Gaussian 09 GINC-KIMIK2026 CBGUSER 000131493 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18729999999988 0 1 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8325.inp" -scrdir="/scratch/" chk=000131493.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131493 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 2 5 23 3 8 4 12 6 7 20 9 21 22 10 11 12 13 24 25 26 14 27 15 28 16 18 29 17 30 17 31 19 32 33 19 34 35 1.4217 1.4641 1.0201 1.3433 1.3649 1.3286 1.3698 1.5409 1.5205 1.0997 1.5244 1.0962 1.0956 1.3807 1.3808 1.3881 1.3933 1.0951 1.0954 1.0924 1.3948 1.0859 1.3948 1.0834 1.4026 1.3992 1.084 1.3947 1.0861 1.395 1.0861 1.401 1.085 1.0861 1.3983 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 3 1 1 1 6 6 7 5 5 5 9 9 21 5 5 10 2 2 12 6 6 6 24 24 25 7 7 14 7 7 15 4 4 8 8 8 18 10 10 17 11 11 17 12 12 19 14 14 15 13 13 19 16 16 18 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 5 23 23 3 8 8 4 12 6 7 20 7 20 20 9 21 22 21 22 22 10 11 11 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 8 16 16 18 29 29 17 30 30 17 31 31 19 32 32 15 33 33 19 34 34 18 35 35 111.7227 110.9006 109.5227 124.1873 123.9979 111.8148 107.5303 108.0535 109.777 110.4213 109.1498 113.2507 107.1623 106.9216 113.0665 112.9137 110.1678 110.2495 104.2084 105.6153 118.955 118.9647 122.0802 103.2166 133.1955 123.5879 110.8917 109.7393 113.0652 107.5918 108.2331 107.1046 118.958 121.5253 119.5166 118.9561 123.6261 117.3912 109.3848 131.1578 119.4575 116.3909 122.3252 121.2839 120.0048 120.0016 119.9936 119.9986 120.0388 119.9612 118.1428 121.2712 120.586 120.0022 119.9994 119.9984 121.3345 119.291 119.3745 121.0864 119.4002 119.5134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 23 23 2 2 2 23 23 23 1 8 1 1 3 3 2 3 3 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 10 10 2 2 13 13 2 2 12 12 7 7 27 27 7 7 28 28 4 4 8 8 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 5 5 5 5 5 5 3 3 8 8 8 8 4 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 8 3 8 6 7 20 6 7 20 4 4 12 13 12 13 12 8 16 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 4 16 4 16 18 29 18 29 17 30 17 30 17 31 17 31 19 32 19 32 19 34 19 34 15 33 15 33 14 33 14 33 18 35 18 35 16 35 16 35 -92.9967 87.0024 29.4968 -150.5041 59.7789 -174.6646 -57.4023 -63.4992 62.0574 179.3196 179.9998 0.0007 -179.9991 0.0038 0.0001 -179.9971 -0.0011 0.0012 -179.999 -176.0546 57.9008 -59.9116 60.024 -66.0205 176.1671 -57.6371 176.3183 58.5059 86.4593 -93.5694 -149.9722 29.999 -32.1707 147.8006 54.0106 172.7391 -67.761 -178.5334 -59.8049 59.695 -65.6181 53.1104 172.6103 179.9905 -0.1362 0.0202 179.8934 -179.9822 1.942 -0.0119 -178.0877 -0.0008 179.9994 179.9967 -0.0031 179.9971 0.0177 0.0004 -179.979 -0.0168 179.9425 -179.8927 0.0667 0.0003 -179.5712 178.1958 -1.3756 -179.9949 0.0068 0.0049 -179.9935 0.0002 -179.9921 179.9799 -0.0125 0.0058 179.9037 -179.9536 -0.0557 0.0026 -179.8953 179.5744 -0.3235 -0.0043 179.998 179.9941 -0.0037 0.0017 179.9994 179.9941 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9589 LenP2D= 31289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00363 0.00411 0.00460 0.00614 0.01603 0.01690 0.02038 0.02068 0.02088 0.02093 0.02106 0.02115 0.02137 0.02156 0.02157 0.02159 0.02164 0.02175 0.02183 0.02201 0.02249 0.02268 0.02294 0.02362 0.03668 0.04235 0.04817 0.05007 0.05213 0.05505 0.05630 0.07170 0.08370 0.11968 0.12373 0.15782 0.15918 0.15978 0.15996 0.16000 0.16000 0.16000 0.16001 0.16007 0.16028 0.16143 0.16223 0.17684 0.19028 0.21321 0.22000 0.22011 0.22050 0.22597 0.22869 0.23026 0.23569 0.24607 0.25539 0.25650 0.27727 0.29740 0.30392 0.30977 0.32561 0.33833 0.34141 0.34175 0.34219 0.34411 0.34727 0.35134 0.35167 0.35264 0.35269 0.35275 0.35354 0.35460 0.35598 0.35763 0.39219 0.40626 0.41964 0.42420 0.43376 0.44356 0.44531 0.45459 0.45773 0.46087 0.46495 0.46886 0.47243 0.48425 0.48807 0.52437 0.55328 0.56210 RFO step: Lambda=-1.12441544D-07. 1 2 3 0.00240178 0.00000182 0.00000000 0.00000106 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.64141 2.85899 1.94660 2.73712 2.62338 2.52373 2.67541 2.93063 2.89468 2.09306 2.91732 2.09481 2.08839 2.67943 2.67974 2.69992 2.67043 2.09142 2.08758 2.08773 2.66764 2.07338 2.67168 2.07144 2.67651 2.65917 2.06665 2.67348 2.07068 2.67041 2.07086 2.65728 2.06732 2.07056 2.70766 2.07066 2.06947 2.02853 1.93484 1.97410 2.16359 2.20082 1.91840 1.87352 1.90155 1.98450 1.85237 1.83347 2.00736 1.88735 1.88921 1.96703 1.91705 1.88749 1.92187 1.92112 1.84503 2.08705 2.12720 2.06810 1.82400 2.32240 2.13671 1.93663 1.93232 1.94907 1.87751 1.88003 1.88562 2.11201 2.07986 2.09132 2.10723 2.09658 2.07931 1.90719 2.26915 2.10681 2.02899 2.11579 2.13836 2.09470 2.09333 2.09516 2.09832 2.09065 2.09420 2.04671 2.10583 2.13065 2.08599 2.09877 2.09842 2.12794 2.08155 2.07368 2.11915 2.08834 2.07569 -1.29901 1.81001 0.98714 -2.18703 1.17329 -2.88592 -0.88690 -1.09427 1.12970 3.12872 3.12452 0.01092 -3.11587 0.03986 -0.00301 -3.13047 -0.01413 0.01271 -3.13735 -3.02407 1.10924 -0.89632 1.11820 -1.03167 -3.03723 -0.99520 3.13811 1.13255 1.55303 -1.54400 -2.51990 0.66625 -0.40752 2.77864 1.01559 3.09908 -1.08218 -3.12041 -1.03692 1.06501 -1.09304 0.99045 3.09238 -3.10206 0.03838 -0.00352 3.13692 3.09446 -0.05895 -0.00304 