Gaussian 09 GINC-KIMIK2035 CBGUSER 000163280 EM64L-G09RevD.01 5-Sep-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 194.16719999999992 0 1 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16021.inp" -scrdir="/scratch/" chk=000163280.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 000163280 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 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 1 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 1.0078250 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 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 2 4 19 3 7 5 9 6 17 18 8 11 12 13 10 20 10 21 22 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.3874 1.4409 1.0132 1.4079 1.4073 1.3949 1.4964 1.4915 1.098 1.0981 1.3949 1.4936 1.3949 1.3948 1.3949 1.0866 1.3948 1.0868 1.0958 1.0919 1.0959 1.0861 1.095 1.0961 1.0949 1.3949 1.0869 1.3949 1.0868 1.3949 1.086 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 5 1 1 1 6 6 17 3 3 8 4 4 12 2 2 10 5 5 10 3 3 3 22 22 23 7 7 8 5 5 5 26 26 27 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 19 19 3 7 7 5 9 9 6 17 18 17 18 18 8 11 11 12 13 13 10 20 20 10 21 21 22 23 24 23 24 24 8 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 123.8179 118.268 117.9094 121.7333 120.0466 118.2201 120.8795 119.2884 119.832 112.3422 110.2286 110.3805 108.9084 108.4043 106.3771 120.0005 121.0847 118.9147 120.0084 119.9981 119.9935 120.9044 121.866 117.2294 120.0011 120.9911 119.0078 110.0081 114.9655 110.0517 106.3776 109.0564 106.1556 119.9943 120.0264 119.9793 110.8667 111.4685 110.8461 106.6937 110.0899 106.7157 120.0089 120.7197 119.2712 120.0014 120.7398 119.2586 119.9923 120.0061 120.0016 120.0025 120.0067 119.9909 120.0014 119.999 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 19 19 2 2 2 19 19 19 1 1 7 7 1 1 3 3 2 2 9 9 2 2 2 5 5 5 1 1 17 17 18 18 3 3 11 11 3 3 3 8 8 8 4 4 13 13 4 4 12 12 2 2 20 20 5 5 21 21 6 6 29 29 6 6 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 4 4 4 4 4 4 3 3 3 3 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 7 3 7 6 17 18 6 17 18 5 9 5 9 10 20 10 20 8 11 8 11 22 23 24 22 23 24 12 13 12 13 12 13 10 21 10 21 26 27 28 26 27 28 14 29 14 29 15 30 15 30 8 25 8 25 7 25 7 25 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -179.9364 0.0034 -0.7478 179.1919 -177.4782 60.8646 -56.3585 3.3306 -118.3266 124.4502 179.9291 -0.0003 -0.0117 -179.9411 -179.9302 -0.0925 0.0117 179.8494 0.0061 -179.9176 179.9351 0.0114 61.0716 -178.893 -59.1136 -118.8586 1.1769 120.9562 -90.0137 89.9992 32.3935 -147.5936 147.7395 -32.2476 -0.0001 -179.9796 179.9252 -0.0543 60.9169 179.6189 -61.6652 -119.0075 -0.3056 118.4103 -179.9826 0.1447 0.0045 -179.8682 179.9933 -0.1554 0.0062 179.8575 -0.006 179.9577 -179.851 0.1127 0.0001 -179.9636 179.98 0.0163 -0.0064 -179.9657 179.8681 -0.0912 -0.015 179.9579 -179.8685 0.1043 -0.0023 -179.9743 179.957 -0.015 0.013 179.985 -179.9598 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7627 LenP2D= 25064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.92D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00158 0.00280 0.00674 0.00847 0.01521 0.01579 0.01633 0.01757 0.01979 0.02026 0.02058 0.02099 0.02121 0.02147 0.02150 0.02155 0.02156 0.02157 0.02158 0.02163 0.02166 0.02219 0.02334 0.05401 0.06577 0.06977 0.07072 0.07211 0.07259 0.09084 0.12916 0.13448 0.15154 0.15714 0.15862 0.15933 0.15978 0.15997 0.16001 0.16006 0.16010 0.16014 0.16023 0.16035 0.16126 0.16323 0.19599 0.21720 0.22011 0.22125 0.22597 0.22934 0.23529 0.24109 0.24980 0.25540 0.28271 0.32326 0.32816 0.33289 0.33747 0.33918 0.34042 0.34149 0.34181 0.34223 0.34334 0.34408 0.35092 0.35193 0.35213 0.35232 0.35266 0.35292 0.35312 0.35333 0.35885 0.37248 0.42043 0.42274 0.42638 0.43691 0.45357 0.45678 0.45864 0.46216 0.46505 0.47036 0.47739 0.49125 0.50115 0.53095 RFO step: Lambda=-6.85328617D-08. 