 121.0974 116.3299 120.978 119.3624 119.6544 120.4655 119.3711 120.1584 120.0541 119.8086 120.1369 120.5122 119.5993 119.888 119.4029 120.2786 120.3179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 10 10 26 26 4 4 26 26 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 10 10 16 16 5 5 7 7 16 16 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 11 11 27 27 12 12 28 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 4 4 4 4 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 8 9 30 31 30 31 2 6 2 6 7 10 16 7 10 16 7 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 2 3 2 3 2 3 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -177.2815 63.3605 -57.2528 -73.2146 46.7465 114.0626 -125.9763 0.1883 178.4545 172.796 -8.9379 68.919 -60.5563 -173.2478 -173.0227 57.502 -55.1895 -49.434 -178.9093 68.3992 179.7061 -61.0451 59.196 62.4501 -178.3012 -58.0601 -61.2191 58.0297 178.2708 -55.3943 65.2265 -175.5429 62.1791 -177.2002 -57.9696 -174.4809 -53.8601 65.3704 127.6732 -54.6827 -99.7888 77.8553 11.089 -171.2669 -138.4539 43.2529 88.7844 -89.5088 -24.7402 156.9666 178.2045 -0.9733 0.4657 -178.712 -178.3301 2.4847 -0.6808 -179.8659 -0.034 -179.8034 179.1414 -0.628 0.4698 -179.8061 179.6485 -0.6274 -0.1892 -179.9069 179.5794 -0.1383 -0.0275 179.6901 -179.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110425 0.000000 2.694226 2.270827 0.000000 3.949593 2.775243 1.418233 0.000000 1.451679 3.570225 3.044964 4.386428 0.000000 2.395963 2.417782 2.496648 3.832405 1.552785 0.000000 2.992258 3.306529 3.129065 4.424133 2.590189 1.512113 0.000000 2.414536 3.686796 3.494229 4.559809 1.530652 2.540687 3.919871 0.000000 2.415732 4.844971 4.472333 5.855437 1.527261 2.548144 3.024662 2.531862 0.000000 2.932051 1.223722 1.390554 2.461680 2.581352 1.532035 2.476257 3.018344 3.927030 0.000000 4.373945 3.745259 4.203795 5.345983 3.760018 2.507611 1.404818 4.953105 3.943363 3.322804 0.000000 2.843937 4.300621 3.367276 4.603714 3.083977 2.549017 1.401830 4.552551 3.390737 3.282961 2.424332 0.000000 5.322564 4.963105 5.200020 6.257333 4.924280 3.799127 2.428140 6.236378 4.916732 4.531814 1.396989 2.796327 0.000000 4.160333 5.393885 4.552413 5.638472 4.430359 3.826240 2.425820 5.923702 4.485814 4.502935 2.795055 1.397229 2.418800 0.000000 5.239855 5.675542 5.349109 6.388710 5.199009 4.317704 2.806108 6.649607 5.146557 5.019698 2.423574 2.424230 1.398528 1.398154 0.000000 3.350461 2.487098 3.379314 4.578468 2.149920 1.130635 2.149431 2.716142 2.796104 2.125119 2.566388 3.431696 3.954187 4.561918 4.772874 0.000000 3.380662 3.647523 4.097115 5.108238 2.191947 2.770907 4.195404 1.096686 2.893750 3.290563 4.969544 5.089032 6.317922 6.411832 6.940440 2.477838 0.000000 2.771925 4.763318 4.348207 5.359203 2.192545 3.508310 4.763354 1.094946 2.735708 4.057732 5.841815 5.220040 7.065171 6.561209 7.377403 3.700803 1.760190 0.000000 2.614471 3.298147 2.950963 3.767398 2.186145 2.842714 4.266246 1.098738 3.486570 2.725692 5.344447 4.845206 6.635724 6.241527 7.020185 3.157993 1.764565 1.763823 0.000000 2.642490 5.230654 4.681777 6.094076 2.178438 2.814684 2.702846 3.489299 1.100317 4.237964 3.569739 2.752883 4.285032 3.633186 4.313864 3.222484 3.905879 3.742272 4.328204 0.000000 2.734982 5.701760 5.135693 6.461975 2.189038 3.514424 4.054244 2.766927 1.094543 4.759322 5.022811 4.222372 5.937082 5.277897 6.049069 3.781277 3.234162 2.517574 3.741253 1.765025 0.000000 3.383588 