Gaussian 09 GINC-KIMIK2030 CBGUSER 000206689 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25687.inp" -scrdir="/scratch/" chk=000206689.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206689 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 14 14 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 4 6 5 11 12 7 5 8 7 9 18 19 10 20 21 22 13 14 23 24 25 26 27 28 29 30 31 15 32 16 33 17 34 17 35 36 1.3999 1.3769 1.4679 1.4292 1.4733 1.4736 1.3567 1.407 1.5033 1.4336 1.5279 1.105 1.1041 1.5006 1.1074 1.1057 1.1024 1.4183 1.415 1.1029 1.1042 1.1062 1.1185 1.103 1.1073 1.1028 1.1189 1.1074 1.4106 1.0965 1.4139 1.0978 1.4154 1.0959 1.4126 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 4 5 5 11 1 1 1 5 2 2 4 1 1 1 9 9 18 3 3 5 4 4 4 20 20 21 6 6 13 7 7 7 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 11 12 12 7 5 8 8 4 7 7 9 18 19 18 19 19 5 10 10 20 21 22 21 22 22 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 113.241 117.7195 128.9065 116.7731 117.0271 114.686 103.8895 105.4453 123.7742 130.7585 128.5082 125.4406 106.0498 113.5311 109.2083 105.2244 110.1299 110.5541 107.9535 111.3725 121.4673 127.1602 111.6931 112.153 110.061 107.2586 107.7261 107.7528 119.9981 120.7886 119.2084 109.0215 111.4092 111.4605 109.3689 108.0245 107.4757 113.8712 109.4991 109.6323 107.9576 107.5509 108.1621 109.4493 114.016 109.7 107.9516 108.1813 107.368 120.2841 119.0117 120.7017 120.5712 119.6908 119.7379 120.266 119.8185 119.9153 119.9699 119.9554 120.0747 119.7 120.154 120.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 3 3 6 6 3 3 3 4 4 4 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 1 8 8 1 1 1 5 5 5 2 2 4 4 1 1 18 18 19 19 3 3 3 5 5 5 6 6 14 14 6 6 13 13 9 9 32 32 9 9 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 7 7 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 7 5 8 5 8 9 18 19 9 18 19 4 7 4 7 26 27 28 26 27 28 29 30 31 29 30 31 5 10 2 7 2 7 20 21 22 20 21 22 3 10 3 10 13 14 13 14 13 14 23 24 25 23 24 25 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 0.3546 176.5375 -0.459 177.9966 -176.1158 2.3398 -94.8093 141.8781 26.2131 80.6822 -42.6304 -158.2954 -68.7013 111.7801 72.791 -106.7276 78.1214 -42.834 -161.3495 -64.2595 174.7851 56.2696 40.2397 -80.77 158.789 -177.4789 61.5114 -58.9296 -0.1034 179.9107 -179.2295 0.3624 2.4653 -177.9428 -83.4531 36.9918 156.9358 94.5814 -144.9737 -25.0296 179.4437 -0.5714 -0.1643 179.8206 57.427 -123.3809 -179.7665 -0.5744 -60.5535 118.6387 -168.5279 -47.7325 72.3152 11.4885 132.284 -107.6683 179.2137 -1.3641 0.0089 179.431 -179.0318 0.8363 0.1666 -179.9653 -0.1817 -179.9902 -179.594 0.5975 -0.1694 179.9035 179.9626 0.0355 0.1791 -179.8505 179.9874 -0.0422 -0.0042 -179.9747 179.9228 -0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9002 LenP2D= 29318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00118 0.00194 0.00275 0.00334 0.00627 0.00701 0.01208 0.01279 0.01366 0.01446 0.01528 0.01707 0.01876 0.01899 0.01906 0.01909 0.01920 0.01946 0.02717 0.02881 0.04204 0.04821 0.04980 0.06313 0.06907 0.07031 0.07053 0.07117 0.07243 0.07357 0.07444 0.07501 0.09982 0.13371 0.14938 0.15140 0.15816 0.15842 0.15880 0.15927 0.15986 0.16000 0.16003 0.16004 0.16004 0.16020 0.16090 0.16145 0.16263 0.16437 0.16841 0.19063 0.20407 0.21727 0.21984 0.22043 0.22390 0.22462 0.23501 0.24578 0.24748 0.25365 0.25825 0.28189 0.29761 0.31672 0.31713 0.32264 0.32627 0.32851 0.32931 0.32989 0.33010 0.33078 0.33199 0.33241 0.33292 0.33394 0.33460 0.33541 0.33658 0.33929 0.34084 0.34141 0.34142 0.34145 0.35334 0.35903 0.37835 0.39720 0.39746 0.39898 0.41249 0.42702 0.43358 0.43430 0.43754 0.44002 0.46331 0.51202 0.56051 RFO step: Lambda=-1.65928404D-08. 1 2 3 0.00134081 0.00000201 0.00000000 0.00000192 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.64456 2.62851 2.77030 2.68993 2.77379 2.77992 2.58318 2.67984 2.84058 2.72390 2.88875 2.09150 2.08742 2.83748 2.09221 2.09192 2.07942 2.68023 2.67520 2.08810 2.09332 2.08405 2.11112 2.08423 2.09478 2.08407 2.11151 2.09232 2.66825 2.07181 2.67279 2.07433 2.67504 2.07111 2.67057 2.07104 2.07082 1.96869 2.06909 2.24400 2.09131 2.05746 2.00707 1.82312 1.84502 2.13188 2.30627 2.26366 2.17347 1.84580 1.98782 1.91686 1.83147 1.91719 1.92734 1.87872 1.94199 2.11475 2.22644 1.96016 1.94350 1.92532 1.86985 1.88647 1.87517 2.10154 2.10231 2.07897 1.92013 1.95547 1.92661 1.87289 1.90873 1.87848 1.99285 1.91285 1.91359 1.88799 1.86752 1.88580 1.91917 1.97403 1.91849 1.88103 1.88648 1.88212 2.10020 2.08032 2.10266 2.10541 2.08808 2.08970 2.09944 2.09086 2.09288 2.09434 2.09329 2.09555 2.08801 2.09756 2.09762 -0.01336 3.07612 0.01767 -3.11985 -3.06537 0.08030 -1.85880 2.26587 0.25100 1.22134 -0.93718 -2.95205 -0.70469 2.40914 1.89041 -1.27895 1.57150 -0.54944 -2.61663 -1.03860 3.12365 1.05646 0.67363 -1.43009 2.74846 -2.98863 1.19084 -0.91380 0.00358 -3.13415 3.10360 -0.01422 -0.04264 3.12272 -1.20026 0.89685 2.97728 1.94662 -2.23945 -0.15903 -3.11261 0.02482 0.00678 -3.13897 0.79485 -2.37622 2.95320 -0.21788 -1.26050 1.85161 2.48915 -1.71219 0.38107 -0.64791 1.43393 -2.75600 3.11162 -0.03383 -0.00088 3.13686 -3.10723 0.03525 0.00526 -3.13545 -0.00355 3.14151 -3.14124 0.00382 -0.00520 3.14109 3.13550 -0.00139 0.00363 -3.13996 -3.14144 -0.00183 