3.12673 -0.00553 -3.13958 3.12383 -0.01022 3.13545 0.00372 0.01007 -3.12166 0.00741 -3.13405 -3.13302 0.00870 0.00572 -3.14136 -3.12417 0.01193 -3.13004 0.00963 0.00225 -3.14126 -0.00259 -3.13975 3.12900 -0.00816 -0.00468 3.14087 3.13678 -0.00086 -0.00181 3.13583 -3.13790 -0.00026 0.00507 -3.14110 -3.13457 0.00245 -0.00501 3.14112 3.13216 -0.00489 0.00003 0.00006 0.00003 0.00004 0.00002 -0.00008 -0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00007 0.00000 -0.00004 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00064 0.00005 -0.00006 -0.00016 -0.00007 -0.00012 -0.00019 -0.00012 -0.00004 0.00011 -0.00004 -0.00004 -0.00004 -0.00009 -0.00010 0.00006 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00028 -0.00019 -0.00058 0.00026 -0.00020 -0.00006 0.00005 -0.00004 -0.00020 -0.00014 -0.00012 0.00017 0.00009 0.00018 -0.00003 0.00020 0.00005 -0.00001 -0.00027 0.00007 -0.00003 -0.00006 0.00010 0.00006 -0.00002 -0.00004 -0.00001 0.00002 0.00010 -0.00004 0.00005 -0.00013 -0.00006 0.00006 0.00001 -0.00004 0.00013 -0.00009 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00019 0.00017 -0.00110 -0.00112 0.00014 0.00012 0.00022 0.00127 0.00125 0.00135 -0.00006 -0.00004 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0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00035 0.00019 -0.00128 -0.00144 0.00182 0.00189 0.00198 0.00325 0.00332 0.00341 -0.00010 0.00005 0.00016 0.00013 0.00002 -0.00001 -0.00011 0.00012 -0.00003 0.00021 0.00006 -0.00015 0.00027 0.00011 -0.00010 -0.00014 -0.00029 -0.00050 -0.00103 -0.00118 -0.00125 -0.00141 -0.00088 -0.00103 0.00109 0.00098 0.00090 0.00136 0.00125 0.00117 0.00126 0.00115 0.00107 -0.00013 -0.00016 0.00002 -0.00001 0.00016 0.00033 0.00001 0.00018 -0.00008 0.00005 -0.00006 0.00008 -0.00004 -0.00023 -0.00007 -0.00026 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00018 -0.00021 0.00016 0.00015 -0.00001 -0.00002 0.00000 0.00001 0.00019 0.00021 0.00006 0.00002 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00006 -0.00008 -0.00005 -0.00007 0.00007 0.00009 0.00005 0.00007 2.64164 2.85965 1.94672 2.73706 2.62334 2.52362 2.67528 2.93044 2.89464 2.09300 2.91746 2.09479 2.08840 2.67938 2.67963 2.69982 2.67048 2.09139 2.08761 2.08772 2.66767 2.07335 2.67174 2.07141 2.67654 2.65915 2.06664 2.67348 2.07068 2.67040 2.07085 2.65728 2.06732 2.07056 2.70768 2.07067 2.06947 2.02816 1.93460 1.97338 2.16394 2.20039 1.91847 1.87337 1.90173 1.98420 1.85239 1.83327 2.00757 1.88745 1.88936 1.96719 1.91720 1.88747 1.92182 1.92076 1.84514 2.08700 2.12714 2.06821 1.82400 2.32240 2.13670 1.93656 1.93223 1.94924 1.87750 1.88012 1.88552 2.11194 2.07996 2.09128 2.10718 2.09676 2.07918 1.90710 2.26920 2.10685 2.02898 2.11576 2.13840 2.09470 2.09338 2.09511 2.09830 2.09069 2.09418 2.04669 2.10584 2.13066 2.08601 2.09874 2.09843 2.12796 2.08152 2.07370 2.11913 2.08832 2.07572 -1.29866 1.81020 0.98586 -2.18847 1.17511 -2.88403 -0.88493 -1.09102 1.13302 3.13213 3.12442 0.01098 -3.11571 0.03999 -0.00299 -3.13048 -0.01423 0.01284 -3.13738 -3.02386 1.10930 -0.89647 1.11847 -1.03156 -3.03733 -0.99533 3.13782 1.13205 1.55201 -1.54518 -2.52116 0.66484 -0.40839 2.77760 1.01669 3.10006 -1.08127 -3.11905 -1.03567 1.06618 -1.09178 0.99160 3.09345 -3.10218 0.03822 -0.00350 3.13691 3.09462 -0.05862 -0.00303 3.12691 -0.00561 -3.13952 3.12377 -0.01014 3.13541 0.00349 0.01000 -3.12192 0.00735 -3.13409 -3.13305 0.00869 0.00571 -3.14140 -3.12435 0.01173 -3.12988 0.00978 0.00224 -3.14128 -0.00259 -3.13974 3.12919 -0.00795 -0.00461 3.14089 3.13683 -0.00085 -0.00184 3.13584 -3.13790 -0.00022 0.00501 -3.14117 -3.13462 0.00238 -0.00494 3.14121 3.13222 -0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.008223 0.002402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.069680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 2 5 23 3 8 4 12 6 7 20 9 21 22 10 11 12 13 24 25 26 14 27 15 28 16 18 29 17 30 17 31 19 32 33 19 34 35 1.3978 1.5129 1.0301 1.4484 1.3882 1.3355 1.4158 1.5508 1.5318 1.1076 1.5438 1.1085 1.1051 1.4179 1.4181 1.4287 1.4131 1.1067 1.1047 1.1048 1.4117 1.0972 1.4138 1.0962 1.4164 1.4072 1.0936 1.4147 1.0958 1.4131 1.0958 1.4062 1.094 1.0957 1.4328 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 3 1 1 1 6 6 7 5 5 5 9 9 21 5 5 10 2 2 12 6 6 6 24 24 25 7 7 14 7 7 15 4 4 8 8 8 18 10 10 17 11 11 17 12 12 19 14 14 15 13 13 19 16 16 18 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 5 23 23 3 8 8 4 12 6 7 20 7 20 20 9 21 22 21 22 22 10 11 11 12 13 13 24 25 26 25 26 26 14 27 27 15 28 28 8 16 16 18 29 29 17 30 30 17 31 31 19 32 32 15 33 33 19 34 34 18 35 35 116.2263 110.8583 113.1076 123.9645 126.0975 109.9164 107.345 108.9508 113.7032 106.133 105.0499 115.0134 108.1371 108.244 112.7024 109.8389 108.1452 110.1152 110.0722 105.7122 119.5792 121.8796 118.4934 104.5075 133.0635 122.4243 110.9607 110.7137 111.6733 107.5733 107.7176 108.0382 121.0092 119.1669 119.8239 120.7355 120.1253 119.1358 109.2741 130.0127 120.7115 116.2528 121.2257 122.5189 120.0172 119.9392 120.0436 120.2247 119.7857 119.9888 117.2679 120.655 122.0771 119.5184 120.2506 120.2306 121.9221 119.2642 118.8132 121.4183 119.6528 118.9284 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 23 23 2 2 2 23 23 23 1 8 1 1 3 3 2 3 3 