1 2 0.00085680 0.00000065 0.00000081 0.00000052 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 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 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 2.65069 2.77292 1.92595 2.71663 2.69072 2.68518 2.87243 2.87940 2.10428 2.09818 2.68559 2.87816 2.67631 2.68279 2.66207 2.06736 2.66443 2.07078 2.09925 2.07916 2.09638 2.07156 2.09163 2.08484 2.09185 2.67269 2.07296 2.66876 2.07177 2.67093 2.07078 2.67454 2.07107 2.07067 2.15305 2.06469 2.02901 2.07948 2.11135 2.09228 2.08454 2.06722 2.13141 1.94074 1.94986 1.89221 1.91280 1.90910 1.85681 2.09161 2.11752 2.07405 2.10645 2.10173 2.07487 2.09247 2.10342 2.08721 2.10173 2.08401 2.09743 1.95292 1.95551 1.94309 1.86414 1.86929 1.87397 2.10368 2.08505 2.09442 1.95445 1.92878 1.95429 1.87695 1.86943 1.87607 2.10644 2.08534 2.09141 2.10394 2.08019 2.09904 2.09574 2.09211 2.09532 2.09772 2.09196 2.09348 2.08764 2.09779 2.09775 -3.10370 0.05107 -0.25996 2.89481 -2.99012 1.14984 -0.89075 0.44373 -1.69949 2.54310 -3.12619 0.00904 0.00237 3.13760 3.11866 -0.03641 -0.00965 3.11846 0.00534 -3.14087 -3.12965 0.00732 1.09216 -3.09787 -0.99897 -2.05597 0.03718 2.13608 -2.24401 0.91547 -0.07960 3.07988 1.94983 -1.17388 -0.00587 3.13964 3.14023 0.00255 1.04704 3.13916 -1.05312 -2.09913 -0.00701 2.08389 -3.11899 0.02497 0.00499 -3.13423 3.12367 -0.01224 -0.00036 -3.13627 0.00924 -3.14066 -3.11899 0.01429 -0.00147 -3.13471 3.13618 0.00294 -0.00600 3.14072 3.13322 -0.00325 -0.00328 -3.13849 3.13257 -0.00264 0.00230 -3.13946 3.13876 -0.00300 0.00230 -3.13913 3.13751 -0.00392 -0.00008 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00005 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00020 0.00018 0.00004 -0.00005 0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00005 0.00009 -0.00007 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00059 -0.00060 0.00103 0.00102 -0.00006 0.00003 0.00004 -0.00165 -0.00156 -0.00155 -0.00018 -0.00013 -0.00017 -0.00012 0.00013 0.00018 0.00012 0.00017 0.00010 0.00006 0.00004 0.00001 0.00123 0.00129 0.00121 0.00129 0.00134 0.00126 0.00118 0.00108 0.00111 0.00100 0.00103 0.00092 0.00003 0.00002 0.00006 0.00005 -0.00073 -0.00070 -0.00073 -0.00076 -0.00073 -0.00077 -0.00014 -0.00011 -0.00003 -0.00001 0.00015 0.00018 0.00004 0.00007 0.00000 0.00001 -0.00004 -0.00004 -0.00008 -0.00009 -0.00007 -0.00008 0.00004 -0.00004 0.00002 -0.00006 -0.00006 0.00002 -0.00009 -0.00001 -0.00006 -0.00008 0.00002 -0.00001 0.00007 0.00009 -0.00002 0.00001 -0.00011 -0.00004 0.00001 0.00004 0.00009 0.00000 0.00005 -0.00003 0.00009 0.00006 -0.00005 0.00003 -0.00002 0.00000 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00010 0.00005 0.00002 -0.00007 0.00005 -0.00001 -0.00003 0.00004 0.00011 0.00006 -0.00008 -0.00001 -0.00013 -0.00001 -0.00001 0.00002 -0.00006 0.00015 -0.00008 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00008 -0.00005 0.00002 0.00000 0.00003 -0.00007 0.00007 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00002 -0.00007 0.00001 0.00007 -0.00001 -0.00006 0.00002 0.00014 -0.00016 0.00001 -0.00007 0.00006 0.00005 -0.00007 0.00002 -0.00007 0.00004 0.00003 0.00061 0.00075 -0.00052 -0.00038 -0.00029 -0.00029 -0.00023 0.00081 0.00080 0.00086 0.00014 0.00003 0.00000 -0.00011 -0.00019 -0.00032 -0.00005 -0.00018 0.00004 -0.00003 0.00016 0.00009 0.00046 0.00048 0.00036 0.00035 0.00036 0.00025 -0.00130 -0.00138 -0.00119 -0.00127 -0.00140 -0.00148 -0.00004 0.00000 0.00003 0.00007 -0.00114 -0.00108 -0.00109 -0.00121 -0.00115 -0.00116 0.00002 0.00003 0.00011 0.00011 -0.00001 0.00010 -0.00009 0.00002 0.00005 0.00004 0.00018 0.00017 -0.00001 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 -0.00008 -0.00002 0.00005 -0.00001 -0.00007 -0.00013 0.00003 0.00010 -0.00003 0.00004 -0.00002 -0.00009 0.00004 -0.00003 -0.00016 -0.00010 -0.00002 0.00003 0.00010 0.00003 0.00006 -0.00002 0.00009 0.00011 -0.00007 0.00003 -0.00001 -0.00002 -0.00009 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00015 0.00007 0.00008 -0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00010 0.00006 0.00016 -0.00016 0.00000 -0.00017 0.00000 0.00002 -0.00001 -0.00009 0.00020 -0.00010 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00010 -0.00007 0.00001 0.00004 0.00004 -0.00012 0.00007 -0.00003 -0.00004 0.00009 -0.00002 -0.00003 0.00003 -0.00007 -0.00001 0.00008 -0.00003 -0.00006 0.00004 0.00017 -0.00021 0.00000 -0.00006 0.00006 0.00005 -0.00008 0.00003 -0.00007 0.00004 0.00003 0.00002 0.00015 0.00051 0.00064 -0.00035 -0.00027 -0.00019 -0.00084 -0.00076 -0.00069 -0.00004 -0.00010 -0.00017 -0.00023 -0.00006 -0.00014 0.00007 -0.00001 0.00014 0.00003 0.00020 0.00009 0.00170 0.00177 0.00157 0.00163 0.00170 0.00151 -0.00012 -0.00030 -0.00008 -0.00027 -0.00037 -0.00056 -0.00001 0.00002 0.00009 0.00012 -0.00187 -0.00178 -0.00182 -0.00197 -0.00188 -0.00193 -0.00011 -0.00009 0.00007 0.00010 0.00013 0.00028 -0.00005 0.00010 0.00006 0.00005 0.00014 0.00013 -0.00009 -0.00008 -0.00012 -0.00011 -0.00003 -0.00005 -0.00006 -0.00007 -0.00001 0.00001 -0.00016 -0.00013 -0.00003 0.00002 -0.00002 0.00003 0.00005 0.00001 0.00003 -0.00002 2.65053 2.77282 1.92593 2.71665 2.69082 2.68521 2.87249 2.87938 2.10436 2.09829 2.68552 2.87819 2.67630 2.68276 2.66198 2.06734 2.66442 2.07077 2.09923 2.07919 2.09637 2.07157 2.09161 2.08485 2.09188 2.67267 2.07298 2.66874 2.07179 2.67090 2.07078 2.67453 2.07107 2.07067 2.15294 2.06484 2.02908 2.07956 2.11132 2.09223 2.08457 2.06717 2.13142 1.94083 1.94993 1.89236 1.91265 1.90910 1.85664 2.09161 2.11753 2.07404 2.10637 2.10193 2.07476 2.09245 2.10340 2.08726 2.10171 2.08399 2.09748 1.95302 1.95544 1.94310 1.86418 1.86933 1.87385 2.10375 2.08503 2.09438 1.95455 1.92876 1.95426 1.87698 1.86936 1.87607 2.10652 2.08531 2.09135 2.10398 2.08036 2.09883 2.09574 2.09205 2.09538 2.09778 2.09189 2.09351 2.08757 2.09783 2.09778 -3.10368 0.05123 -0.25946 2.89545 -2.99048 1.14958 -0.89095 0.44289 -1.70024 2.54242 -3.12623 0.00895 0.00220 3.13737 3.11860 -0.03656 -0.00958 3.11844 0.00548 -3.14084 -3.12945 0.00742 1.09386 -3.09610 -0.99740 -2.05433 0.03889 2.13759 -2.24413 0.91516 -0.07968 3.07961 1.94945 -1.17444 -0.00588 3.13965 3.14032 0.00267 1.04517 3.13738 -1.05495 -2.10110 -0.00889 2.08197 -3.11910 0.02488 0.00506 -3.13414 3.12380 -0.01196 -0.00041 -3.13617 0.00930 -3.14061 -3.11885 0.01442 -0.00156 -3.13479 3.13606 0.00283 -0.00603 3.14067 3.13316 -0.00332 -0.00329 -3.13848 3.13241 -0.00277 0.00227 -3.13944 3.13874 -0.00297 0.00235 -3.13912 3.13753 -0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.004856 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268969e-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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 2 4 19 3 7 5 9 6 17 18 8 11 12 13 10 20 10 21 22 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.4027 1.4674 1.0192 1.4376 1.4239 1.4209 1.52 1.5237 1.1135 1.1103 1.4212 1.5231 1.4162 1.4197 1.4087 1.094 1.41 1.0958 1.1109 1.1002 1.1094 1.0962 1.1068 1.1032 1.107 1.4143 1.097 1.4122 1.0963 1.4134 1.0958 1.4153 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 5 1 1 1 6 6 17 3 3 8 4 4 12 2 2 10 5 5 10 3 3 3 22 22 23 7 7 8 5 5 5 26 26 27 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 19 19 3 7 7 5 9 9 6 17 18 17 18 18 8 11 11 12 13 13 10 20 20 10 21 21 22 23 24 23 24 24 8 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 123.3605 118.2979 116.2537 119.1452 120.9716 119.8789 119.4355 118.4429 122.1206 111.196 111.7189 108.4154 109.5956 109.3835 106.3874 119.8404 121.3247 118.8344 120.6909 120.4203 118.881 119.8899 120.517 119.5886 120.4205 119.405 120.1741 111.8939 112.0425 111.3307 106.8076 107.1022 107.3706 120.5319 119.4648 120.0015 111.9819 110.5108 111.9723 107.5411 107.1103 107.4912 120.69 119.4811 119.8288 120.5471 119.1862 120.2659 120.077 119.8692 120.0531 120.1908 119.8607 119.9475 119.6131 120.1945 120.