0.00073 -3.13888 3.13760 -0.00200 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00011 0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 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-0.00013 0.00125 0.00140 0.00130 0.00141 0.00156 0.00147 0.00003 0.00011 0.00001 0.00010 0.00018 0.00011 -0.00001 -0.00007 0.00009 0.00002 -0.00090 -0.00097 -0.00098 -0.00099 -0.00106 -0.00107 0.00004 -0.00004 0.00010 0.00003 -0.00002 0.00001 -0.00009 -0.00005 -0.00001 -0.00009 0.00007 -0.00001 -0.00002 0.00006 -0.00006 0.00002 -0.00010 -0.00003 -0.00002 0.00005 0.00011 0.00004 0.00004 -0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00002 0.00008 0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 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-0.00044 -0.00004 -0.00012 -0.00004 0.00002 -0.00036 -0.00029 0.00371 0.00385 0.00377 0.00407 0.00421 0.00412 0.00008 0.00017 0.00001 0.00010 -0.00022 -0.00014 -0.00036 -0.00028 -0.00030 -0.00023 -0.00001 -0.00005 -0.00007 -0.00011 -0.00014 -0.00017 0.00003 0.00001 -0.00004 -0.00006 -0.00005 -0.00002 0.00003 0.00006 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00005 0.00001 -0.00005 -0.00001 -0.00004 0.00000 2.64454 2.62845 2.77029 2.68988 2.77362 2.77990 2.58321 2.67989 2.84056 2.72388 2.88877 2.09149 2.08741 2.83748 2.09220 2.09196 2.07940 2.68023 2.67522 2.08807 2.09334 2.08405 2.11117 2.08425 2.09479 2.08406 2.11153 2.09234 2.66825 2.07181 2.67279 2.07433 2.67505 2.07111 2.67057 2.07104 2.07082 1.96871 2.06917 2.24389 2.09147 2.05748 2.00717 1.82313 1.84501 2.13199 2.30618 2.26352 2.17360 1.84581 1.98780 1.91678 1.83155 1.91716 1.92735 1.87877 1.94196 2.11476 2.22646 1.96021 1.94353 1.92519 1.86992 1.88648 1.87516 2.10154 2.10230 2.07898 1.92012 1.95548 1.92663 1.87287 1.90878 1.87845 1.99288 1.91291 1.91362 1.88794 1.86744 1.88581 1.91918 1.97401 1.91856 1.88101 1.88651 1.88206 2.10018 2.08031 2.10270 2.10540 2.08809 2.08970 2.09945 2.09085 2.09288 2.09433 2.09330 2.09555 2.08801 2.09755 2.09761 -0.01331 3.07600 0.01762 -3.11962 -3.06523 0.08071 -1.85769 2.26709 0.25215 1.22226 -0.93615 -2.95109 -0.70501 2.40875 1.89068 -1.27875 1.57147 -0.54948 -2.61673 -1.03917 3.12307 1.05582 0.67253 -1.43115 2.74744 -2.98915 1.19035 -0.91424 0.00354 -3.13428 3.10356 -0.01420 -0.04300 3.12243 -1.19655 0.90071 2.98104 1.95069 -2.23524 -0.15490 -3.11254 0.02499 0.00680 -3.13887 0.79464 -2.37636 2.95284 -0.21816 -1.26080 1.85139 2.48914 -1.71224 0.38100 -0.64802 1.43379 -2.75616 3.11165 -0.03382 -0.00092 3.13679 -3.10728 0.03523 0.00528 -3.13539 -0.00354 3.14150 -3.14121 0.00384 -0.00518 3.14110 3.13549 -0.00141 0.00367 -3.13996 -3.14138 -0.00182 0.00067 -3.13889 3.13756 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.009426 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543050e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 4 6 5 11 12 7 5 8 7 9 18 19 10 20 21 22 13 14 23 24 25 26 27 28 29 30 31 15 32 16 33 17 34 17 35 36 1.3994 1.3909 1.466 1.4235 1.4678 1.4711 1.367 1.4181 1.5032 1.4414 1.5287 1.1068 1.1046 1.5015 1.1071 1.107 1.1004 1.4183 1.4157 1.105 1.1077 1.1028 1.1172 1.1029 1.1085 1.1028 1.1174 1.1072 1.412 1.0964 1.4144 1.0977 1.4156 1.096 1.4132 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 4 5 5 11 1 1 1 5 2 2 4 1 1 1 9 9 18 3 3 5 4 4 4 20 20 21 6 6 13 7 7 7 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 6 11 12 12 7 5 8 8 4 7 7 9 18 19 18 19 19 5 10 10 20 21 22 21 22 22 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 112.7977 118.55 128.5718 119.8233 117.8837 114.9965 104.4569 105.7119 122.1479 132.1396 129.6982 124.5306 105.7567 113.8938 109.8282 104.9354 109.8466 110.4287 107.6425 111.2678 121.1663 127.5655 112.3091 111.3546 110.3125 107.1343 108.087 107.4394 120.4094 120.4535 119.1159 110.0156 112.0402 110.3867 107.3089 109.3624 107.629 114.1818 109.5984 109.6407 108.1737 107.0011 108.0487 109.9605 113.1037 109.9217 107.7751 108.0873 107.8376 120.3325 119.1935 120.4736 120.6309 119.6383 119.7308 120.2889 119.7975 119.9133 119.9969 119.9365 120.0661 119.634 120.1814 120.1846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 3 3 6 6 3 3 3 4 4 4 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 1 1 1 1 8 8 1 1 1 5 5 5 2 2 4 4 1 1 18 18 19 19 3 3 3 5 5 5 6 6 14 14 6 6 13 13 9 9 32 32 9 9 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 7 7 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 7 5 8 5 8 9 18 19 9 18 19 4 7 4 7 26 27 28 26 27 28 29 30 31 29 30 31 5 10 2 7 2 7 20 21 22 20 21 22 3 10 3 10 13 14 13 14 13 14 23 24 25 23 24 25 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -0.7657 176.2487 1.0125 -178.7542 -175.6327 4.6006 -106.5012 129.8247 14.381 69.9777 -53.6964 -169.14 -40.3759 138.0333 108.3126 -73.2782 90.0402 -31.4804 -149.9221 -59.5071 178.9722 60.5305 38.5964 -81.938 157.4753 -171.2357 68.2299 -52.3568 0.2054 -179.5738 177.8234 -0.8149 -2.4431 178.9186 -68.7698 51.3858 170.5854 111.5331 -128.3113 -9.1117 -178.3395 1.4221 0.3887 -179.8496 45.5417 -136.1475 169.2058 -12.4834 -72.2211 106.0896 142.618 -98.1014 21.8335 -37.1224 82.1582 -157.9069 178.2827 -1.9381 -0.0505 179.7287 -178.0312 2.0197 0.3013 -179.6479 -0.2036 179.9951 -179.9799 0.2187 -0.2982 179.9715 179.6509 -0.0794 0.2078 -179.9062 -179.991 -0.1051 0.0415 -179.8444 179.