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 10 10 2 2 13 13 2 2 12 12 7 7 27 27 7 7 28 28 4 4 8 8 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 5 5 5 5 5 5 3 3 8 8 8 8 4 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 3 8 3 8 6 7 20 6 7 20 4 4 12 13 12 13 12 8 16 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 4 16 4 16 18 29 18 29 17 30 17 30 17 31 17 31 19 32 19 32 19 34 19 34 15 33 15 33 14 33 14 33 18 35 18 35 16 35 16 -74.4278 103.7057 56.5591 -125.3074 67.2247 -165.3509 -50.8158 -62.6972 64.7271 179.2622 179.0219 0.6259 -178.5261 2.2838 -0.1726 -179.3626 -0.8093 0.7284 -179.7569 -173.2665 63.5548 -51.3553 64.0684 -59.1103 -174.0205 -57.0206 179.8007 64.8905 88.9823 -88.4646 -144.3797 38.1734 -23.349 159.2041 58.1892 177.5642 -62.0041 -178.7861 -59.4112 61.0205 -62.6265 56.7484 177.1801 -177.7349 2.1991 -0.2016 179.7324 177.2996 -3.3777 -0.174 179.1486 -0.3167 -179.8844 178.9822 -0.5855 179.648 0.2131 0.5769 -178.8579 0.4245 -179.5678 -179.5091 0.4986 0.3276 -179.9869 -179.0017 0.6838 -179.3383 0.5516 0.129 -179.9811 -0.1486 -179.8943 179.2783 -0.4674 -0.2679 179.9584 179.7244 -0.0493 -0.1038 179.67 -179.7886 -0.0149 0.2904 -179.9716 -179.5979 0.1402 -0.287 179.9731 179.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.421740 0.000000 2.443766 1.343285 0.000000 3.525840 2.155153 1.328589 0.000000 1.464107 2.388682 3.260751 4.291545 0.000000 2.458555 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15944 0.83074 0.84813 0.78661 0.79297 1.23833 0.98315 0.03524 0.40093 0.14117 1.15925 0.83079 0.84428 0.69245 0.94616 0.97126 1.14372 0.16900 0.12629 0.38226 1.16020 0.82979 0.92801 0.83657 0.92384 0.95559 0.91293 0.06739 0.15486 0.26963 1.15995 0.83001 0.90887 0.77661 0.91562 1.06969 0.88340 0.07258 0.21599 0.25399 1.17431 0.81393 0.73097 0.63286 0.87088 0.91871 0.82939 0.05839 0.17866 0.08629 1.17423 0.81418 0.72348 0.61051 0.92862 0.87017 0.88724 0.18934 0.11069 0.09654 1.17431 0.81385 0.75590 0.36042 0.90128 0.93240 0.79198 -0.19690 -0.24398 0.18489 1.17419 0.81394 0.76758 0.24002 0.87109 0.93630 0.85207 -0.05541 -0.07189 0.15695 1.17420 0.81433 0.72338 0.68844 0.92259 0.92513 0.88120 0.21640 0.21819 0.14365 1.17433 0.81399 0.75384 0.53379 0.93294 0.93197 0.77909 0.15212 0.11448 0.23741 1.17431 0.81397 0.75158 0.53106 0.92391 0.94744 0.77962 0.02605 0.22146 0.23627 1.17423 0.81386 0.77042 0.34160 0.94942 0.86205 0.84797 -0.00321 0.09412 0.19919 1.17431 0.81413 0.75107 0.49913 0.94479 0.89967 0.80069 0.14436 0.08302 0.22212 1.17438 0.81410 0.75601 0.51021 0.91704 0.94247 0.76590 -0.01480 0.15334 0.21973 1.17437 0.81407 0.75482 0.51996 0.93139 0.92791 0.76700 0.10907 0.03284 0.23395 1.17436 0.81409 0.75565 0.52208 0.93118 0.92172 0.77116 0.13551 0.05072 0.20428 1.17438 0.81412 0.75634 0.51953 0.93680 0.91901 0.76930 0.13268 -0.00220 0.22086 1.17439 0.81413 0.75712 0.51552 0.90800 0.93720 0.77507 -0.04933 0.14273 0.22761 1.17437 0.81416 0.75551 0.51315 0.93096 0.90919 0.78603 0.09325 0.00780 0.23545 0.52035 0.24001 0.51894 0.27787 0.51749 0.24092 0.50110 0.21131 0.51474 0.27380 0.51478 0.26372 0.51698 0.24092 0.52037 0.23817 0.52210 0.22148 0.51630 0.22525 0.52061 0.24553 0.52092 0.24425 0.51600 0.22977 0.52009 0.24311 0.51888 0.24707 0.51866 0.24473 2.8037 -2.9438 -1.3933 4.2974 -102.1394 -110.4365 -115.2940 11.5348 7.6463 1.0455 7.1505 -1.1465 -6.0040 11.5348 7.6463 1.0455 0.1914 -50.3967 19.1694 26.9319 -42.5996 -0.2669 -6.6447 3.1290 -11.1036 6.9236 -5580.8834 -1355.4440 -523.5585 47.3275 202.9728 42.5100 15.8886 -11.1108 18.8660 -1233.2057 -1222.0938 -333.4090 30.9827 44.9829 2.8082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397776 0.000000 2.512743 1.448423 0.000000 3.581601 2.243848 1.335499 0.000000 1.512914 2.472194 3.267803 4.373197 0.000000 2.565219 3.129671 3.234480 4.411423 1.550822 0.000000 2.433766 3.720490 4.669141 5.803300 1.531798 2.600069 0.000000 2.483429 1.388231 2.322720 2.319709 3.484314 4.329849 4.617891 0.000000 3.931269 4.494595 4.585285 5.621110 2.576102 1.543778 3.167713 5.534368 0.000000 3.256176 4.427178 5.598097 6.571461 2.549719 3.827580 1.417894 4.974109 4.154247 0.000000 3.280917 4.629550 5.375822 6.631721 2.579089 3.063837 1.418057 5.701634 3.546647 2.437151 0.000000 3.593782 2.227597 2.239647 1.415766 4.498052 4.969078 5.810438 1.428736 6.136525 6.290601 6.831127 0.000000 3.178416 2.569656 3.719528 3.665924 4.089215 5.247841 4.893981 1.413133 6.321669 4.849140 6.084859 2.490650 0.000000 4.474782 5.722354 6.906097 7.913339 3.857077 5.003586 2.462828 6.252566 5.186483 1.411656 2.821876 7.611240 5.995352 0.000000 4.490284 5.878794 6.725692 7.962596 3.876424 4.446863 2.461491 6.844822 4.716667 2.817201 1.413791 8.063283 7.032105 2.443036 0.000000 4.888480 3.579303 3.623660 2.566901 5.766246 6.304491 7.024007 2.472710 7.373260 7.328833 8.123060 1.416350 2.909921 8.620281 9.304974 0.000000 4.985082 6.347446 7.397047 8.533491 4.380760 5.258820 2.849889 7.086957 5.427495 2.447946 2.450944 8.411013 6.998946 1.414742 1.413119 9.531571 0.000000 4.551857 3.752654 4.640569 4.197310 5.418771 6.493565 6.258677 2.395050 7.498933 6.111138 7.480857 2.802226 1.407175 7.213492 8.405628 2.476064 8.293134 0.000000 5.248280 4.143578 4.606820 3.778173 6.126097 6.943290 7.190263 2.790353 