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 19 19 2 2 2 19 19 19 1 1 7 7 1 1 3 3 2 2 9 9 2 2 2 5 5 5 1 1 17 17 18 18 3 3 11 11 3 3 3 8 8 8 4 4 13 13 4 4 12 12 2 2 20 20 5 5 21 21 6 6 29 29 6 6 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 4 4 4 4 4 4 3 3 3 3 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 7 3 7 6 17 18 6 17 18 5 9 5 9 10 20 10 20 8 11 8 11 22 23 24 22 23 24 12 13 12 13 12 13 10 21 10 21 26 27 28 26 27 28 14 29 14 29 15 30 15 30 8 25 8 25 7 25 7 25 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -177.829 2.9263 -14.8949 165.8604 -171.3215 65.8811 -51.0364 25.4241 -97.3734 145.7092 -179.1175 0.518 0.1357 179.7712 178.6861 -2.0864 -0.5532 178.6743 0.3059 -179.9588 -179.3156 0.4196 62.5764 -177.4947 -57.2369 -117.7984 2.1305 122.3883 -128.5721 52.4525 -4.5607 176.4639 111.717 -67.2584 -0.3361 179.8879 179.922 0.146 59.9911 179.8605 -60.3396 -120.2711 -0.4016 119.3983 -178.705 1.4307 0.286 -179.5784 178.9732 -0.7013 -0.0206 -179.6951 0.5296 -179.9467 -178.7051 0.8185 -0.0845 -179.6056 179.6898 0.1687 -0.3437 179.9501 179.5201 -0.1861 -0.1877 -179.8223 179.4833 -0.1513 0.1319 -179.8776 179.8375 -0.172 0.1317 -179.8589 179.7659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387354 0.000000 2.441669 1.407929 0.000000 1.440855 2.495174 3.783840 0.000000 3.713965 2.438030 1.394918 4.933197 0.000000 2.436088 3.759925 4.866525 1.491507 6.147264 0.000000 2.420817 1.407286 2.415890 2.893980 2.789627 4.366434 0.000000 4.202253 2.815001 2.416101 5.135625 1.394947 6.521730 2.415898 0.000000 2.872411 2.506564 1.496410 4.310197 2.502359 5.005083 3.787895 3.785281 0.000000 3.700381 2.437787 2.789831 4.288890 2.415988 5.759525 1.394938 1.394780 4.286236 0.000000 4.957216 3.812095 2.515570 6.278434 1.493615 7.377622 4.283067 2.488283 2.910543 3.774712 0.000000 3.275078 4.576774 5.582588 2.500249 6.877761 1.394870 5.225845 7.310589 5.570985 6.591542 8.041180 0.000000 3.274783 4.549622 5.561811 2.500078 6.843206 1.394822 5.176187 7.259943 5.576202 6.533703 8.013206 2.415866 0.000000 4.506494 5.858303 6.774910 3.782132 8.115425 2.416157 6.578835 8.633143 6.562434 7.952518 9.201924 1.394942 2.789804 0.000000 4.506143 5.836995 6.757652 3.781939 8.086027 2.416012 6.539386 8.590197 6.566675 7.904572 9.177335 2.789615 1.394928 2.415960 0.000000 5.009743 6.393811 7.290335 4.281342 8.654442 2.789835 7.141934 9.203450 7.007688 8.529853 9.718846 2.415950 2.416028 1.394865 1.394826 0.000000 2.091837 2.820556 4.142998 1.098023 5.155866 2.119356 2.892522 5.185857 4.824608 4.217292 6.545384 2.625990 3.336545 3.992665 4.491980 4.752048 0.000000 2.093781 2.794585 4.127720 1.098106 5.128864 2.112966 2.836150 5.142124 4.831360 4.160680 6.526159 3.332195 2.616292 4.485940 3.983037 4.743774 1.758246 0.000000 1.013246 2.069521 2.625561 2.114108 4.012608 2.529709 3.326979 4.774172 2.480027 4.503011 5.037627 3.188076 3.226929 4.235931 4.265069 4.685743 2.829270 2.860565 0.000000 2.690004 2.185343 3.418376 2.575904 3.875309 4.049587 1.086595 3.381109 4.686676 2.124524 5.368354 4.921064 4.866720 6.270643 6.228047 6.826851 2.386309 2.314241 3.696529 0.000000 5.288800 3.901644 3.407520 6.192371 2.165201 7.595895 3.393995 1.086762 4.665674 2.143961 2.702951 8.378412 8.322875 9.709347 9.661369 10.287972 6.194625 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6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15903 0.83124 0.81117 0.71910 0.95032 0.96706 1.22644 0.10798 0.15796 0.50855 1.17433 0.81393 0.76511 0.29141 0.84299 0.95759 0.80239 -0.05078 -0.11412 0.18702 1.17424 0.81391 0.74514 0.37615 0.92282 0.88692 0.82984 -0.04562 -0.07602 0.23250 1.17419 0.81418 0.72922 0.68821 0.85049 0.87078 0.96998 0.06312 0.11754 0.21795 1.17435 0.81390 0.75728 0.35960 0.91628 0.92213 0.77019 -0.22629 -0.07887 0.20978 1.17433 0.81387 0.75399 0.38463 0.89739 