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615951 0.000000 1.399853 3.673365 0.000000 1.376888 2.554704 2.318737 0.000000 2.215286 1.429198 2.305078 1.407044 0.000000 1.467864 5.025271 2.454742 2.566931 3.658265 0.000000 2.170696 2.544407 1.356671 2.269447 1.433611 3.555164 0.000000 2.541080 3.278782 3.751494 1.503295 2.646050 3.136713 3.753109 0.000000 2.505972 5.717454 3.352089 3.359075 4.432620 1.527893 4.376818 3.671315 0.000000 3.618581 3.168943 2.493539 3.733687 2.627909 4.914337 1.500585 5.182030 5.669716 0.000000 4.415183 1.473292 4.610793 3.271820 2.471879 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15927 0.83094 0.83372 0.71970 1.00600 0.93556 1.11081 0.16529 0.07239 0.34284 1.15916 0.83111 0.80587 0.77016 0.97439 1.18374 0.91015 0.14691 0.35735 0.06736 1.16001 0.83000 0.90151 0.83818 0.98173 0.88969 0.96670 0.14260 0.09464 0.28141 1.17433 0.81410 0.75953 0.26507 0.86472 0.88691 0.83202 -0.00214 -0.11127 0.14289 1.17427 0.81403 0.74269 0.43290 0.84844 0.89608 0.86832 0.03266 -0.00578 0.19823 1.17426 0.81415 0.73082 0.70802 0.78676 0.97917 0.89684 0.06658 0.25426 0.14226 1.17438 0.81399 0.76674 0.34617 0.84302 0.92189 0.81134 0.02665 -0.00248 0.18648 1.17416 0.81434 0.72238 0.70795 0.94009 0.87082 0.93111 0.22708 0.16117 0.22063 1.17441 0.81402 0.75869 0.37431 0.84386 0.89544 0.84068 0.00760 -0.18388 -0.00900 1.17417 0.81434 0.72401 0.70182 0.92126 0.89250 0.92721 0.21882 0.17985 0.21926 1.17431 0.81433 0.73269 0.70187 0.94649 0.91842 0.80454 0.22318 0.20367 0.11200 1.17431 0.81432 0.73273 0.69766 0.86371 0.90260 0.90199 0.16304 0.18972 0.19223 1.17439 0.81404 0.75331 0.56211 0.86083 0.90863 0.84274 0.15721 0.19341 0.10379 1.17440 0.81406 0.75217 0.54987 0.85736 0.89813 0.85576 0.14144 0.17541 0.20853 1.17442 0.81414 0.75601 0.52155 0.84858 0.90115 0.85335 0.07823 0.10621 0.16728 1.17442 0.81416 0.75593 0.51811 0.85565 0.90506 0.84316 0.14424 0.12512 0.08519 1.17442 0.81418 0.75578 0.53213 0.86205 0.88486 0.85461 0.17747 0.01593 0.16947 0.51406 0.27667 0.50741 0.23673 0.50589 0.24144 0.50951 0.27097 0.50913 0.24960 0.50649 0.24536 0.50819 0.26113 0.50844 0.26165 0.51172 0.29775 0.51261 0.25060 0.51309 0.27199 0.51257 0.25033 0.51173 0.30571 0.51315 0.26867 0.51175 0.21925 0.51630 0.26003 0.51591 0.25699 0.51615 0.25803 0.51590 0.25525 0.4398 2.8983 0.4491 2.9657 -96.7481 -98.6115 -99.5514 -0.4836 1.4786 -4.8685 1.5556 -0.3079 -1.2477 -0.4836 1.4786 -4.8685 31.7055 0.7018 -0.0310 18.6521 18.0609 24.7457 19.6275 -0.5969 3.2677 -7.7487 -4756.2204 -1153.9513 -708.3156 -73.8519 107.7255 -83.2733 -53.7598 -29.1473 -40.6539 -960.5558 -886.5708 -312.2410 -5.1216 -0.8857 -48.9071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.637971 0.000000 1.399442 3.676216 0.000000 1.390946 2.572155 2.324147 0.000000 2.239213 1.423451 2.318555 1.418108 0.000000 1.465978 5.043878 2.463433 2.574209 3.678053 0.000000 2.186818 2.535748 1.366960 2.280108 1.441424 3.573817 0.000000 2.533643 3.336254 3.746572 1.503171 2.670390 3.108914 3.768336 0.000000 2.510237 5.674226 3.467700 3.288146 4.424888 1.528663 4.457806 3.486063 0.000000 3.631292 3.163919 2.499526 3.747850 2.640331 4.929431 1.501528 5.206050 5.784173 0.000000 4.420326 1.467827 4.740737 3.170827 2.501786 5.670034 3.755575 3.383932 5.979967 4.445992 0.000000 4.572425 1.471068 4.475429 3.588395 2.479695 5.976420 3.284575 4.265744 6.834197 3.548457 2.478591 0.000000 3.010614 5.679060 3.573689 3.709054 4.523232 2.557994 4.412630 4.145783 1.418316 5.545036 5.898176 6.981225 0.000000 3.702728 6.706290 4.806359 4.262592 5.547833 2.556277 5.765835 3.985969 1.415656 7.145196 6.832697 7.843310 2.443288 0.000000 4.375477 6.706150 4.948355 4.895912 5.694878 3.856833 5.685606 5.087556 2.455204 6.745305 6.684275 8.087195 1.411977 2.820275 0.000000 4.882525 7.601770 5.904717 5.333408 6.544095 3.859749 6.794534 4.964621 2.458636 8.116563 7.528246 8.847950 2.826505 1.414380 2.445264 0.000000 5.156674 7.604032 5.966170 5.601749 6.609645 4.370503 6.763407 5.447698 2.842213 7.946103 7.463134 8.959613 2.452287 2.448723 1.415572 1.413207 0.000000 2.115361 5.402189 3.245874 2.874484 4.122327 1.106775 4.234310 3.002295 2.170383 5.632686 5.990549 6.183502 3.458083 2.639455 4.621889 4.049871 4.861868 0.000000 2.050359 5.659936 2.441808 3.384522 4.241563 1.104616 3.761772 4.140176 2.176180 4.910977 6.456392 6.497852 2.953410 3.191704 4.251108 4.422647 4.851651 1.784989 0.000000 2.942299 4.001375 4.202040 2.179173 3.348233 3.209097 4.351287 1.107147 3.068835 5.787228 3.770237 5.119825 3.611725 3.375357 4.315561 4.126767 4.546386 3.219122 4.301154 0.000000 2.817422 4.170450 4.112850 2.167216 3.417534 3.027561 4.350734 1.106997 3.596275 5.808609 4.359872 4.866962 4.571296 3.862718 5.544661 4.982477 5.724920 2.530314 4.021186 1.781398 0.000000 3.426645 3.010845 4.465647 2.149127 2.841514 4.179114 4.174488 1.100381 4.553602 5.478223 2.781514 3.789307 5.095982 5.008330 5.955331 5.887027 6.315203 4.042983 5.177347 1.786917 1.779442 0.000000 4.283142 2.920726 3.327070 4.129021 2.846247 5.642178 2.147399 5.482937 6.317622 1.104973 4.016474 3.357913 5.922622 7.660008 6.992432 8.519103 8.229130 6.369007 5.753800 5.992202 6.234757 5.597035 0.000000 4.196032 3.494632 3.106394 4.262298 