7.959373 7.227450 8.382176 2.410044 2.483019 8.423019 9.432818 1.406174 9.456324 1.432830 0.000000 2.094256 2.620937 3.495778 4.348768 1.107599 2.168232 2.153017 3.256245 2.776937 2.625589 3.439255 4.251809 3.691875 4.027249 4.601256 5.370563 4.839640 4.903060 5.616917 0.000000 2.854307 3.558964 3.530423 4.817244 2.191058 1.108524 2.856078 4.894178 2.188412 4.244211 2.808850 5.518370 5.863537 5.245120 4.167819 6.912100 5.218640 7.159314 7.608749 3.090537 0.000000 2.733273 2.766935 2.461090 3.528059 2.166527 1.105130 3.520606 3.913703 2.185321 4.659435 4.091442 4.261438 5.027523 5.929375 5.494645 5.581932 6.282352 6.150967 6.384536 2.507831 1.764552 0.000000 1.030097 2.010029 2.778386 3.951218 2.138519 2.852112 2.713173 3.178354 4.307087 3.707397 3.113489 4.158757 3.914272 4.732628 4.278429 5.484078 4.971218 5.264936 5.918181 2.988217 2.728747 3.086965 0.000000 4.205942 4.594971 4.768755 5.618748 2.828197 2.197839 3.526731 5.408094 1.106733 4.213100 4.226585 5.973118 6.083821 5.321772 5.336715 7.081001 5.810601 7.145534 7.585532 2.573364 3.112768 2.556696 4.800371 0.000000 4.746201 5.165697 4.965122 5.955903 3.533372 2.193175 4.179426 6.252525 1.104700 5.233849 4.349330 6.667109 7.172398 6.213265 5.491502 7.904292 6.328875 8.306369 8.628950 3.779746 2.533611 2.514475 5.012222 1.784234 0.000000 4.305492 5.131965 5.413343 6.522988 2.868107 2.205342 2.882023 6.180322 1.104778 3.772822 3.005647 6.948956 6.820303 4.565776 3.958586 8.195662 4.649202 8.060355 8.669817 3.171679 2.558317 3.113555 4.592186 1.785941 1.787938 0.000000 3.340823 4.248898 5.496475 6.292119 2.734802 4.118834 2.174990 4.517095 4.431956 1.097183 3.430941 5.825475 4.204727 2.176506 3.914372 6.721508 3.441105 5.351162 6.495289 2.373973 4.750764 4.766196 4.030507 4.231186 5.536471 4.243082 0.000000 3.407317 4.640624 5.109624 6.426824 2.800273 2.769503 2.184663 5.873387 3.365128 3.436353 1.096159 6.846713 6.481016 3.917857 2.170126 8.209571 3.437275 7.880629 8.640195 3.810859 2.148161 3.739960 3.032107 4.257311 3.945035 2.951656 4.344181 0.000000 3.035610 2.929043 4.287870 4.507910 3.850847 5.219955 4.327041 2.189816 6.234912 4.064225 5.514461 3.482176 1.093622 5.086578 6.305308 4.003418 6.128039 2.197891 3.485623 3.503339 5.796561 5.231077 3.746281 6.036902 7.183516 6.563065 3.425370 6.057711 0.000000 5.281245 6.434063 7.696888 8.607973 4.725624 5.946696 3.452089 6.775262 6.057796 2.176568 3.917610 8.157480 6.307208 1.095757 3.437743 9.042702 2.180466 7.399679 8.685983 4.708495 6.276547 6.822747 5.622902 6.050143 7.104843 5.447881 2.504211 5.013579 5.327206 0.000000 5.304541 6.680214 7.407302 8.688438 4.753939 5.099840 3.450595 7.726697 5.331774 3.913038 2.176912 8.896541 7.987778 3.437721 1.095850 10.178522 2.178494 9.374193 10.369134 5.566307 4.621634 6.141656 4.933000 6.074216 5.954796 4.525410 5.010210 2.491896 7.285165 4.345910 0.000000 5.779262 4.412737 4.144379 2.887983 6.616603 6.973434 7.949381 3.466576 8.004684 8.330827 9.008572 2.186980 4.003860 9.647165 10.238292 1.093981 10.530738 3.477972 2.192717 6.237099 7.555340 6.137255 6.318065 7.706793 8.420564 8.900803 7.738057 9.011473 5.097304 10.095144 11.082509 0.000000 6.038198 7.402184 8.467742 9.602285 5.476385 6.325025 3.945581 8.103982 6.421407 3.442136 3.444551 9.450031 7.934252 2.182635 2.180959 10.542997 1.095695 9.192647 10.405379 5.913356 6.235916 7.361749 5.976393 6.802235 7.283104 5.571321 4.347564 4.340765 7.009580 2.515335 2.512523 11.557698 0.000000 5.319367 4.698334 5.689968 5.292403 6.125672 7.320883 6.780445 3.396617 8.255409 6.417223 8.022499 3.897544 2.165246 7.383872 8.815221 3.453008 8.536465 1.095749 2.183353 5.561402 8.001157 7.074512 6.028535 7.854570 9.123981 8.730524 5.586669 8.532810 2.530961 7.412838 9.807787 4.366702 9.357446 0.000000 6.336127 5.237277 5.640887 4.710402 7.189673 8.004007 8.229607 3.885018 8.970726 8.187627 9.443948 3.410393 3.458397 9.347283 10.465891 2.168027 10.427617 2.184101 1.095117 6.629603 8.690498 7.423210 7.002447 8.538531 9.627430 9.689914 7.398916 9.726052 4.373229 9.533699 11.415544 2.529067 11.351300 2.490663 0.000000 0.7357666 0.2031911 0.1725069 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9500 LenP2D= 30823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.687591481721 -798.644794603580 0.042796878141 -798.953091277097 -0.308296673517 -798.949915535418 0.003175741679 -799.021583561380 -0.071668025962 -799.041995691963 -0.020412130583 -799.042882396617 -0.000886704654 -799.043101768093 -0.000219371476 -799.043120929054 -0.000019160961 -799.043096196583 0.000024732471 -799.043095977969 0.000000218613 -799.043096491664 -0.000000513694 -799.043096537753 -0.000000046090 -799.043096582938 -0.000000045185 -799.043096586148 -0.000000003210 -799.043096586303 -0.000000000155 -799.043096586333 -0.000000000030 -799.043096586305 0.000000000028 -799.043096586 18 7.964061166355e+02 -4.562484957250e+03 1.614586447246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10306069e+00 -1.15819425e+00 -5.48147843e-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 32 33 34 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015210268 -0.012675039 0.007677020 0.042504385 -0.035896471 0.009608808 0.002974948 0.044779103 0.010770824 -0.018772821 0.035103967 