4.952257 5.065114 6.429589 2.186993 2.806945 3.316912 2.858633 1.095776 4.248125 3.890267 3.997994 4.911405 4.996082 5.390681 2.601139 2.793466 3.131459 3.891632 1.766466 1.764684 0.000000 0.974001 4.931392 3.462411 4.576214 2.021961 3.274122 3.909106 2.581720 2.658753 3.797664 5.273848 3.661803 6.190880 4.893986 6.036240 4.121022 3.633987 2.536166 2.812532 2.978903 2.569785 3.682910 0.000000 4.914661 3.517048 4.550783 5.614428 4.039700 2.703003 2.168239 4.975848 4.257292 3.417308 1.089421 3.414493 2.154823 3.884374 3.407662 2.307050 4.758280 5.918177 5.369368 4.112036 5.347444 3.958125 5.801607 0.000000 2.106163 4.513200 3.076129 4.293594 2.831549 2.768195 2.165503 4.230757 3.287706 3.351196 3.416805 1.093732 3.890056 2.162217 3.414409 3.813329 4.969837 4.760610 4.440144 2.761357 3.909775 4.132228 2.815765 4.320857 0.000000 2.008099 3.209328 1.031333 2.061769 2.823211 2.710350 3.187724 3.451134 4.149043 2.138260 4.455647 3.050800 5.349622 4.254279 5.271238 3.755150 4.266736 4.120358 3.022584 4.269892 4.679718 4.926230 2.692866 4.978317 2.452883 0.000000 6.359267 5.586932 6.111642 7.094314 5.849600 4.663007 3.413516 7.084539 5.775733 5.342256 2.156043 3.885192 1.088877 3.406448 2.159729 4.621597 7.042593 7.935708 7.499979 5.178171 6.803548 5.616166 7.229382 2.476524 4.978921 6.351709 0.000000 4.562279 6.258052 5.109842 6.101442 5.097929 4.702362 3.410593 6.589329 5.112718 5.298916 3.883895 2.155716 3.406381 1.088847 2.159206 5.529453 7.192042 7.123539 6.871077 4.197369 5.754867 5.747177 5.163693 4.973195 2.483654 4.649277 4.307110 0.000000 6.234120 6.685729 6.336044 7.299738 6.256532 5.405623 3.894079 7.722670 6.119291 6.068415 3.409358 3.410129 2.160123 2.160243 1.087971 5.836019 8.016146 8.424154 8.097506 5.218069 6.974319 6.348070 6.990868 4.304696 4.312145 6.233247 2.488772 2.488838 0.000000 4.650850 2.888457 2.006715 1.031338 5.020350 4.193972 4.527036 5.346866 6.424378 2.797160 5.242336 4.712775 6.014378 5.560653 6.159891 4.883690 5.802352 6.221607 4.634408 6.551572 7.135028 6.938182 5.371672 5.504812 4.583856 2.719824 6.766484 6.036719 6.996051 0.000000 4.421575 2.600907 2.016954 1.031367 4.633443 4.106933 4.948902 4.486550 6.149293 2.645322 5.792536 5.344881 6.827599 6.453622 7.122142 4.654637 4.891841 5.292733 3.571838 6.543630 6.730746 6.615871 4.990253 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13224 0.85959 0.93139 0.92168 1.29548 1.18649 0.99554 0.50309 0.44684 0.24232 1.13242 0.85927 0.96834 0.83299 1.07715 1.22705 1.11141 0.37322 0.39598 0.25786 1.15920 0.83112 0.82957 0.70447 1.12396 0.95290 1.00794 0.39743 0.18063 0.17507 1.15950 0.83091 0.85918 0.78341 0.94499 0.85794 1.21178 0.20042 0.15535 0.50317 1.17450 0.81396 0.74856 0.45463 0.90941 0.86078 0.73079 -0.01271 0.04705 -0.01371 1.17425 0.81388 0.71776 0.69837 0.88213 0.86225 0.91558 0.03473 0.09178 0.15034 1.17435 0.81385 0.75331 0.39740 0.88600 0.78692 0.93057 -0.14592 0.18533 -0.23985 1.17420 0.81421 0.72480 0.70391 0.87319 0.93392 0.92819 0.13985 0.22471 0.23975 1.17420 0.81422 0.72482 0.70043 0.92243 0.88626 0.92684 0.19541 0.15852 0.24316 1.17449 0.81390 0.78854 0.25011 0.78063 0.87242 0.85178 0.16160 0.11742 0.05877 1.17436 0.81401 0.75320 0.53571 0.92151 0.77505 0.93310 0.08792 0.24591 0.20010 1.17434 0.81395 0.75175 0.54455 0.93291 0.76388 0.93825 0.05866 0.21461 0.19601 1.17438 0.81411 0.75490 0.51496 0.92420 0.76644 0.93215 0.05452 0.22595 0.06918 1.17438 0.81407 