3.139622 5.482603 2.174855 5.667018 6.525456 1.107737 4.899781 3.413485 6.453575 7.846646 7.714558 8.917083 8.861982 6.038104 5.409903 6.397976 6.144168 5.853780 1.782244 0.000000 3.955911 4.180925 2.629888 4.391524 3.493610 5.051582 2.150473 5.887419 5.831833 1.102834 5.382355 4.650725 5.462859 7.236533 6.626487 8.154644 7.893463 5.869215 4.825730 6.361693 6.452136 6.300620 1.801455 1.784176 0.000000 4.776337 2.178525 5.332842 3.407139 3.082220 5.901638 4.476312 3.161706 6.222277 5.315079 1.117155 2.815107 6.341404 6.890693 7.099195 7.600492 7.697770 6.026702 6.784216 3.594634 4.011769 2.268862 5.001703 5.659499 6.284968 0.000000 4.159234 2.111164 4.570507 3.022140 2.626148 5.280754 3.777528 3.191338 5.333060 4.594238 1.102930 3.417022 5.095446 6.162046 5.744506 6.715270 6.529051 5.711049 6.103805 3.266664 4.275498 2.823607 4.181345 5.257529 5.379599 1.798082 0.000000 5.409587 2.115919 5.560529 4.223798 3.367555 6.701136 4.440257 4.488788 6.978385 4.820251 1.108509 2.749482 6.767031 7.859741 7.477184 8.485292 8.312123 7.070943 7.438246 4.825673 5.457937 3.836030 4.165650 5.228419 5.755711 1.789135 1.789646 0.000000 4.502567 2.118480 4.134341 3.809518 2.633515 5.909013 2.955559 4.744307 6.929103 2.941571 3.414702 1.102842 7.092554 8.030060 8.298034 9.117779 9.239735 6.151505 6.253699 5.652204 5.232042 4.472311 2.956324 2.529309 4.017146 3.848283 4.219140 3.700536 0.000000 4.818155 2.168531 4.965006 3.739063 2.984702 6.105665 3.959614 4.092399 7.020200 4.447188 2.865591 1.117365 7.364011 7.884665 8.476798 8.938722 9.208450 6.112382 6.701461 5.041753 4.511667 3.473097 4.403999 4.227814 5.535032 2.755445 3.849884 3.266479 1.793641 0.000000 5.564832 2.121302 5.391540 4.554136 3.377376 6.989295 4.110451 5.163675 7.755631 4.095086 2.693649 1.107210 7.780736 8.772040 8.806521 9.699449 9.717333 7.243209 7.512815 5.928604 5.838501 4.572654 3.635733 3.945347 5.174629 3.077642 3.703765 2.497159 1.788960 1.797873 0.000000 2.755538 5.157035 2.909439 3.509054 4.004678 2.750936 3.657355 4.306116 2.174978 4.624044 5.527560 6.442448 1.096355 3.434044 2.183074 3.922842 3.448154 3.806179 2.964075 3.969950 4.859160 5.180790 4.979902 5.586409 4.460512 6.135854 4.776176 6.315376 6.465030 6.963269 7.194442 0.000000 3.988386 7.018774 5.185203 4.495483 5.868099 2.757648 6.157838 4.034869 2.178514 7.585592 7.192878 8.018460 3.438758 1.097686 3.917949 2.178366 3.441437 2.382661 3.383496 3.585503 3.612219 5.031403 8.173109 8.167008 7.745653 7.113976 6.646526 8.265896 8.190394 7.917208 8.999840 4.340634 0.000000 5.052235 7.016156 5.411694 5.521849 6.110088 4.732037 6.018755 5.834401 3.446156 6.898479 6.939716 8.435579 2.175518 3.916254 1.095983 3.438827 2.180000 5.588618 5.040823 5.070828 6.416076 6.615933 7.024259 7.934617 6.698745 7.469520 5.944169 7.608163 8.648722 8.936909 9.057203 2.512628 5.013928 0.000000 5.817070 8.482068 6.906937 6.197124 7.467263 4.734099 7.796463 5.639109 3.449032 9.152616 8.331935 9.694724 3.922442 2.179144 3.440200 1.095945 2.179481 4.731829 5.295201 4.779550 5.531866 6.502233 9.559656 9.922538 9.218957 8.296187 7.535489 9.296382 10.005338 9.700001 10.551173 5.018769 2.505673 4.346820 0.000000 6.223088 8.485769 6.999459 6.604692 7.569101 5.466295 7.747647 6.383536 3.938044 8.881958 8.227589 9.875440 3.445120 3.442990 2.182754 2.180658 1.095831 5.937458 5.924771 5.415108 6.689002 7.181828 9.096220 9.833650 8.804514 8.454850 7.239194 9.014393 10.202146 10.138899 10.580506 4.354262 4.347564 2.513046 2.513244 0.000000 0.9071880 0.2523733 0.2350884 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= 204 204 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8988 LenP2D= 29263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.855694658209 -707.962177474570 -0.106482816361 -708.085309026695 -0.123131552124 -707.632684327584 0.452624699111 -708.096819227388 -0.464134899805 -708.147435560641 -0.050616333253 -708.147929027015 -0.000493466374 -708.147970030406 -0.000041003391 -708.147977670362 -0.000007639956 -708.148112373787 -0.000134703426 -708.148112540483 -0.000000166696 -708.148112697737 -0.000000157254 -708.148112850606 -0.000000152869 -708.148112873935 -0.000000023328 -708.148112874531 -0.000000000596 -708.148112874586 -0.000000000055 -708.148112874628 -0.000000000042 -708.148112875 17 7.046201820116e+02 -3.999600030467e+03 1.409806403748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73020050e-01 1.14028321e+00 1.76688010e-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 36 7 7 7 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 1 1 1 0.010301198 -0.000403242 -0.005375110 -0.001838932 0.000170359 0.001050442 0.005672535 0.000446916 -0.003255458 0.002543929 0.006319842 0.000268025 -0.007627059 -0.001200927 0.003310320 0.000815597 0.000331784 -0.000636253 -0.008675088 -0.004852444 0.003975243 -0.000016202 0.000032822 -0.000132300 -0.000319208 0.000238024 -0.000454227 -0.001145446 -0.000535158 0.000498685 -0.000415992 -0.000092846 -0.000183731 -0.000101238 -0.000182232 0.000406270 -0.000624794 -0.000321881 -0.000065752 -0.000059207 0.000270725 -0.000536822 0.000381868 -0.000247979 0.000544746 0.000504643 0.000347036 0.000273251 0.000353121 0.000036617 0.000308151 0.000134617 -0.000032309 -0.000234203 0.000341655 0.000104455 