0.008300508 0.009023611 0.014949163 -0.020086989 -0.001435566 0.001428201 -0.015969084 -0.040318776 0.016626727 -0.002981638 0.016132086 -0.021008030 -0.001400952 0.005045528 0.005172744 -0.003732556 0.005970846 -0.018439390 -0.001848412 0.020411892 0.008959324 0.010599842 -0.028057076 -0.008198646 -0.010460765 0.002787665 -0.012539002 -0.002881183 0.001995952 -0.013926133 -0.001780901 0.009922249 0.006478458 0.004396772 -0.013227022 -0.001557920 -0.003611417 0.012860215 -0.003611520 0.001965999 0.016565362 -0.012786091 0.000273975 -0.017142697 0.013217748 -0.000450692 -0.005270376 -0.003873011 -0.000748581 0.002332569 0.001476038 0.007031132 -0.007997470 -0.001028244 0.005885242 -0.003594763 0.004827773 0.011274756 -0.001647894 -0.004739828 -0.005384838 -0.001003156 0.005818093 -0.003665766 0.007274686 -0.002438933 0.000054400 -0.006446138 -0.002243859 -0.001769040 -0.005589288 0.006363859 -0.001854852 0.005987739 -0.002755213 0.001690996 0.001801321 -0.006433431 -0.000725473 0.005035529 0.004012660 0.001700134 -0.004605466 0.004704736 0.000141153 0.006225372 -0.002283733 0.000801283 0.000231848 -0.005455483 -0.001236830 -0.004765026 -0.002028617 -0.001582876 0.044779103 0.012255275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.066801893341 -799.066832067630 -0.000030174288 -799.066830798954 0.000001268676 -799.066832403204 -0.000001604250 -799.066832465915 -0.000000062711 -799.066832475562 -0.000000009647 -799.066832476276 -0.000000000714 -799.066832476410 -0.000000000134 -799.066832476402 0.000000000008 -799.066832476424 -0.000000000022 -799.066832476 10 7.950555246239e+02 -4.498834841604e+03 1.583800076922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.099427 -14.064408 -14.044589 -14.030030 -9.958200 -9.949761 -9.940096 -9.923820 -9.923655 -9.921906 -9.921043 -9.916721 -9.914889 -9.914597 -9.914284 -9.914001 -9.913190 -9.895300 -9.884502 -1.007952 -0.905777 -0.800726 -0.789498 -0.767083 -0.715697 -0.706707 -0.684368 -0.682190 -0.678111 -0.620463 -0.593948 -0.566694 -0.559300 -0.557975 -0.547683 -0.524010 -0.502090 -0.475908 -0.474478 -0.446162 -0.423415 -0.422202 -0.412968 -0.409105 -0.404025 -0.399336 -0.395022 -0.380395 -0.369198 -0.352111 -0.340326 -0.336241 -0.330781 -0.326283 -0.321402 -0.318060 -0.311215 -0.300833 -0.293156 -0.284481 -0.275408 -0.244857 -0.234517 -0.233240 -0.231957 -0.215045 -0.201703 -0.083834 -0.050028 -0.046642 -0.030938 -0.017829 0.054900 0.072951 0.081586 0.087965 0.090272 0.096352 0.100026 0.103190 0.119475 0.120273 0.124127 0.131119 0.135360 0.135812 0.140484 0.148087 0.151000 0.160087 0.168234 0.173892 0.175668 0.186909 0.191604 0.204056 0.205718 0.214221 0.218633 0.223155 0.229368 0.238748 0.250641 0.260192 0.264182 0.268520 0.272015 0.278109 0.281039 0.291813 0.297759 0.305787 0.308882 0.320614 0.328909 0.330410 0.333241 0.335535 0.346748 0.355786 0.361976 0.364756 0.367310 0.377719 0.378274 0.388447 0.395543 0.396602 0.399430 0.402412 0.411942 0.414705 0.419566 0.430723 0.432658 0.437124 0.445910 0.453690 0.463916 0.469739 0.475919 0.486845 0.489892 0.509092 0.526985 0.535033 0.540617 0.567936 0.572313 0.583142 0.597936 0.602393 0.609958 0.611288 0.620644 0.623202 0.647405 0.671165 0.673950 0.675958 0.698860 0.705309 0.739135 0.753933 0.763837 0.784486 0.816638 0.847113 0.889739 0.895276 0.903724 0.907449 0.919209 0.939426 0.948861 0.958993 0.967823 0.983737 1.006187 1.025733 1.035689 1.056966 1.077033 1.081214 1.104210 1.118205 1.125303 1.130157 1.142701 1.175324 1.184120 1.220718 1.248017 1.264444 1.315322 1.335820 1.360520 1.372421 1.438908 1.464529 1.478619 1.505134 1.561153 22.254768 22.321970 22.522043 22.530622 22.546835 22.561021 22.565587 22.631752 22.640790 22.654742 22.663745 22.674313 22.678701 22.761666 22.774507 31.392324 31.462329 31.502996 31.541803 22.045210 22.048146 22.048434 22.046120 15.952894 15.958438 15.952155 15.955506 15.954813 15.956683 15.955416 15.956606 15.955738 15.955423 15.956349 15.954761 15.954827 15.957312 15.957523 1.925883 2.032571 1.704862 1.534582 1.772849 1.600570 1.830750 1.608339 1.678447 1.581875 1.612553 1.713778 1.566108 1.490786 1.498613 1.516703 1.411824 1.350039 1.414964 1.342874 1.264787 1.262523 1.389979 1.347959 1.364515 1.217666 1.199126 1.197297 1.192453 1.219902 1.194598 1.392508 1.247835 1.273382 1.244700 1.202960 1.189072 1.321707 1.382012 1.210681 1.517724 1.730963 2.042778 1.153227 1.266108 1.350546 1.504878 1.934553 1.854140 1.493045 1.370084 1.622501 1.793907 1.889559 1.954579 1.437388 1.269330 1.986814 1.337968 1.321064 1.759850 1.379246 1.162353 1.214614 1.284130 1.331975 1.335297 1.327683 1.690640 1.279985 1.499956 1.322745 1.470378 1.444800 1.168421 1.261551 1.603905 1.375088 1.237543 1.340426 1.687967 1.611040 1.370187 1.472702 1.243992 1.336357 1.511983 1.321414 1.546480 1.525343 1.410886 1.484603 1.581180 1.769640 1.488006 1.591695 1.499304 1.463103 1.692266 1.577634 1.905898 1.685018 1.861833 1.736983 1.724540 1.758001 1.628731 2.039885 1.792880 1.924125 1.940206 1.902132 1.982809 2.022848 2.238459 2.068388 2.223196 2.226224 2.139097 2.258183 1.900378 1.939721 2.135911 1.925676 2.054977 1.743953 1.989657 1.811262 1.989707 1.961738 2.057898 2.126571 2.979898 2.203906 2.059556 2.361348 2.931324 2.123113 2.098721 2.153202 