0.75397 0.52223 0.92215 0.76579 0.93533 0.00587 0.24077 0.11611 1.17439 0.81413 0.75507 0.52490 0.93546 0.76998 0.91621 0.14552 0.23629 -0.02126 0.50135 0.26976 0.51167 0.25639 0.51471 0.27382 0.51064 0.23719 0.50909 0.22504 0.51505 0.27841 0.51221 0.26452 0.49104 0.15759 0.51919 0.23681 0.51103 0.19266 0.47519 0.15965 0.51970 0.25236 0.52009 0.25298 0.51988 0.24957 0.50155 0.20418 0.49968 0.20672 0.0987 2.9471 2.1879 3.6718 -84.5670 -86.9297 -90.3245 7.3492 4.8376 0.5872 2.7068 0.3440 -3.0508 7.3492 4.8376 0.5872 -20.1907 -7.0536 105.4711 13.2141 -1.4106 28.1865 -20.5040 20.6919 21.8949 11.0478 -2157.3574 -1123.2760 -700.9521 35.0036 -42.9966 -17.3240 -12.1476 23.9505 -97.4520 -598.3138 -492.3140 -328.6307 7.9697 -48.5109 42.9900 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 0 192.1298999999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294011 0.000000 2.718527 2.326008 0.000000 3.990909 2.828793 1.426732 0.000000 1.502443 3.715937 3.010854 4.392477 0.000000 2.469292 2.464471 2.496981 3.845253 1.565177 0.000000 3.119671 3.253070 3.276671 4.540130 2.629152 1.535367 0.000000 2.474218 3.924656 3.421438 4.557412 1.546067 2.556509 3.961659 0.000000 2.470845 4.956570 4.474127 5.884084 1.542311 2.562266 3.031618 2.544351 0.000000 3.038573 1.270107 1.381619 2.458848 2.640007 1.555509 2.517410 3.098190 3.983453 0.000000 4.487194 3.724942 4.438846 5.576640 3.754838 2.543390 1.418443 4.940611 3.845596 3.430009 0.000000 3.050150 4.184105 3.498049 4.663604 3.221439 2.592685 1.420373 4.694589 3.552366 3.276934 2.440763 0.000000 5.478236 4.899039 5.486368 6.531072 4.960443 3.855353 2.464199 6.261780 4.866094 4.638024 1.413117 2.825608 0.000000 4.374551 5.255693 4.755570 5.770488 4.565223 3.884017 2.459171 6.065901 4.631858 4.523920 2.815423 1.412608 2.441517 0.000000 5.437248 5.563665 5.623575 6.620576 5.295088 4.385353 2.850981 6.744293 5.201969 5.092350 2.448351 2.454677 1.413225 1.414541 0.000000 3.391889 2.504811 3.316147 4.535960 2.135078 1.105813 2.139452 2.680256 2.802745 2.102404 2.560151 3.455419 3.971181 4.596101 4.808614 0.000000 3.446711 4.007622 4.120070 5.216767 2.197987 2.830128 4.232852 1.104946 2.813893 3.466259 4.934329 5.213058 6.304006 6.521051 6.994201 2.494273 0.000000 2.735553 4.996313 4.208487 5.280989 2.193795 3.524369 4.803927 1.106700 2.782417 4.110520 5.833351 5.360370 7.094429 6.706990 7.476143 3.708061 1.784851 0.000000 2.728268 3.465581 2.834676 3.737270 2.198983 2.796399 4.279574 1.103305 3.510106 2.732902 5.314795 4.962701 6.650395 6.369708 7.105074 3.017360 1.789862 1.791471 0.000000 2.688082 5.292937 4.718794 6.138406 2.190057 2.831404 2.711391 3.505048 1.102100 4.285272 3.481354 2.921125 4.244317 3.791041 4.378716 3.243750 3.844161 3.772548 4.358087 0.000000 2.767654 5.838104 5.120023 6.480172 2.191374 3.528570 4.085188 2.749574 1.107218 4.817812 4.943241 4.429484 5.910140 5.481822 6.147176 3.778158 3.098507 2.526342 3.769315 1.796276 0.000000 3.442340 5.026268 5.039797 6.430578 2.194198 2.800862 3.285726 2.846404 1.105083 4.275804 3.724629 4.120283 4.792298 5.100396 5.393605 2.596472 2.669032 3.200974 3.856590 1.788247 1.785249 0.000000 0.989759 5.191557 3.564124 4.728239 2.046999 3.335319 3.993523 2.670804 2.620005 3.957106 5.317946 3.851479 6.274114 5.085971 6.181398 4.142245 3.682571 2.511498 3.040112 2.913062 2.497579 3.658748 0.000000 4.987109 3.571973 4.778288 5.870929 3.978109 2.724289 2.177176 4.893479 4.072379 