0.000157459 0.000075333 -0.000171081 -0.000329701 -0.000302216 -0.000036530 0.000025470 0.000176858 -0.000180843 0.000216228 -0.000152116 -0.000245972 0.000161859 -0.000080346 0.000050905 0.000049414 -0.000026500 -0.000060168 -0.000042182 0.000095758 0.000063730 0.000029777 -0.000032390 -0.000079834 0.000034645 -0.000002622 0.000099413 0.000042831 -0.000101058 -0.000130311 0.000023045 0.000044901 0.000073032 -0.000160347 -0.000025971 0.000158101 0.000024945 0.000054590 0.000014895 -0.000035924 -0.000023311 -0.000019442 -0.000015645 0.000034703 0.000012388 0.000030359 0.000029185 0.000010534 0.000022872 0.000009205 0.000011621 0.000003618 0.010301198 0.001974435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.149640171570 -708.149645332211 -0.000005160641 -708.149645307633 0.000000024578 -708.149645340349 -0.000000032716 -708.149645342491 -0.000000002142 -708.149645342806 -0.000000000314 -708.149645342800 0.000000000005 -708.149645342829 -0.000000000028 -708.149645343 8 7.045121150096e+02 -3.997790516405e+03 1.408958918118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -14.051505 -13.996554 -13.991743 -9.940340 -9.926940 -9.917631 -9.912254 -9.911827 -9.910163 -9.909070 -9.908488 -9.907705 -9.907314 -9.905925 -9.903436 -9.899340 -9.877901 -0.940303 -0.834725 -0.784870 -0.759236 -0.715621 -0.687129 -0.675114 -0.647447 -0.639234 -0.633965 -0.604851 -0.568701 -0.547303 -0.528406 -0.499764 -0.482509 -0.462824 -0.444899 -0.427178 -0.415419 -0.406624 -0.397591 -0.391798 -0.389518 -0.376396 -0.372937 -0.367610 -0.361378 -0.359216 -0.355494 -0.338575 -0.337326 -0.327931 -0.325208 -0.321262 -0.316832 -0.312388 -0.301925 -0.298967 -0.227896 -0.224039 -0.223715 -0.207328 -0.193445 -0.145739 -0.041550 -0.039474 -0.006063 0.042668 0.070352 0.081263 0.088552 0.096260 0.101481 0.103596 0.115888 0.118156 0.125170 0.130212 0.130884 0.134115 0.142740 0.148447 0.151920 0.154770 0.159676 0.162190 0.170437 0.174849 0.179809 0.189722 0.192724 0.196105 0.199499 0.208294 0.217979 0.223488 0.230478 0.236394 0.238152 0.242341 0.259850 0.267302 0.271623 0.277095 0.287358 0.289811 0.296661 0.298344 0.305982 0.315074 0.327046 0.331692 0.338353 0.344731 0.353395 0.360472 0.366214 0.373286 0.382301 0.383326 0.388894 0.396265 0.397768 0.404765 0.411057 0.413166 0.423220 0.428972 0.437237 0.441721 0.451996 0.474995 0.485358 0.494772 0.501896 0.515163 0.525760 0.529222 0.551040 0.560637 0.582241 0.606032 0.609671 0.620189 0.630410 0.645001 0.655135 0.661242 0.684995 0.704940 0.706730 0.738718 0.760881 0.793660 0.839010 0.848972 0.871373 0.878854 0.892912 0.906316 0.919159 0.928290 0.945257 0.949462 0.979668 0.998651 1.016223 1.027714 1.036838 1.050357 1.060621 1.065958 1.088364 1.104649 1.113295 1.119737 1.130785 1.147029 1.164444 1.170310 1.180093 1.187652 1.215920 1.261662 1.271739 1.274316 1.312583 1.336577 1.366523 1.449746 1.483472 1.497140 1.613023 22.299978 22.387675 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0.71627 0.94038 0.87307 0.92999 0.22938 0.16482 0.21226 1.17442 0.81402 0.75847 0.38105 0.85521 0.86186 0.86205 -0.02196 -0.09199 -0.06762 1.17418 0.81435 0.72385 0.70676 0.91397 0.89464 0.92945 0.21074 0.18954 0.21786 1.17429 0.81436 0.73273 0.69852 0.95317 0.88599 0.83524 0.23403 0.17174 0.13585 1.17430 0.81432 0.73253 0.70426 0.81883 0.94092 0.91239 0.12367 0.22013 0.18953 1.17439 0.81404 0.75237 0.56107 0.87888 0.86685 0.86686 0.16872 0.20531 0.08051 1.17439 0.81407 0.75109 0.55516 0.86659 0.86507 0.88068 0.12955 0.19350 0.20567 1.17442 0.81414 0.75605 0.52239 0.85820 0.86195 0.88208 0.05109 0.13699 0.16271 1.17442 0.81416 0.75591 0.51907 0.87010 0.86711 0.86562 0.15239 0.15892 0.04027 1.17442 0.81418 0.75550 0.53289 0.87220 0.85167 0.87770 0.15621 0.07431 0.13492 0.51335 0.27270 0.50602 0.23517 0.50652 0.24060 0.50830 0.26711 0.51086 0.24328 0.50674 0.25570 0.50908 0.26944 0.50780 0.25563 0.51272 0.30109 0.51205 0.25266 0.51246 0.26690 0.51383 0.24774 0.51045 0.28990 0.51335 0.27314 0.51253 0.22397 0.51620 0.25604 0.51590 0.25677 0.51612 0.25784 0.51586 0.25538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N 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 H H H -0.184000 -0.192865 -0.103410 0.364567 0.012134 -0.538519 0.113996 -0.776303 0.474498 -0.775335 -0.635919 -0.630888 -0.369001 -0.435778 -0.220024 -0.217979 -0.244006 0.213953 0.258804 0.252877 0.224596 0.245858 0.237559 0.221488 0.236569 0.186193 0.235293 0.220639 0.238431 0.199650 0.213517 0.263501 0.227755 0.227338 0.226044 0.228765 0.00000 2.97746357e-02 1.08652336e+00 3.01371655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0757 2.7617 0.7660 2.8669 -92.7379 -100.5069 -99.8133 1.4576 0.0901 -4.5469 4.9481 -2.8209 -2.1272 1.4576 0.0901 -4.5469 19.1767 -4.9643 5.8026 12.7986 15.8987 19.4112 24.5175 1.2376 2.1140 -11.4807 -4758.6265 -1064.0467 -757.0337 -79.1718 54.9050 -172.7191 -106.8236 -47.5083 -105.6646 -971.4352 -901.6224 -309.6713 -21.1677 -18.7383 -78.1445 0 -708.1496453 3.692E-9 1.202E-5 3.6787971,-2.097252,-1.5815451,1.0836869,0.0670109,-3.3804719 C01 [X(C14H19N3)] 0.0297746 1.0865234 0.3013717 @ -0.000015902 0.000016970 -0.000008844 0.000017589 0.000034880 0.000043342 0.000015962 -0.000018515 0.000001467 0.000053089 0.000008141 -0.000008387 -0.000030589 -0.000030176 -0.000012983 -0.000001519 -0.000006695 -0.000001614 -0.000013740 0.000003052 0.000022580 -0.000019047 0.000001077 0.000002757 0.000000194 -0.000003991 -0.000001055 0.000008392 -0.000009172 0.000013203 0.000000463 -0.000036055 -0.000031120 -0.000011497 -0.000016716 -0.000013497 -0.000002700 -0.000000419 -0.000001335 -0.000000746 0.000009237 -0.000004694 -0.000000779 0.000011982 0.000001028 0.000000466 0.000011336 -0.000002939 0.000004948 0.000002124 -0.000008324 -0.000005548 -0.000000308 0.000004650 -0.000001976 -0.000001412 0.000002022 0.000004120 0.000009015 0.000000153 -0.000002391 -0.000002074 -0.000008746 -0.000001463 -0.000009979 0.000000980 0.000003724 0.000004244 0.000000340 -0.000003294 -0.000007202 0.000005733 0.000000671 -0.000003601 0.000004704 0.000003419 0.000010262 -0.000004743 0.000003473 0.000004960 0.000004657 0.000000371 0.000003616 0.000002922 0.000002815 -0.000000414 0.000005320 -0.000007368 -0.000005768 0.000006201 0.000000169 -0.000002034 0.000002543 -0.000001106 0.000001364 0.000001381 -0.000002646 0.000000761 -0.000005566 0.000002563 0.000007136 -0.000000980 -0.000001263 0.000005228 -0.000006830 0.000001143 0.000009146 -0.000004327 210.16989999999993 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000206689 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7337.inp" -scrdir="/scratch/" chk=000206689-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 000206689 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 14 14 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000051 0.132154 0.028886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.1698088273 208 484 208 62 62 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.637971 0.000000 1.399443 3.676216 0.000000 1.390946 2.572155 2.324147 0.000000 2.239213 1.423450 2.318555 1.418108 0.000000 1.465978 5.043878 2.463433 2.574210 3.678053 0.000000 2.186819 2.535748 1.366960 2.280108 1.441424 3.573817 0.000000 2.533643 3.336254 3.746572 1.503172 2.670391 3.108915 3.768337 0.000000 2.510236 5.674226 3.467700 3.288146 4.424889 1.528663 4.457806 3.486063 0.000000 3.631292 3.163919 2.499527 3.747850 2.640330 4.929432 1.501528 5.206051 5.784173 0.000000 4.420325 1.467826 4.740736 3.170826 2.501785 5.670034 3.755574 3.383932 5.979967 4.445992 0.000000 4.572425 1.471069 4.475429 3.588395 2.479695 5.976421 3.284575 4.265745 6.834197 3.548457 2.478591 0.000000 3.010614 5.679061 3.573689 3.709054 4.523233 2.557994 4.412630 4.145783 1.418316 5.545037 5.898175 6.981226 0.000000 3.702728 6.706290 4.806359 4.262592 5.547833 2.556277 5.765835 3.985968 1.415657 7.145197 6.832696 7.843310 2.443288 0.000000 4.375477 6.706150 4.948355 4.895912 5.694878 3.856834 5.685605 5.087555 2.455204 6.745305 6.684274 8.087195 1.411977 2.820275 0.000000 4.882526 7.601771 5.904717 5.333409 6.544095 3.859750 6.794535 4.964621 2.458637 8.116564 7.528246 8.847950 2.826506 1.414380 2.445264 0.000000 5.156674 7.604031 5.966170 5.601748 6.609645 4.370503 6.763406 5.447698 2.842213 7.946103 7.463133 8.959612 2.452286 2.448723 1.415572 1.413206 0.000000 2.115361 5.402189 3.245875 2.874485 4.122328 1.106775 4.234311 3.002295 2.170383 5.632686 5.990549 6.183502 3.458083 2.639455 4.621889 4.049872 4.861868 0.000000 2.050359 5.659936 2.441808 3.384522 4.241563 1.104616 3.761771 4.140176 2.176180 4.910977 6.456391 6.497851 2.953410 3.191705 4.251108 4.422648 4.851651 1.784989 0.000000 2.942298 4.001375 4.202040 2.179173 3.348233 3.209097 4.351286 1.107147 3.068835 5.787228 3.770237 5.119825 3.611725 3.375357 4.315560 4.126767 4.546385 3.219122 4.301154 0.000000 2.817421 4.170450 4.112850 2.167216 3.417535 3.027561 4.350734 1.106997 3.596275 5.808609 4.359872 4.866962 4.571296 3.862718 5.544660 4.982478 5.724920 2.530314 4.021186 1.781398 0.000000 3.426645 3.010844 4.465647 2.149127 2.841514 4.179115 4.174488 1.100382 4.553603 5.478223 2.781513 3.789307 5.095982 5.008330 5.955330 5.887027 6.315203 4.042984 5.177347 1.786917 1.779442 0.000000 4.283142 2.920727 3.327069 4.129021 2.846247 5.642178 2.147399 5.482937 6.317622 1.104972 4.016474 3.357913 5.922622 7.660008 6.992432 8.519104 8.229130 6.369007 5.753799 5.992202 6.234757 5.597036 0.000000 4.196033 3.494633 3.106394 4.262298 3.139623 5.482603 2.174856 5.667019 6.525455 1.107738 4.899781 3.413486 6.453575 7.846646 7.714558 8.917083 8.861981 6.038105 5.409902 6.397976 6.144168 5.853781 1.782244 0.000000 3.955911 4.180926 2.629888 4.391525 3.493610 5.051582 2.150473 5.887420 5.831833 1.102834 5.382355 4.650725 5.462860 7.236534 6.626487 8.154644 7.893463 5.869215 4.825730 6.361694 6.452136 6.300620 1.801455 1.784176 0.000000 4.776337 2.178525 5.332842 3.407138 3.082219 5.901638 4.476311 3.161706 6.222277 5.315078 1.117155 2.815108 6.341403 6.890692 7.099194 7.600492 7.697770 6.026702 6.784215 3.594634 4.011769 2.268862 5.001703 5.659499 6.284968 0.000000 4.159234 2.111164 4.570506 3.022140 2.626148 5.280755 3.777528 3.191338 5.333060 4.594238 1.102929 3.417023 5.095446 6.162046 5.744505 6.715270 6.529050 5.711049 6.103805 3.266664 4.275498 2.823607 4.181345 5.257530 5.379599 1.798081 0.000000 5.409588 2.115919 5.560530 4.223799 3.367555 6.701137 4.440258 4.488789 6.978386 4.820251 1.108510 2.749483 6.767031 7.859742 7.477184 8.485292 