2.171129 2.577349 2.565465 2.295219 2.421641 2.187036 2.193616 2.610746 2.605001 2.994740 2.738675 2.981847 2.901706 2.878884 2.907542 2.785029 2.972703 2.880602 2.949069 2.904642 2.990007 2.973122 2.870944 2.829996 2.737932 2.663012 2.744993 2.573890 2.637641 2.844699 2.656853 2.593388 2.662768 2.786759 2.781366 3.399794 2.997389 3.156346 3.057280 3.042517 3.335556 3.726534 3.729313 3.628090 57.412997 57.408219 57.414540 57.411847 57.406699 57.403458 57.405919 57.402103 57.397767 57.394569 57.394414 57.379131 57.393322 57.382988 57.381916 80.098961 80.078337 80.048149 80.053934 7.950555246239D+02 PT3875.600S 2017-07-16T10:46:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.216710 -0.265466 -0.038815 -0.086715 -0.294385 -0.405010 0.525849 0.315163 -0.707512 -0.423963 -0.405663 -0.049633 -0.333285 -0.238370 -0.265381 -0.280755 -0.240818 -0.202437 -0.219867 0.239633 0.203183 0.241593 0.287594 0.211456 0.221500 0.242098 0.241462 0.256423 0.258450 0.233861 0.234833 0.254232 0.236797 0.234052 0.236607 0.00000 -9.94976 -9.94010 -9.92382 -9.92365 -9.92191 -9.92104 -9.91672 -9.91489 -9.91460 -9.91428 -9.91400 -9.91319 -9.89530 -9.88450 -1.00795 -0.90578 -0.80073 -0.78950 -0.76708 -0.71570 -0.70671 -0.68437 -0.68219 -0.67811 -0.62046 -0.59395 -0.56669 -0.55930 -0.55798 -0.54768 -0.52401 -0.50209 -0.47591 -0.47448 -0.44616 -0.42341 -0.42220 -0.41297 -0.40911 -0.40403 -0.39934 -0.39502 -0.38039 -0.36920 -0.35211 -0.34033 -0.33624 -0.33078 -0.32628 -0.32140 -0.31806 -0.31121 -0.30083 -0.29316 -0.28448 -0.27541 -0.24486 -0.23452 -0.23324 -0.23196 -0.21505 -0.20170 -0.08383 -0.05003 -0.04664 -0.03094 -0.01783 0.05490 0.07295 0.08159 0.08797 0.09027 0.09635 0.10003 0.10319 0.11947 0.12027 0.12413 0.13112 0.13536 0.13581 0.14048 0.14809 0.15100 0.16009 0.16823 0.17389 0.17567 0.18691 0.19160 0.20406 0.20572 0.21422 0.21863 0.22316 0.22937 0.23875 0.25064 0.26019 0.26418 0.26852 0.27202 0.27811 0.28104 0.29181 0.29776 0.30579 0.30888 0.32061 0.32891 0.33041 0.33324 0.33553 0.34675 0.35579 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15941 0.83086 0.83997 0.78357 0.79611 1.26121 0.95699 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-0.690314 -0.410951 -0.393995 -0.023784 -0.326187 -0.228668 -0.241088 -0.277822 -0.238031 -0.191250 -0.218832 0.224278 0.187146 0.257325 0.295949 0.209892 0.220500 0.230616 0.229183 0.232651 0.261578 0.227729 0.227327 0.252243 0.231231 0.228177 0.230996 0.00000 9.83416154e-01 -1.18587876e+00 -1.02218557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4996 -3.0142 -0.2598 3.9244 -103.4644 -109.9396 -113.1343 11.6208 5.5056 2.2026 5.3817 -1.0935 -4.2882 11.6208 5.5056 2.2026 -8.0468 -48.6669 32.8406 24.9715 -52.9509 22.4694 2.7389 9.7194 3.0980 6.7214 -5800.4216 -1581.8397 -522.1422 -32.9646 249.8018 -23.9705 113.2792 25.7936 120.2837 -1286.8782 -1232.0999 -369.8185 63.7749 16.7110 -42.6688 0 -799.0668325 2.738E-9 3.423E-5 4.0011608,-0.8129824,-3.1881784,8.6398101,4.093315,1.6376032 C01 [X(C15H16N4)] 0.9834162 -1.1858788 -0.1022186 @ -0.000033317 -0.000121815 0.000054503 -0.000006151 0.000072798 -0.000005540 -0.000107351 0.000069769 -0.000033532 0.000112402 -0.000084241 0.000035636 0.000020072 0.000043286 -0.000068559 0.000009216 -0.000053032 0.000077744 0.000073934 -0.000053775 0.000040432 -0.000003244 -0.000020143 0.000009511 0.000020314 -0.000015959 -0.000032743 -0.000067216 0.000035906 -0.000012817 -0.000092150 0.000034991 -0.000055039 -0.000006196 0.000058402 -0.000018929 0.000009403 -0.000008048 0.000008884 0.000019140 -0.000019927 0.000005886 0.000031293 -0.000006861 0.000016788 -0.000006428 0.000016239 -0.000002194 -0.000000996 -0.000004474 0.000002922 -0.000014592 0.000007156 -0.000001708 0.000001560 -0.000012660 -0.000000957 0.000000856 0.000014900 -0.000002537 -0.000001635 0.000005380 -0.000011691 -0.000006462 0.000000485 -0.000033778 0.000021964 0.000047382 0.000001519 -0.000006739 -0.000000370 0.000002120 0.000007963 0.000011630 0.000001895 0.000005920 0.000004874 -0.000015649 0.000008866 -0.000009922 0.000009270 0.000015316 -0.000008890 0.000018331 -0.000002645 0.000000792 -0.000005071 -0.000000020 -0.000007977 0.000008070 0.000005707 -0.000004088 -0.000002132 -0.000003802 0.000001575 -0.000004122 0.000000401 -0.000006914 0.000002089 0.000003585 0.000000414 0.000006090 -0.000008966 0.000013116 0.000005308 236.18729999999988 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131493 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10152.inp" -scrdir="/scratch/" chk=000131493-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 000131493 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000053 0.097010 0.029284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.340835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.9124232680 222 520 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397776 0.000000 2.512743 1.448423 0.000000 3.581601 2.243848 1.335499 0.000000 1.512914 2.472194 3.267802 4.373197 0.000000 2.565219 3.129671 3.234479 4.411423 1.550822 0.000000 2.433767 3.720490 4.669141 5.803301 1.531798 2.600070 0.000000 2.483429 1.388231 2.322720 2.319709 3.484313 4.329849 4.617892 0.000000 3.931270 4.494595 4.585284 5.621111 2.576102 1.543778 3.167713 5.534368 0.000000 