3.555728 1.096653 3.435093 2.175553 3.911989 3.439455 2.278634 4.651058 5.843944 5.270595 3.953500 5.164440 3.679556 5.796194 0.000000 2.360214 4.394942 3.104331 4.241328 3.025051 2.804177 2.176353 4.435992 3.549802 3.298449 3.431911 1.093430 3.919026 2.177849 3.444750 3.840504 5.157190 4.964939 4.619522 3.020288 4.236585 4.349636 3.100539 4.338797 0.000000 1.900079 3.234733 1.028764 2.113427 2.642000 2.631906 3.352840 3.185727 4.041203 2.089875 4.685743 3.310008 5.684571 4.613968 5.660581 3.600823 4.083053 3.766384 2.750974 4.246443 4.540735 4.791398 2.667536 5.148298 2.644760 0.000000 6.505229 5.542891 6.423227 7.414211 5.864171 4.719512 3.452686 7.078698 5.679643 5.469545 2.176571 3.921438 1.095871 3.437593 2.180196 4.636541 6.988767 7.934358 7.486617 5.099084 6.720488 5.438027 7.291272 2.500491 5.014862 6.696571 0.000000 4.795127 6.100839 5.289911 6.194825 5.264915 4.764425 3.448611 6.771767 5.321357 5.300856 3.911670 2.174174 3.436078 1.096260 2.179028 5.573171 7.337958 7.313272 7.042803 4.418758 6.041467 5.917382 5.400835 5.008223 2.503448 5.026173 4.345859 0.000000 6.442582 6.565581 6.630954 7.554374 6.362697 5.481132 3.946861 7.827069 6.185424 6.146937 3.443011 3.447824 2.181723 2.183329 1.095882 5.880520 8.072529 8.534211 8.195721 5.295897 7.087194 6.360611 7.147524 4.345931 4.350331 6.659812 2.515977 2.514016 0.000000 4.608480 2.982043 2.023862 1.031592 5.008784 4.219575 4.610961 5.372194 6.424872 2.822281 5.511307 4.632065 6.299703 5.546900 6.320818 4.909577 5.976684 6.158315 4.633819 6.541065 7.117890 6.944561 5.419484 5.866875 4.328662 2.753684 7.139035 5.928506 7.172700 0.000000 4.555787 2.664416 2.020490 1.031626 4.708486 4.136757 5.038712 4.575579 6.234375 2.653687 5.957937 5.397204 7.015694 6.545925 7.279286 4.612227 5.086890 5.334257 3.630712 6.629676 6.820773 6.655684 5.256899 6.070590 5.068654 2.807788 7.822927 7.065904 8.240713 1.682513 0.000000 0.7820525 0.4631561 0.3826907 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7054 LenP2D= 23753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.467216733794 -687.467502346800 -0.000285613006 -687.693889904577 -0.226387557777 -687.684496012889 0.009393891688 -687.790120104872 -0.105624091983 -687.805289377456 -0.015169272584 -687.805930972281 -0.000641594826 -687.806050165678 -0.000119193397 -687.806055189256 -0.000005023578 -687.805991599360 0.000063589895 -687.805991839360 -0.000000240000 -687.805991909285 -0.000000069925 -687.805992071749 -0.000000162464 -687.805992097248 -0.000000025499 -687.805992098592 -0.000000001344 -687.805992098825 -0.000000000234 -687.805992098836 -0.000000000011 -687.805992099 17 6.851324901587e+02 -3.692117619763e+03 1.275666038915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88198576e-02 1.15947198e+00 8.60778256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003549251 -0.016599708 0.018454625 0.018224039 -0.020527412 -0.061869984 -0.003720874 0.005397690 0.015973401 0.001849922 -0.009875423 -0.009114915 0.002480543 0.005443185 -0.007072582 0.003812194 0.013100812 -0.012895209 0.005154815 0.005285978 -0.003823992 0.006479656 -0.000936532 -0.007160007 -0.009593381 0.003496696 -0.002415826 -0.007253936 0.009814867 0.052769657 0.001487910 0.000798560 -0.004260016 0.002058843 -0.003808657 0.012606777 -0.006928864 -0.000947756 -0.008340563 -0.003083475 -0.001827543 0.007653586 -0.010705567 -0.002246526 0.000863794 0.000115287 -0.008645162 0.012328015 -0.000813181 0.002518939 -0.005131315 0.000449499 0.005752791 0.006210877 0.000050189 -0.004534362 0.000070938 -0.001286594 -0.001971630 0.000038068 0.006118339 0.003657131 0.004832136 0.000671092 0.002818873 -0.006014295 0.006424969 0.008725053 0.008167934 0.002673827 0.001486581 -0.003740005 -0.001406350 0.000582507 -0.002026791 -0.000257382 0.004964125 -0.010971014 -0.003147327 -0.000088744 -0.003773492 -0.001861514 -0.001018546 0.004524269 -0.005418825 -0.001181065 0.000485855 -0.003759177 -0.003704673 0.002510274 0.004734575 0.004069950 0.001119800 0.061869984 0.010794610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.817466136154 -687.817627471703 -0.000161335549 -687.817624689514 0.000002782189 -687.817628477881 -0.000003788367 -687.817764394440 -0.000135916559 -687.817764496655 -0.000000102216 -687.817764585017 -0.000000088362 -687.817764710830 -0.000000125812 -687.817764744109 -0.000000033280 -687.817764744832 -0.000000000723 -687.817764744914 -0.000000000082 -687.817764744925 -0.000000000012 -687.817764745 12 6.844011851574e+02 -3.661274262888e+03 1.260683061805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13232 0.85953 0.93565 0.93788 1.31484 1.14821 0.98002 0.52415 0.42257 0.26108 1.13251 0.85920 0.97194 0.85360 1.09450 1.20630 1.07735 0.40459 0.39308 0.27231 1.15920 0.83113 0.82961 0.70696 1.11683 0.94814 1.01828 0.39604 0.18108 0.17453 1.15945 0.83099 0.85360 0.77784 0.97992 0.83650 1.20471 0.25023 0.13502 0.48457 1.17458 0.81394 0.74548 0.49173 0.90034 0.85824 0.70748 -0.00161 0.05846 0.00567 1.17428 0.81389 0.71752 0.70329 0.87006 0.85652 0.92045 0.04511 0.08439 0.13510 1.17440 0.81388 0.75218 0.42243 0.87682 0.78597 0.91416 -0.15063 0.16956 -0.22553 1.17424 0.81424 0.72417 0.70502 0.86754 0.92938 0.91845 0.14010 0.22402 0.21830 1.17423 0.81424 0.72374 0.71118 0.91864 0.87606 0.92286 0.18671 0.15513 0.24159 1.17457 0.81395 0.78726 0.27752 0.76398 0.86221 0.84353 0.16748 0.12986 0.05221 1.17440 0.81403 0.75351 0.55177 0.91547 0.77549 0.91852 0.08463 0.25268 0.19067 1.17438 0.81399 0.75214 0.55742 0.92507 0.76566 0.92353 0.06916 0.21787 0.18823 1.17442 0.81414 0.75494 0.52428 0.91751 0.76844 0.91838 0.05416 0.21952 0.07945 1.17442 0.81412 0.75454 0.52819 0.91319 0.76999 0.92087 -0.00379 0.24218 0.11571 1.17442 0.81417 0.75496 0.53771 0.93134 0.76998 0.90058 0.13940 0.22922 -0.00436 0.51017 0.26522 0.50837 0.26988 0.51015 0.28549 0.50905 0.24086 0.50750 0.22779 0.51023 0.28994 0.50818 0.27089 0.48498 0.16314 0.51624 0.24923 0.51293 0.21278 0.47251 0.15169 0.51620 0.25913 0.51630 0.26141 0.51604 0.25703 0.49856 0.20093 0.49713 0.20254 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.516245 -0.265386 -0.361793 -0.512848 0.245689 -0.320614 0.466773 -0.715462 -0.724382 0.127450 -0.431171 -0.387454 -0.225253 -0.229405 -0.247402 0.224609 0.221755 0.204361 0.250085 0.264712 0.199825 0.220929 0.351879 0.234526 0.274294 0.375797 0.224670 0.222297 0.226928 0.300508 0.300327 0.00000 5.95454947e-02 1.32157324e+00 8.92817593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1513 3.3591 2.2693 4.0566 -84.0582 -85.8230 -91.7250 7.4368 3.5304 -1.8090 3.1439 1.3791 -4.5230 7.4368 3.5304 -1.8090 -25.5263 -7.2436 103.8725 16.0506 1.2881 20.5922 -18.2171 28.1311 29.8050 14.1902 -2260.0025 -1120.5725 -710.4185 52.8295 -81.0474 -10.9666 -22.3202 -7.9414 -95.1533 -621.2066 -502.4244 -338.1735 12.7133 -51.9537 47.2608 0 -687.8177647 6.651E-9 1.677E-5 