8.312123 7.070944 7.438246 4.825674 5.457937 3.836030 4.165651 5.228420 5.755712 1.789136 1.789647 0.000000 4.502567 2.118480 4.134341 3.809518 2.633515 5.909014 2.955559 4.744308 6.929103 2.941571 3.414701 1.102842 7.092554 8.030060 8.298034 9.117780 9.239735 6.151505 6.253699 5.652205 5.232042 4.472311 2.956324 2.529309 4.017146 3.848283 4.219140 3.700537 0.000000 4.818154 2.168531 4.965006 3.739063 2.984701 6.105665 3.959614 4.092399 7.020200 4.447188 2.865591 1.117365 7.364011 7.884665 8.476798 8.938722 9.208449 6.112382 6.701461 5.041753 4.511667 3.473097 4.403999 4.227815 5.535032 2.755445 3.849883 3.266479 1.793641 0.000000 5.564833 2.121302 5.391540 4.554136 3.377376 6.989296 4.110451 5.163676 7.755631 4.095086 2.693649 1.107210 7.780736 8.772041 8.806521 9.699449 9.717333 7.243210 7.512815 5.928604 5.838502 4.572655 3.635733 3.945347 5.174629 3.077642 3.703766 2.497160 1.788961 1.797873 0.000000 2.755539 5.157036 2.909440 3.509055 4.004679 2.750937 3.657355 4.306116 2.174978 4.624044 5.527560 6.442448 1.096355 3.434045 2.183074 3.922843 3.448153 3.806180 2.964075 3.969950 4.859160 5.180790 4.979902 5.586410 4.460512 6.135854 4.776176 6.315377 6.465031 6.963270 7.194443 0.000000 3.988386 7.018773 5.185202 4.495483 5.868099 2.757648 6.157837 4.034869 2.178514 7.585591 7.192877 8.018460 3.438757 1.097686 3.917949 2.178367 3.441438 2.382661 3.383496 3.585502 3.612218 5.031403 8.173108 8.167007 7.745653 7.113975 6.646526 8.265896 8.190394 7.917207 8.999840 4.340634 0.000000 5.052236 7.016157 5.411694 5.521850 6.110088 4.732037 6.018755 5.834402 3.446156 6.898479 6.939717 8.435580 2.175519 3.916255 1.095983 3.438827 2.179999 5.588618 5.040823 5.070828 6.416076 6.615933 7.024260 7.934618 6.698746 7.469520 5.944169 7.608163 8.648723 8.936909 9.057204 2.512628 5.013928 0.000000 5.817070 8.482068 6.906938 6.197125 7.467264 4.734100 7.796463 5.639108 3.449033 9.152617 8.331935 9.694725 3.922442 2.179145 3.440200 1.095945 2.179481 4.731829 5.295201 4.779550 5.531866 6.502234 9.559656 9.922538 9.218958 8.296187 7.535489 9.296382 10.005339 9.700001 10.551174 5.018769 2.505674 4.346820 0.000000 6.223089 8.485769 6.999460 6.604692 7.569102 5.466295 7.747647 6.383537 3.938044 8.881958 8.227589 9.875440 3.445120 3.442990 2.182755 2.180658 1.095832 5.937458 5.924772 5.415109 6.689002 7.181829 9.096221 9.833650 8.804515 8.454849 7.239194 9.014393 10.202146 10.138899 10.580507 4.354262 4.347564 2.513045 2.513245 0.000000 C14H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,8,11,12,17,15,16,13,14,6,7,4,9,5,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:36NNN2C3C3CC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s1;s3s5;s4;s6;s7;s2;s2;s9;s9;s13;s14;s15s16;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9071880 0.2523733 0.2350884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8988 LenP2D= 29263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.863280927229 -707.934327855397 -0.071046928168 -708.080532427846 -0.146204572449 -707.501886595406 0.578645832439 -708.081647842300 -0.579761246894 -708.148260433874 -0.066612591574 -708.149397305217 -0.001136871343 -708.149586645458 -0.000189340241 -708.149606034539 -0.000019389081 -708.149610640412 -0.000004605872 -708.149584708313 0.000025932099 -708.149585009204 -0.000000300891 -708.149584986037 0.000000023167 -708.149585165458 -0.000000179421 -708.149585170222 -0.000000004764 -708.149585170809 -0.000000000587 -708.149585170896 -0.000000000088 -708.149585170917 -0.000000000021 -708.149585171 18 7.045124816929e+02 -3.997791406041e+03 1.408959530350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.98D+02 7.30D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 9.00D+01 3.05D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.90D-01 5.65D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 7.69D-05 6.45D-04. 60 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 6.87D-09 8.58D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 7.22D-13 6.09D-08. 3 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 3.75D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.033 18.515 146.530 5.890 7.193 143.733 331.391 45.946 266.732 21.881 21.427 277.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2495.100S 2017-12-11T22:45:46.000+01:00 -14.05149 -13.99654 -13.99173 -9.94033 -9.92693 -9.91761 -9.91226 -9.91183 -9.91017 -9.90906 -9.90847 -9.90769 -9.90729 -9.90592 -9.90341 -9.89934 -9.87790 -0.94030 -0.83472 -0.78485 -0.75922 -0.71562 -0.68713 -0.67511 -0.64745 -0.63923 -0.63396 -0.60485 -0.56870 -0.54730 -0.52840 -0.49976 -0.48250 -0.46280 -0.44489 -0.42717 -0.41541 -0.40662 -0.39759 -0.39180 -0.38951 -0.37639 -0.37294 -0.36761 -0.36138 -0.35921 -0.35549 -0.33857 -0.33732 -0.32793 -0.32520 -0.32126 -0.31682 -0.31238 -0.30192 -0.29896 -0.22789 -0.22403 -0.22371 -0.20733 -0.19344 -0.14573 -0.04155 -0.03947 -0.00607 0.04268 0.07036 0.08127 0.08856 0.09631 0.10148 0.10360 0.11590 0.11818 0.12518 0.13022 0.13089 0.13411 0.14275 0.14846 0.15194 0.15479 0.15968 0.16220 0.17044 0.17485 0.17983 0.18976 0.19274 0.19611 0.19950 0.20834 0.21798 0.22350 0.23050 0.23640 0.23816 0.24236 0.25989 0.26732 0.27164 0.27710 0.28734 0.28983 0.29669 0.29837 0.30599 0.31509 0.32709 0.33171 0.33836 0.34476 