0.78963 0.92929 -0.11805 0.16476 -0.19934 1.17426 0.81411 0.74498 0.52081 0.93347 0.91292 0.81638 0.05547 0.13595 0.28896 1.17431 0.81407 0.74822 0.51804 0.93181 0.91689 0.79920 0.23053 0.08618 0.26984 1.17413 0.81427 0.72060 0.73917 0.93645 0.90129 0.92170 0.28415 0.17807 0.21797 1.17438 0.81407 0.75297 0.51874 0.92557 0.94064 0.75831 -0.00810 0.12717 0.24773 1.17415 0.81425 0.72461 0.71780 0.91024 0.91769 0.92509 0.23454 0.22125 0.21852 1.17436 0.81401 0.75393 0.53000 0.90678 0.78626 0.93893 0.10365 0.22056 0.18349 1.17436 0.81400 0.75405 0.53059 0.90726 0.78641 0.93790 0.10882 0.22317 0.17530 1.17438 0.81411 0.75620 0.50347 0.90456 0.78021 0.94020 0.05345 0.21331 0.09245 1.17438 0.81411 0.75629 0.50330 0.90406 0.77955 0.94144 0.04849 0.20857 0.10213 1.17438 0.81413 0.75628 0.51710 0.92011 0.78406 0.92000 0.16165 0.22638 -0.03434 0.51911 0.26020 0.51882 0.26214 0.49913 0.17180 0.52324 0.23262 0.52205 0.24435 0.51345 0.25729 0.51655 0.21658 0.51351 0.25791 0.52210 0.25596 0.51389 0.25761 0.51602 0.24890 0.51388 0.25757 0.51998 0.23151 0.51992 0.23161 0.52052 0.24598 0.52051 0.24588 0.52032 0.24398 -2.0036 1.1866 0.0260 2.3287 -89.7670 -92.3922 -93.8394 -0.0104 -0.0288 0.2284 2.2325 -0.3927 -1.8399 -0.0104 -0.0288 0.2284 -41.1491 -19.0109 -0.1185 13.4595 25.0697 -1.4773 -34.6320 0.7940 0.1530 -0.8214 -5664.2294 -838.4876 -345.0830 -174.4762 2.4763 -40.7273 -0.3771 2.3400 1.2174 -1166.4982 -1048.8936 -213.5736 3.0643 -0.5589 -3.0295 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 0 194.16719999999992 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402687 0.000000 2.449142 1.437577 0.000000 1.467367 2.526734 3.823668 0.000000 3.743121 2.468489 1.420937 4.994556 0.000000 2.468127 3.803073 4.899311 1.523712 6.205586 0.000000 2.459786 1.423869 2.476581 2.943008 2.845216 4.431435 0.000000 4.237147 2.834643 2.459341 5.199136 1.421154 6.590530 2.447544 0.000000 2.846886 2.541379 1.520026 4.307448 2.574170 4.975732 3.853918 3.869416 0.000000 3.739598 2.451730 2.842168 4.351562 2.456995 5.834410 1.408704 1.409953 4.361594 0.000000 5.016013 3.878148 2.566907 6.368578 1.523056 7.459726 4.367765 2.535186 3.021004 3.838950 0.000000 3.625598 4.926848 6.032795 2.555443 7.330394 1.416240 5.453996 7.676510 6.062784 6.855087 8.583019 0.000000 3.003174 4.307281 5.175329 2.554947 6.512522 1.419669 5.112103 7.051280 4.996113 6.449800 7.631453 2.442007 0.000000 4.801941 6.167412 7.171406 3.858044 8.523846 2.459820 6.793009 8.968400 6.992640 8.199351 9.698905 1.414325 2.823926 0.000000 4.346829 5.680605 6.461651 3.855306 7.826862 2.459247 6.518871 8.435607 6.084844 7.860739 8.862565 2.821573 1.412248 2.444938 0.000000 5.096277 6.487195 7.359132 4.369092 8.745158 2.845522 7.251195 9.306865 7.004830 8.642882 9.826825 2.449829 2.451083 1.413397 1.415305 0.000000 2.145328 2.911846 4.230240 1.113535 5.282552 2.167887 3.046635 5.341444 4.837184 4.391235 6.688066 2.627000 3.465017 4.039284 4.626688 4.859063 0.000000 2.101267 2.763234 4.134488 1.110312 5.135636 2.162746 2.771175 5.120081 4.837276 4.114868 6.573996 3.219129 2.902059 4.439119 4.213498 4.841927 1.780558 0.000000 1.019168 2.088451 2.625114 2.124835 4.033975 2.569948 3.358188 4.800819 2.445251 4.531937 5.090928 3.622876 2.889475 4.622506 4.067685 4.807183 2.752894 2.946930 0.000000 2.714022 2.192313 3.472303 2.603456 3.939016 4.099795 1.094001 3.434123 4.732110 2.168687 5.461360 4.992996 4.936304 6.356475 6.310267 6.921705 2.539627 2.209982 3.707583 0.000000 5.332938 3.930452 3.448541 6.270697 2.179379 7.677487 3.439722 1.095809 4.750388 2.177598 2.720329 8.754089 8.128873 10.056319 9.513287 10.399146 6.371136 6.140782 5.880197 4.336477 0.000000 2.870245 2.884271 2.191760 4.222818 3.301909 4.751796 4.226995 4.516364 1.110875 4.880363 3.759130 5.639192 4.921038 6.528163 5.912586 6.650441 4.599355 4.970625 2.221547 4.990087 5.419216 0.000000 3.937366 3.473559 2.185474 