2.3373965,1.0253076,-3.3627041,5.5290535,2.6247348,-1.3449725 C01 [X(C11H16N2O2)] 0.0595455 1.3215732 0.8928176 @ 0.000008081 0.000007254 0.000017405 -0.000012789 -0.000003851 -0.000050839 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0.000001976 -0.000004125 0.000017493 -0.000006027 0.000009356 0.000016601 0.000016073 192.1298999999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226128 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18525.inp" -scrdir="/scratch/" chk=000226128-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226128 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000049 0.056947 0.010323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.188539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.3722604060 182 424 182 56 56 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 31 31 31 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 0 192.1298999999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294011 0.000000 2.718527 2.326008 0.000000 3.990909 2.828792 1.426732 0.000000 1.502443 3.715938 3.010855 4.392478 0.000000 2.469293 2.464471 2.496982 3.845254 1.565178 0.000000 3.119671 3.253070 3.276671 4.540130 2.629151 1.535367 0.000000 2.474218 3.924656 3.421438 4.557412 1.546067 2.556509 3.961658 0.000000 2.470845 4.956570 4.474127 5.884084 1.542310 2.562266 3.031617 2.544351 0.000000 3.038573 1.270107 1.381619 2.458849 2.640007 1.555509 2.517409 3.098190 3.983453 0.000000 4.487194 3.724942 4.438845 5.576640 3.754838 2.543389 1.418443 4.940611 3.845596 3.430008 0.000000 3.050150 4.184105 3.498048 4.663603 3.221438 2.592685 1.420374 4.694589 3.552366 3.276933 2.440763 0.000000 5.478236 4.899039 5.486367 6.531072 4.960443 3.855352 2.464199 6.261780 4.866093 4.638023 1.413117 2.825608 0.000000 4.374552 5.255693 4.755570 5.770488 4.565223 3.884018 2.459171 6.065902 4.631858 4.523919 2.815423 1.412609 2.441516 0.000000 5.437249 5.563665 5.623575 6.620576 5.295087 4.385353 2.850981 6.744293 5.201968 5.092349 2.448351 2.454677 1.413224 1.414541 0.000000 3.391889 2.504811 3.316147 4.535960 2.135078 1.105813 2.139451 2.680257 2.802746 2.102403 2.560150 3.455418 3.971181 4.596101 4.808613 0.000000 3.446712 4.007623 4.120070 5.216767 2.197988 2.830128 4.232852 1.104947 2.813893 3.466260 4.934329 5.213058 6.304005 6.521052 6.994201 2.494273 0.000000 2.735554 4.996313 4.208488 5.280989 2.193795 3.524370 4.803927 1.106700 2.782418 4.110520 5.833352 5.360370 7.094429 6.706991 7.476144 3.708062 1.784852 0.000000 2.728268 3.465581 2.834676 3.737269 2.198983 2.796399 4.279573 1.103304 3.510106 2.732902 5.314795 4.962701 6.650394 6.369708 7.105074 3.017360 1.789862 1.791471 0.000000 2.688082 5.292937 4.718793 6.138405 2.190057 2.831404 2.711390 3.505048 1.102099 4.285272 3.481354 2.921125 4.244317 3.791041 4.378716 3.243750 3.844161 3.772549 4.358087 0.000000 2.767654 5.838104 5.120024 6.480172 2.191374 3.528571 4.085189 2.749574 1.107218 4.817812 4.943241 4.429484 5.910140 5.481822 6.147177 3.778159 3.098507 2.526342 3.769315 1.796276 0.000000 3.442341 5.026268 5.039798 6.430578 2.194198 2.800862 3.285726 2.846405 1.105083 4.275804 3.724629 4.120283 4.792298 5.100397 5.393605 2.596473 2.669032 3.200974 3.856590 1.788248 1.785249 0.000000 0.989758 5.191556 3.564123 4.728239 2.046998 3.335319 3.993523 2.670804 2.620005 3.957106 5.317945 3.851478 6.274113 5.085971 6.181398 4.142245 3.682571 2.511498 3.040111 2.913061 