0.35338 0.36051 0.36622 0.37330 0.38230 0.38335 0.38894 0.39625 0.39781 0.40489 0.41115 0.41314 0.42330 0.42902 0.43727 0.44175 0.45202 0.47500 0.48536 0.49479 0.50190 0.51517 0.52579 0.52926 0.55103 0.56061 0.58226 0.60606 0.60968 0.62020 0.63043 0.64503 0.65516 0.66129 0.68501 0.70493 0.70672 0.73872 0.76086 0.79363 0.83901 0.84897 0.87138 0.87886 0.89292 0.90632 0.91916 0.92829 0.94525 0.94944 0.97966 0.99866 1.01622 1.02771 1.03684 1.05036 1.06062 1.06593 1.08839 1.10464 1.11330 1.11974 1.13078 1.14699 1.16445 1.17031 1.18011 1.18766 1.21591 1.26168 1.27175 1.27433 1.31262 1.33658 1.36654 1.44980 1.48349 1.49714 1.61306 22.29999 22.38768 22.53194 22.55484 22.56141 22.58349 22.59031 22.61649 22.63744 22.65749 22.66819 22.68215 22.74810 22.77515 31.48664 31.55814 31.60636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N 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 H H H -0.184062 -0.192937 -0.103516 0.364781 0.011855 -0.538424 0.114253 -0.776340 0.474458 -0.775362 -0.635786 -0.630945 -0.368783 -0.435960 -0.220036 -0.218045 -0.243960 0.213922 0.258797 0.252876 0.224590 0.245856 0.237549 0.221481 0.236570 0.186202 0.235282 0.220623 0.238445 0.199659 0.213541 0.263455 0.227804 0.227353 0.226062 0.228745 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 N N N C C C C C C C C C C C C C C -0.184062 -0.192937 -0.103516 0.364781 0.011855 -0.065705 0.114253 -0.053018 0.474458 -0.079762 0.006320 0.020699 -0.105329 -0.208156 0.007316 0.008017 -0.015215 0.00000 -1.40644390e-01 -1.10249537e+00 -1.92472636e-01 2.10033197e+02 1.85146169e+01 1.46529664e+02 5.89047820e+00 7.19265700e+00 1.43733000e+02 -20.6080 -7.4605 -5.6684 -0.0009 0.0006 0.0007 4.0510 21.9249 35.3569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7877 21.7414 35.3090 41.0904 46.9668 95.0298 122.9670 133.4516 168.9661 180.8990 189.2627 207.0187 208.7113 240.1681 268.6866 286.5505 312.2963 323.7693 356.6666 403.6688 432.5705 459.1681 535.6778 552.5930 575.9049 604.1131 617.8702 631.9193 700.5217 711.7923 714.2985 752.7469 802.0790 840.8061 857.9369 905.7851 944.6261 951.5386 980.6466 989.7265 995.4877 1000.6232 1014.2913 1026.7232 1040.3943 1044.2852 1051.3860 1080.3221 1088.0829 1096.8791 1131.1971 1137.8438 1171.8936 1187.5558 1195.9993 1213.2309 1224.6789 1283.8943 1310.9824 1329.2027 1343.9053 1365.3671 1387.6089 1391.7117 1402.1155 1421.5428 1433.3850 1442.5678 1444.9607 1452.9578 1456.2731 1460.9813 1464.3325 1470.3348 1473.9067 1479.4873 1484.9163 1488.0886 1489.0037 1506.3257 1569.5552 1595.6536 1614.6473 2871.3262 2880.5854 2971.2550 2972.1347 2987.5393 2995.0189 3005.0622 3039.6329 3050.8733 3059.7150 3082.0071 3085.5299 3097.9141 3111.6929 3112.5849 3124.4500 3135.4600 3146.5164 3162.8715 1.6626 3.3065 4.2146 1.9624 2.2264 3.1281 1.0793 1.9108 3.0369 1.6498 1.7233 1.4222 3.4493 2.9204 2.4792 4.0532 2.3425 3.5832 2.7029 2.8238 4.4329 3.0364 3.9314 3.6910 4.4944 5.0293 5.7468 5.3687 3.3404 5.0051 2.0543 2.0790 3.8197 3.1439 1.2526 1.5164 1.9863 2.4307 1.3810 6.2226 1.7994 1.4793 2.0107 2.2138 1.4458 1.4674 1.4936 1.7400 1.2421 2.1538 1.3817 2.4091 1.0551 1.1155 2.9109 2.7406 4.5935 1.7645 1.5368 3.3160 1.6751 3.1070 4.7238 1.2495 1.2633 1.1306 1.3303 2.0680 1.5064 1.1074 1.1507 1.1220 1.1244 1.1366 1.2914 1.4592 2.0061 1.4900 1.2462 1.6042 4.8208 6.1189 5.9983 1.0541 1.0561 1.0400 1.0401 1.0791 1.0620 1.0783 1.0978 1.0934 1.0992 1.0966 1.0971 1.0992 1.0938 1.0881 1.0862 1.0914 1.0962 1.1015 0.0003 0.0009 0.0031 0.0020 0.0029 0.0166 0.0096 0.0200 0.0511 0.0318 0.0364 0.0359 0.0885 0.0992 0.1055 0.1961 0.1346 0.2213 0.2026 0.2711 0.4887 0.3772 0.6647 0.6641 0.8783 1.0814 1.2926 1.2631 0.9658 1.4941 0.6175 0.6941 1.4478 1.3095 0.5432 0.7330 1.0443 1.2967 0.7825 3.5913 1.0506 0.8726 1.2188 1.3750 0.9220 0.9428 0.9728 1.1965 0.8664 1.5268 1.0417 1.8377 0.8537 0.9269 2.4532 2.3768 4.0592 1.7137 1.5562 3.4518 1.7825 3.4126 5.3589 1.4259 1.4633 1.3462 1.6104 2.5355 1.8531 1.3775 1.4378 1.4110 1.4205 1.4478 1.6529 1.8818 2.6062 1.9440 1.6278 2.1446 6.9972 9.1791 9.2137 5.1205 5.1632 5.4097 5.4133 5.6747 5.6125 5.7373 5.9759 5.9961 6.0628 6.1370 6.1537 6.2153 6.2397 6.2111 6.2472 6.3216 6.3942 6.4924 0.7214 0.0237 0.3782 1.0673 0.2333 0.6511 0.2173 3.0175 4.7858 3.0064 1.2826 0.1538 1.0706 4.6473 5.2156 2.8708 0.7178 0.2762 3.8464 0.2412 1.3689 6.6751 2.3067 9.0894 3.9823 1.6668 0.3708 0.9113 1.1494 5.1135 97.1103 24.3421 3.4058 6.1842 0.2268 3.3923 5.6382 15.0936 0.0726 0.1701 0.5312 0.1890 3.0538 8.8811 3.1056 2.2394 14.0422 12.4904 11.0808 31.4708 8.2040 21.7485 0.1333 2.7002 16.8685 9.7013 16.2664 7.9483 25.2649 39.6359 39.7172 32.8253 0.3181 20.3625 3.6084 6.3747 2.5778 10.0759 15.2834 16.7663 15.8017 11.3249 36.9091 13.1073 24.5928 8.5178 10.0748 7.7606 26.3619 13.4846 53.1168 1.1170 5.9115 75.5085 199.8111 68.4630 12.8449 74.6473 35.7132 48.7983 16.5804 21.9816 3.8846 16.9317 44.6693 11.3452 19.1699 7.9487 0.1238 13.3084 33.4533 25.8234 7 7 7 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 1 1 1 0.00 -0.04 -0.03 0.01 0.01 0.01 -0.03 -0.03 0.00 0.02 -0.03 -0.03 0.00 -0.02 0.00 0.00 -0.06 -0.03 -0.03 -0.02 0.02 0.04 -0.02 -0.09 0.00 -0.01 -0.01 -0.06 -0.01 0.06 0.04 -0.03 -0.04 0.03 0.07 0.04 0.03 0.01 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