3.256176 4.427177 5.598097 6.571460 2.549719 3.827581 1.417894 4.974108 4.154247 0.000000 3.280917 4.629551 5.375822 6.631722 2.579090 3.063838 1.418057 5.701635 3.546647 2.437151 0.000000 3.593782 2.227597 2.239647 1.415766 4.498052 4.969077 5.810438 1.428736 6.136526 6.290600 6.831127 0.000000 3.178415 2.569655 3.719527 3.665924 4.089214 5.247841 4.893981 1.413132 6.321668 4.849140 6.084859 2.490649 0.000000 4.474782 5.722354 6.906097 7.913339 3.857077 5.003587 2.462828 6.252566 5.186483 1.411657 2.821876 7.611240 5.995352 0.000000 4.490284 5.878795 6.725692 7.962596 3.876425 4.446864 2.461491 6.844822 4.716667 2.817201 1.413791 8.063284 7.032104 2.443035 0.000000 4.888480 3.579303 3.623660 2.566900 5.766246 6.304491 7.024008 2.472710 7.373261 7.328833 8.123060 1.416350 2.909922 8.620281 9.304975 0.000000 4.985082 6.347446 7.397047 8.533491 4.380760 5.258820 2.849889 7.086956 5.427494 2.447946 2.450943 8.411013 6.998945 1.414742 1.413119 9.531571 0.000000 4.551857 3.752653 4.640569 4.197309 5.418771 6.493565 6.258677 2.395050 7.498933 6.111138 7.480858 2.802226 1.407175 7.213492 8.405628 2.476065 8.293134 0.000000 5.248279 4.143577 4.606820 3.778172 6.126097 6.943289 7.190263 2.790353 7.959373 7.227450 8.382176 2.410043 2.483019 8.423019 9.432818 1.406174 9.456323 1.432830 0.000000 2.094257 2.620937 3.495778 4.348769 1.107598 2.168232 2.153017 3.256245 2.776937 2.625589 3.439255 4.251809 3.691875 4.027249 4.601256 5.370564 4.839640 4.903061 5.616917 0.000000 2.854308 3.558964 3.530423 4.817244 2.191058 1.108524 2.856077 4.894178 2.188412 4.244211 2.808850 5.518370 5.863537 5.245120 4.167819 6.912100 5.218640 7.159314 7.608748 3.090537 0.000000 2.733274 2.766935 2.461090 3.528060 2.166527 1.105129 3.520606 3.913703 2.185320 4.659435 4.091442 4.261439 5.027523 5.929375 5.494645 5.581932 6.282351 6.150968 6.384537 2.507831 1.764552 0.000000 1.030097 2.010030 2.778386 3.951218 2.138519 2.852113 2.713173 3.178354 4.307087 3.707397 3.113489 4.158758 3.914272 4.732628 4.278429 5.484079 4.971217 5.264936 5.918180 2.988217 2.728747 3.086965 0.000000 4.205943 4.594971 4.768755 5.618749 2.828198 2.197839 3.526731 5.408094 1.106732 4.213101 4.226585 5.973118 6.083821 5.321772 5.336715 7.081001 5.810601 7.145535 7.585532 2.573364 3.112767 2.556696 4.800371 0.000000 4.746202 5.165697 4.965122 5.955904 3.533373 2.193176 4.179427 6.252525 1.104700 5.233850 4.349331 6.667109 7.172397 6.213265 5.491502 7.904292 6.328875 8.306369 8.628949 3.779746 2.533611 2.514475 5.012223 1.784234 0.000000 4.305493 5.131965 5.413343 6.522989 2.868107 2.205343 2.882022 6.180322 1.104778 3.772822 3.005647 6.948956 6.820303 4.565775 3.958586 8.195663 4.649201 8.060355 8.669817 3.171679 2.558317 3.113555 4.592186 1.785941 1.787939 0.000000 3.340823 4.248897 5.496474 6.292119 2.734802 4.118834 2.174990 4.517095 4.431956 1.097183 3.430942 5.825475 4.204726 2.176506 3.914372 6.721508 3.441105 5.351162 6.495288 2.373973 4.750763 4.766196 4.030506 4.231186 5.536470 4.243081 0.000000 3.407317 4.640624 5.109624 6.426825 2.800273 2.769503 2.184662 5.873387 3.365128 3.436352 1.096158 6.846713 6.481015 3.917856 2.170126 8.209571 3.437275 7.880629 8.640195 3.810858 2.148161 3.739960 3.032107 4.257311 3.945035 2.951655 4.344181 0.000000 3.035609 2.929042 4.287870 4.507909 3.850846 5.219955 4.327042 2.189815 6.234912 4.064224 5.514462 3.482175 1.093622 5.086579 6.305308 4.003418 6.128039 2.197891 3.485622 3.503340 5.796560 5.231077 3.746281 6.036902 7.183516 6.563065 3.425370 6.057710 0.000000 5.281244 6.434063 7.696888 8.607973 4.725623 5.946696 3.452089 6.775261 6.057796 2.176567 3.917610 8.157480 6.307207 1.095757 3.437742 9.042702 2.180466 7.399679 8.685982 4.708494 6.276546 6.822746 5.622901 6.050143 7.104842 5.447880 2.504211 5.013578 5.327206 0.000000 5.304541 6.680214 7.407301 8.688438 4.753940 5.099840 3.450595 7.726696 5.331774 3.913038 2.176912 8.896541 7.987777 3.437720 1.095850 10.178522 2.178493 9.374193 10.369133 5.566306 4.621633 6.141656 4.933000 6.074216 5.954797 4.525410 5.010209 2.491896 7.285165 4.345910 0.000000 5.779262 4.412737 4.144379 2.887982 6.616603 6.973433 7.949381 3.466576 8.004684 8.330827 9.008572 2.186980 4.003860 9.647165 10.238292 1.093981 10.530738 3.477972 2.192717 6.237099 7.555340 6.137255 6.318065 7.706793 8.420564 8.900803 7.738056 9.011472 5.097303 10.095144 11.082509 0.000000 6.038199 7.402185 8.467742 9.602286 5.476386 6.325026 3.945581 8.103982 6.421407 3.442136 3.444551 9.450032 7.934252 2.182635 2.180959 10.542997 1.095695 9.192647 10.405379 5.913356 6.235917 7.361750 5.976393 6.802235 7.283104 5.571321 4.347564 4.340765 7.009581 2.515335 2.512523 11.557698 0.000000 5.319367 4.698334 5.689968 5.292403 6.125672 7.320883 6.780446 3.396618 8.255409 6.417223 8.022500 3.897543 2.165247 7.383872 8.815222 3.453008 8.536465 1.095749 2.183353 5.561403 8.001157 7.074512 6.028535 7.854570 9.123981 8.730524 5.586669 8.532810 2.530961 7.412838 9.807787 4.366702 9.357446 0.000000 6.336127 5.237277 5.640886 4.710401 7.189673 8.004007 8.229608 3.885018 8.970726 8.187626 9.443949 3.410393 3.458398 9.347283 10.465892 2.168027 10.427617 2.184101 1.095118 6.629603 8.690498 7.423210 7.002447 8.538531 9.627430 9.689914 7.398916 9.726052 4.373228 9.533698 