2.497579 3.658747 0.000000 4.987109 3.571974 4.778288 5.870930 3.978110 2.724289 2.177176 4.893479 4.072379 3.555728 1.096653 3.435093 2.175553 3.911988 3.439455 2.278634 4.651059 5.843945 5.270595 3.953501 5.164440 3.679557 5.796194 0.000000 2.360214 4.394942 3.104331 4.241328 3.025051 2.804177 2.176353 4.435992 3.549802 3.298449 3.431910 1.093429 3.919025 2.177849 3.444750 3.840504 5.157190 4.964940 4.619522 3.020287 4.236586 4.349636 3.100539 4.338797 0.000000 1.900079 3.234733 1.028764 2.113426 2.642001 2.631907 3.352840 3.185727 4.041203 2.089875 4.685743 3.310008 5.684571 4.613969 5.660581 3.600823 4.083053 3.766385 2.750974 4.246443 4.540736 4.791399 2.667536 5.148299 2.644761 0.000000 6.505230 5.542891 6.423227 7.414211 5.864172 4.719512 3.452687 7.078699 5.679643 5.469545 2.176572 3.921439 1.095872 3.437593 2.180196 4.636541 6.988768 7.934360 7.486618 5.099085 6.720490 5.438028 7.291273 2.500491 5.014862 6.696572 0.000000 4.795127 6.100839 5.289911 6.194826 5.264915 4.764425 3.448612 6.771767 5.321357 5.300856 3.911669 2.174175 3.436077 1.096260 2.179028 5.573170 7.337959 7.313273 7.042803 4.418758 6.041468 5.917382 5.400835 5.008223 2.503448 5.026174 4.345859 0.000000 6.442582 6.565582 6.630954 7.554375 6.362697 5.481132 3.946862 7.827069 6.185424 6.146937 3.443012 3.447825 2.181723 2.183329 1.095882 5.880520 8.072530 8.534212 8.195721 5.295896 7.087195 6.360611 7.147524 4.345931 4.350331 6.659813 2.515977 2.514016 0.000000 4.608480 2.982044 2.023862 1.031592 5.008784 4.219576 4.610962 5.372194 6.424872 2.822282 5.511307 4.632065 6.299702 5.546901 6.320819 4.909577 5.976685 6.158315 4.633819 6.541065 7.117890 6.944562 5.419484 5.866876 4.328662 2.753684 7.139035 5.928507 7.172700 0.000000 4.555787 2.664416 2.020491 1.031626 4.708487 4.136758 5.038712 4.575579 6.234375 2.653688 5.957937 5.397204 7.015694 6.545926 7.279286 4.612227 5.086891 5.334257 3.630712 6.629676 6.820773 6.655685 5.256898 6.070591 5.068654 2.807788 7.822928 7.065905 8.240714 1.682514 0.000000 C11H16N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,6,10,5,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.1/rA:31OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s6;s5;s5;s2s3s6;s7;s7;s11;s12;s13s14;s6;s8;s8;s8;s9;s9;s9;s1;s11;s12;s3;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7820525 0.4631561 0.3826907 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= 7503 NPrTT= 38038 LenC2= 7054 LenP2D= 23753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.487022064498 -687.433027541619 0.053994522879 -687.689828133528 -0.256800591909 -687.696720015941 -0.006891882412 -687.783732431021 -0.087012415080 -687.816771487735 -0.033039056714 -687.817592928548 -0.000821440813 -687.817739900940 -0.000146972392 -687.817748728189 -0.000008827249 -687.817703802703 0.000044925486 -687.817703725198 0.000000077505 -687.817704045996 -0.000000320798 -687.817704120098 -0.000000074101 -687.817704156674 -0.000000036576 -687.817704157809 -0.000000001135 -687.817704157919 -0.000000000110 -687.817704157906 0.000000000012 -687.817704158 17 6.844015513243e+02 -3.661274803293e+03 1.260683287405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.48D+02 7.53D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 5.52D+01 1.48D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.56D-01 5.88D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 8.57D-05 7.21D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 7.99D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 7.09D-13 5.79D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 5.40D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.114 4.078 113.238 0.420 -1.091 131.617 265.077 11.292 167.719 7.088 5.127 287.