5.401734 2.695036 6.058281 4.659127 4.110466 1.100243 4.902011 2.534751 7.134283 5.998796 8.019096 7.021655 7.971580 5.909058 5.892552 3.530325 5.624623 4.802529 1.775223 0.000000 2.783991 2.838107 2.183553 4.155443 3.320510 4.582776 4.189179 4.519907 1.109358 4.860856 3.808051 5.764657 4.313893 6.561407 5.325442 6.375505 4.899280 4.615757 2.296517 4.948476 5.432964 1.785927 1.780452 0.000000 4.624944 3.442898 3.938383 4.992964 3.449620 6.499698 2.169182 2.176089 5.457768 1.096221 4.710581 7.443855 7.187300 8.812488 8.594649 9.325635 4.913312 4.604859 5.488687 2.488146 2.508879 5.955162 5.980837 5.935325 0.000000 5.258332 4.258017 2.905527 6.642232 2.192447 7.655650 4.899575 3.281839 3.006220 4.504015 1.106842 8.670764 7.882263 9.750923 9.051323 9.925135 6.875701 7.014133 5.169571 5.972428 3.496477 3.466406 2.365468 3.950690 5.399678 0.000000 5.889845 4.639738 3.473223 7.165673 2.171258 8.351849 4.845898 2.603639 4.109176 4.012267 1.103248 9.472985 8.574106 10.640145 9.843354 10.810095 7.419753 7.274941 6.070521 5.914108 2.319598 4.825686 3.627424 4.874684 4.686265 1.782785 0.000000 5.254560 4.259771 2.907696 6.651495 2.192417 7.606742 4.901097 3.276676 3.005171 4.500751 1.106958 8.809843 7.571202 9.831196 8.732890 9.799561 7.131200 6.820926 5.240902 5.980321 3.489296 3.906513 2.330281 3.535379 5.396689 1.780845 1.782310 0.000000 3.899873 5.046724 6.213185 2.756950 7.423342 2.176740 5.395322 7.647679 6.397526 6.750064 8.721070 1.096965 3.436609 2.178778 3.918521 3.442267 2.360149 3.437329 4.010183 4.844625 8.692468 5.902287 7.468965 6.277321 7.250685 8.765261 9.552319 9.078701 0.000000 2.803232 3.907716 4.638405 2.749099 5.912925 2.176096 4.756312 6.485696 4.471323 5.991693 6.974022 3.433453 1.096335 3.920236 2.181082 3.445821 3.821074 2.880949 2.757180 4.731372 7.532053 4.626528 5.415348 3.666975 6.767148 7.325268 7.899518 6.809651 4.339402 0.000000 5.724596 7.060529 8.077272 4.732403 9.414374 3.449456 7.626002 9.827567 7.902123 9.022722 10.592786 2.178259 3.919726 1.095809 3.439699 2.179401 4.716700 5.324917 5.539603 7.132748 10.906593 7.349386 8.919114 7.537055 9.590572 10.587611 11.525758 10.777676 2.505705 5.016030 0.000000 5.039933 6.295847 6.935212 4.730085 8.272584 3.449909 7.190318 8.952825 6.434532 8.472449 9.202828 3.917531 2.176427 3.438825 1.095965 2.180113 5.596053 4.988844 4.706950 7.060845 10.006237 6.361488 7.277159 5.544616 9.234300 9.423763 10.193857 8.943787 5.014482 2.510493 4.346764 0.000000 6.160153 7.552461 8.371957 5.464826 9.768315 3.941276 8.341690 10.371424 7.921587 9.730106 10.800290 3.443786 3.444310 2.180871 2.182568 1.095754 5.933960 5.915054 5.812543 8.012751 11.463310 7.542467 8.843447 7.248016 10.416636 10.871854 11.803379 10.726219 4.348243 4.352025 2.513278 2.513483 0.000000 1.4087018 0.2187217 0.1991170 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7596 LenP2D= 24926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.360063386097 -635.473389563524 -0.113326177426 -635.650243201287 -0.176853637764 -635.647408508939 0.002834692348 -635.667040424968 -0.019631916029 -635.667401133621 -0.000360708653 -635.667413681115 -0.000012547495 -635.667419807081 -0.000006125966 -635.667420452454 -0.000000645373 -635.667420702478 -0.000000250024 -635.667420770303 -0.000000067825 -635.667420848811 -0.000000078508 -635.667420860310 -0.000000011499 -635.667420860547 -0.000000000237 -635.667420860603 -0.000000000055 -635.667420860610 -0.000000000007 -635.667420861 16 6.332434228544e+02 -3.461096964307e+03 1.199638870102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88278005e-01 4.66831320e-01 1.02202830e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 0.004518688 0.017001188 -0.000983547 -0.005436084 -0.012122202 0.000366721 0.001015088 0.017364182 -0.000296401 0.002658327 -0.011161066 0.000288636 0.007985993 -0.002280485 0.000027851 0.009533981 -0.002490018 0.000655046 -0.002986323 -0.016081660 0.000191552 0.010464151 -0.012584752 -0.000156078 -0.006069143 0.004992247 -0.000193901 0.000405108 -0.003791047 -0.000096506 0.009228929 0.002275533 -0.000092365 -0.001196220 0.001434900 0.010407283 -0.001094569 0.000817552 -0.010582746 -0.005525769 0.003069969 0.010297288 -0.005121333 0.002259988 -0.010699025 -0.012165388 0.005073755 -0.000218053 0.001969912 -0.006246282 0.007103745 0.003025227 -0.005980677 -0.006324237 -0.002974577 0.003918627 -0.000040106 -0.006293185 -0.001862335 0.000191410 0.006598201 0.001132490 -0.000091844 -0.007644266 0.004300607 0.005489522 0.005628509 0.000498527 0.000000315 -0.008059989 0.003950602 -0.004980153 0.001196341 -0.006608354 0.000015057 -0.000047845 0.008152942 0.003117934 0.004065423 -0.003275118 -0.000065811 -0.000129319 0.008137122 -0.003292152 0.004548095 -0.002160833 0.004718902 0.004780149 -0.002410839 -0.004381702 -0.003335780 0.001359177 0.005643653 -0.003161903 0.000937577 -0.005852829 -0.006380428 0.002378685 -0.000167456 0.017364182 0.005923400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.678042890273 -635.678070178991 -0.000027288718 -635.678070149999 0.000000028992 -635.678070244767 -0.000000094768 -635.678070265150 -0.000000020382 -635.678070266253 -0.000000001104 -635.678070266347 -0.000000000093 -635.678070266353 -0.000000000006 -635.678070266357 -0.000000000004 -635.678070266 9 6.322301285818e+02 -3.435715600481e+03 1.187552440949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -14.003578 -9.936447 -9.931595 -9.921740 -9.912082 -9.911873 -9.911300 -9.911054 -9.909412 -9.898861 -9.895415 -9.889308 -9.887303 -9.882848 -9.882317 -9.877102 -0.849786 -0.782048 -0.755957 -0.703085 -0.691206 -0.679165 -0.666522 -0.624413 -0.610717 -0.594052 -0.551717 -0.536856 -0.523958 -0.502431 -0.473180 -0.452316 -0.437287 -0.420391 -0.409139 -0.406397 -0.386489 -0.381323 -0.376820 -0.371869 -0.367437 -0.354791 -0.351635 -0.344958 -0.338446 -0.327864 -0.323502 -0.306980 -0.305612 -0.298617 -0.292188 -0.279558 -0.245501 -0.231612 -0.225581 -0.196803 -0.157113 -0.045625 -0.042878 -0.017540 -0.002274 0.063439 0.085020 0.089429 0.101709 0.106239 0.110984 0.115267 0.124191 0.127529 0.130608 0.138626 0.143044 0.145679 0.155425 0.158226 0.163465 0.167093 0.172741 0.176563 0.181555 0.186316 0.201409 0.207661 0.219862 0.235039 0.236932 0.243471 0.249745 0.255865 0.264387 0.270965 0.284552 0.285594 0.300079 0.300779 0.308134 0.316827 0.326938 0.332873 0.341454 0.343065 0.350226 0.353106 0.356525 0.363641 0.369587 0.372823 0.384543 0.392530 0.394403 0.398492 0.403924 0.409627 0.413960 0.419640 0.427601 0.431090 0.441684 0.443481 0.447906 0.458191 0.463441 0.477295 0.490175 0.496076 0.508069 0.520978 0.560701 0.572260 0.578284 0.597674 0.599096 0.622716 0.629550 0.647019 0.650376 0.663828 0.682079 0.710639 0.729341 0.745840 0.761100 0.777849 0.838816 0.879650 0.889992 0.900466 0.908150 0.926700 0.935199 0.955766 0.970004 0.982046 1.017897 1.024963 1.033767 1.050872 1.058468 1.083520 1.095230 1.102514 1.114560 1.136938 1.139410 1.163055 1.170762 1.210245 1.228176 1.238255 1.282119 1.313263 1.323465 1.357968 1.394081 1.467719 1.477823 1.553072 22.305877 22.342589 22.526158 22.548863 22.569129 22.610649 22.621441 22.640914 22.647886 22.657365 22.675582 22.687947 22.735553 22.771419 22.819291 31.557824 22.046163 15.957751 15.956086 15.955219 15.955934 15.955708 15.956326 15.955179 15.954811 15.956204 15.955066 15.955868 15.955708 15.954691 15.955989 15.955104 1.795502 1.494743 1.514684 1.568877 1.473806 1.604100 1.588598 1.559770 1.522148 1.469311 1.434029 1.454668 1.490548 1.464409 1.138155 1.237004 1.210444 1.199366 1.359535 1.260515 1.309431 1.141800 1.061010 1.284055 1.166125 1.332059 0.975749 1.286457 1.172876 1.079211 1.103070 1.274526 1.444678 1.141897 1.432059 1.466148 1.242197 1.131292 1.203431 1.178634 1.466340 1.389979 1.405180 1.392762 1.532851 1.215100 