11.415544 2.529067 11.351300 2.490663 0.000000 C15H16N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:9,6,17,14,15,19,18,10,11,16,13,7,5,12,8,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,18.2/rA:35NNN2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s5;s5;s2;s6;s7;s7;s4s8;s8;s10;s11;s12;s14s15;s13;s16s18;s5;s6;s6;s1;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7357667 0.2031911 0.1725069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9500 LenP2D= 30823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -798.738342080633 -798.654167006376 0.084175074257 -798.977976225351 -0.323809218975 -798.986439105216 -0.008462879865 -799.054110549673 -0.067671444457 -799.065800647906 -0.011690098233 -799.066543814031 -0.000743166125 -799.066734745911 -0.000190931880 -799.066759606703 -0.000024860792 -799.066827490263 -0.000067883559 -799.066827184561 0.000000305701 -799.066827835300 -0.000000650739 -799.066828001460 -0.000000166160 -799.066828072542 -0.000000071082 -799.066828075705 -0.000000003163 -799.066828075955 -0.000000000250 -799.066828075991 -0.000000000035 -799.066828076012 -0.000000000021 -799.066828076 18 7.950555357917e+02 -4.498834930621e+03 1.583800143485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922960. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.65D+02 9.26D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.92D+02 2.59D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.83D-01 7.16D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.12D-04 1.73D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D-07 3.45D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.27D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.72D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.022 2.519 195.156 24.567 -21.235 112.251 442.919 12.671 417.811 71.596 -76.200 202.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2713.200S 2017-07-16T10:57:51.000+02:00 -14.09943 -14.06442 -14.04458 -14.03004 -9.95820 -9.94976 -9.94009 -9.92382 -9.92366 -9.92190 -9.92104 -9.91672 -9.91489 -9.91460 -9.91429 -9.91400 -9.91319 -9.89530 -9.88450 -1.00796 -0.90578 -0.80073 -0.78950 -0.76708 -0.71570 -0.70671 -0.68437 -0.68219 -0.67811 -0.62046 -0.59395 -0.56670 -0.55930 -0.55797 -0.54768 -0.52401 -0.50209 -0.47591 -0.47448 -0.44616 -0.42341 -0.42220 -0.41297 -0.40910 -0.40402 -0.39934 -0.39502 -0.38039 -0.36919 -0.35211 -0.34032 -0.33624 -0.33078 -0.32628 -0.32140 -0.31806 -0.31122 -0.30083 -0.29316 -0.28449 -0.27541 -0.24486 -0.23451 -0.23324 -0.23196 -0.21504 -0.20170 -0.08383 -0.05002 -0.04664 -0.03093 -0.01783 0.05490 0.07295 0.08159 0.08796 0.09027 0.09635 0.10004 0.10319 0.11947 0.12027 0.12413 0.13112 0.13536 0.13580 0.14048 0.14809 0.15100 0.16009 0.16823 0.17390 0.17567 0.18691 0.19161 0.20406 0.20572 0.21423 0.21864 0.22316 0.22937 0.23875 0.25063 0.26021 0.26422 0.26853 0.27204 0.27812 0.28103 0.29181 0.29776 0.30580 0.30889 0.32060 0.32892 0.33040 0.33324 0.33552 0.34674 0.35578 0.36195 0.36479 0.36730 0.37774 0.37825 0.38846 0.39553 0.39663 0.39942 0.40240 0.41194 0.41469 0.41957 0.43071 0.43264 0.43712 0.44592 0.45370 0.46391 0.46972 0.47590 0.48686 0.48988 0.50907 0.52699 0.53501 0.54063 0.56792 0.57233 0.58311 0.59795 0.60239 0.60993 0.61126 0.62063 0.62317 0.64735 0.67115 0.67393 0.67595 0.69883 0.70529 0.73911 0.75397 0.76383 0.78449 0.81663 0.84714 0.88974 0.89526 0.90373 0.90745 0.91920 0.93943 0.94886 0.95899 0.96781 0.98375 1.00620 1.02573 1.03568 1.05696 1.07706 1.08121 1.10419 1.11821 1.12531 1.13017 1.14268 1.17534 1.18414 1.22072 1.24803 1.26445 1.31531 1.33583 1.36051 1.37241 1.43891 1.46453 1.47861 1.50512 1.56113 22.25477 22.32197 22.52204 22.53062 22.54683 22.56102 22.56559 22.63175 22.64079 22.65474 22.66375 22.67431 22.67870 22.76167 22.77451 31.39231 31.46233 31.50300 31.54180 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.286711 -0.293539 -0.033140 -0.096645 -0.245184 -0.397572 0.508072 0.338886 -0.690401 -0.410969 -0.394054 -0.023836 -0.326022 -0.228703 -0.241064 -0.277777 -0.238065 -0.191208 -0.218842 0.224286 0.187116 0.257294 0.295955 0.209906 0.220511 0.230616 0.229184 0.232646 0.261578 0.227747 0.227324 0.252221 0.231239 0.228154 0.230998 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 N N N N C C C C C C C C C C C C C C C 0.009244 -0.293539 -0.033140 -0.096645 -0.020898 0.046837 0.508072 0.338886 -0.029368 -0.181785 -0.161408 -0.023836 -0.064445 -0.000956 -0.013740 -0.025556 -0.006826 0.036946 0.012156 0.00000 -9.24650187e-01 -1.19566170e+00 3.14983885e-01 2.53021904e+02 2.51904695e+00 1.95156375e+02 2.45668125e+01 -2.12349086e+01 1.12250624e+02 -7.4251 -3.5006 -0.0004 0.0003 0.0004 3.9071 7.5295 15.9596 37.6936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8722 15.8607 37.6863 55.0449 89.5007 110.6383 168.8447 184.6261 201.6736 220.2579 246.7236 256.5443 264.6202 323.1372 402.0860 411.9169 429.7151 442.8530 479.7595 516.9449 521.6968 559.4653 584.4654 597.0474 616.8519 619.6891 633.6154 704.0146 727.8097 749.4153 756.8480 767.6074 769.5913 785.1900 845.1137 854.8123 865.3589 880.3180 902.9600 907.1880 923.3841 951.6984 977.2467 985.2457 991.1527 996.5215 999.7808 1016.0049 1026.0153 1054.9991 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