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1728.100S Sat Dec 9 00:39:53 2017 -18.78120 -18.72497 -14.03197 -14.01027 -9.99139 -9.98242 -9.92231 -9.91581 -9.90333 -9.90303 -9.90266 -9.90152 -9.89946 -9.89782 -9.89782 -0.94913 -0.94108 -0.87706 -0.77865 -0.74708 -0.72106 -0.68777 -0.66989 -0.63778 -0.62896 -0.55150 -0.54126 -0.53669 -0.51609 -0.47667 -0.46366 -0.45094 -0.43874 -0.43179 -0.41438 -0.40256 -0.39305 -0.38117 -0.37401 -0.36768 -0.35774 -0.35358 -0.34157 -0.32756 -0.32626 -0.32202 -0.31472 -0.30459 -0.29337 -0.28402 -0.24250 -0.22371 -0.22237 -0.21887 -0.19909 -0.19226 -0.04209 -0.03430 -0.00778 0.02060 0.06143 0.07307 0.09122 0.09584 0.10074 0.11057 0.11264 0.12460 0.13108 0.13351 0.14151 0.14560 0.14705 0.15221 0.16130 0.16297 0.16987 0.17868 0.18763 0.19168 0.19775 0.20504 0.22055 0.23174 0.24253 0.24521 0.25553 0.27116 0.28054 0.28607 0.29386 0.30026 0.30781 0.31497 0.33559 0.34693 0.35538 0.36177 0.36823 0.37666 0.38958 0.39155 0.40224 0.40662 0.41993 0.42675 0.43118 0.43396 0.44081 0.46611 0.47288 0.48047 0.48532 0.49390 0.50257 0.51082 0.52598 0.53974 0.56153 0.57463 0.59129 0.61110 0.61956 0.62965 0.65438 0.66403 0.67727 0.70833 0.70963 0.75444 0.78567 0.80069 0.82923 0.85231 0.86166 0.87821 0.88826 0.90611 0.92080 0.92709 0.93733 0.95240 0.96856 0.98400 0.99569 1.00744 1.03885 1.06298 1.07464 1.10009 1.11177 1.12550 1.14337 1.14996 1.16115 1.19264 1.21563 1.24202 1.26091 1.31791 1.33289 1.38725 1.42595 1.46804 1.51204 1.66145 1.72478 22.32093 22.47814 22.53435 22.56231 22.57810 22.62910 22.63855 22.66138 22.68517 22.71062 22.78774 31.41873 31.48414 41.49311 41.57445 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.516341 -0.265425 -0.361899 -0.512854 0.246031 -0.320511 0.466755 -0.715493 -0.724508 0.127528 -0.431138 -0.387303 -0.225303 -0.229444 -0.247393 0.224553 0.221730 0.204342 0.250052 0.264713 0.199841 0.220938 0.351880 0.234488 0.274213 0.375796 0.224683 0.222307 0.226928 0.300507 0.300327 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 O O N N C C C C C C C C C C C -0.164461 -0.265425 0.013897 0.087980 0.246031 -0.095958 0.466755 -0.039370 -0.039015 0.127528 -0.196650 -0.113089 -0.000621 -0.007137 -0.020464 0.00000 1.16320893e-01 1.49513433e+00 5.45696539e-01 1.63113578e+02 4.07811285e+00 1.13237705e+02 4.19932002e-01 -1.09128851e+00 1.31617320e+02 -14.3885 -9.1793 -1.4631 -0.0007 -0.0006 -0.0005 22.4613 57.5697 63.8035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2472 57.5655 63.7900 84.2114 97.3614 136.9634 166.3136 198.8183 211.0266 230.2434 247.2686 255.7060 277.7226 286.8337 306.3542 317.9778 352.5749 385.3198 403.0739 446.7803 488.8065 515.7766 610.6799 614.3388 679.2957 701.2775 714.7626 753.8033 773.8166 788.5816 801.8453 829.3778 855.0702 907.8751 917.2453 918.6552 923.3754 967.7728 977.9295 991.4441 994.9629 998.4357 1029.5864 1077.1639 1101.2638 1132.1424 1148.7855 1171.3901 1189.9092 1192.8118 1199.4801 1245.9062 1268.6206 1285.7214 1291.0078 1319.0941 1345.0401 1378.8669 1383.3260 1397.9386 1441.2414 1457.2912 1460.6780 1473.7821 1477.4510 1482.2137 1487.9077 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