1.587852 1.181600 1.304217 1.148407 1.429630 1.210549 1.169196 1.076981 1.160911 1.081185 1.012787 1.270083 1.238306 1.278719 1.194456 1.159443 1.075619 1.282868 1.074364 1.404071 1.228122 1.439135 1.146751 1.098632 1.257074 1.382822 1.603255 1.277645 1.173686 1.261489 1.263423 1.253918 1.402092 1.534071 1.310628 1.290843 1.563392 1.368337 1.765640 1.898517 1.901475 1.594522 1.579861 1.715488 1.793149 1.600792 1.853591 2.102719 1.605039 1.695293 1.859261 1.778816 1.901568 2.002564 2.099078 1.763902 2.200061 1.999111 1.809534 1.982182 2.028896 1.837712 1.859393 1.747177 2.167135 2.012871 2.379286 1.788868 2.230497 2.006811 2.238194 3.393393 2.176234 2.322585 2.736029 2.261320 2.075467 2.672670 2.567802 2.557608 2.228509 2.370373 2.641881 2.904988 2.792042 2.955408 2.965907 2.833409 2.852402 2.982972 3.021836 3.008624 2.957984 2.999727 2.777734 2.675621 2.825227 2.706043 2.652151 2.715607 2.669605 2.572520 2.598178 2.533710 2.958111 2.581347 2.841019 2.758902 2.685888 2.695748 2.832086 2.828909 2.709279 2.924132 2.895186 3.895717 57.409949 57.410165 57.410557 57.406273 57.408839 57.405440 57.406959 57.397413 57.393707 57.387997 57.394510 57.390642 57.397331 57.381022 57.384333 80.070779 6.322301285818D+02 PT6565.200S Tue Sep 5 01:42:38 2017 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 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 H -0.438862 0.330145 0.140113 -0.495661 0.381657 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15908 0.83121 0.81086 0.74865 0.94521 0.95992 1.21586 0.11914 0.15924 0.49502 1.17439 0.81397 0.76383 0.33678 0.83103 0.94538 0.79497 -0.06543 -0.12160 0.19386 1.17431 0.81395 0.74289 0.42870 0.90717 0.87309 0.82051 -0.04551 -0.07606 0.23145 1.17427 0.81420 0.72741 0.69619 0.83356 0.86675 0.95384 0.06689 0.12137 0.22710 1.17442 0.81396 0.75526 0.40704 0.90050 0.90663 0.76326 -0.21537 -0.08680 0.21159 1.17440 0.81396 0.75335 0.41823 0.89121 0.80016 0.88901 -0.11929 0.11600 -0.15307 1.17430 0.81414 0.74448 0.53254 0.92448 0.90223 0.81605 0.07382 0.12607 0.28671 1.17436 0.81411 0.74775 0.53532 0.92415 0.90194 0.79718 0.21434 0.08483 0.27514 1.17418 0.81428 0.71847 0.75356 0.92848 0.89019 0.91359 0.27952 0.18196 0.22166 1.17441 0.81410 0.75293 0.53029 0.91530 0.93287 0.75726 -0.00664 0.12134 0.24524 1.17420 0.81429 0.72256 0.73327 0.90105 0.90849 0.91790 0.23131 0.22197 0.22124 1.17440 0.81406 0.75257 0.55445 0.90513 0.80503 0.89898 0.08672 0.24015 0.20983 1.17439 0.81403 0.75135 0.55582 0.91735 0.80100 0.89287 0.13758 0.18616 0.15835 1.17442 0.81414 0.75583 0.52053 0.91185 0.79453 0.89557 0.09170 0.16879 0.09445 1.17442 0.81414 0.75593 0.51913 0.90061 0.80086 0.90051 -0.00969 0.22111 0.14575 1.17443 0.81417 0.75580 0.53146 0.92161 0.79923 0.88015 0.13875 0.19664 0.02724 0.51367 0.26810 0.51112 0.26470 0.49793 0.18519 0.51911 0.24471 0.51741 0.25684 0.50842 0.26842 0.51320 0.22885 0.50752 0.25962 0.51724 0.26647 0.50912 0.26392 0.51266 0.25646 0.50908 0.26431 0.51608 0.24787 0.51428 0.22755 0.51593 0.25642 0.51592 0.25663 0.51573 0.25412 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 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 H -0.444180 0.332808 0.129518 -0.481563 0.369511 0.416034 -0.394831 -0.469097 -0.875885 -0.237107 -0.846281 -0.441310 -0.388911 -0.221820 -0.222785 -0.239487 0.218222 0.224183 0.316881 0.236177 0.225757 0.223156 0.257955 0.232856 0.216288 0.226957 0.230877 0.226614 0.236050 0.258162 0.227649 0.227450 0.230151 0.00000 -7.14358850e-01 4.22317755e-01 1.19844138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8157 1.0734 0.3046 2.1312 -89.2734 -91.2349 -95.9246 0.9297 -2.0523 -3.7383 2.8709 0.9094 -3.7803 0.9297 -2.0523 -3.7383 -44.8255 -18.4381 -3.1038 11.0210 19.4049 2.6302 -29.5941 0.8959 -0.4556 10.9540 -5727.3841 -886.0312 -339.3166 -129.6282 -1.2250 -33.3373 83.3152 68.1596 70.3569 -1185.2850 -1098.3068 -209.7989 -27.6544 34.0450 4.9208 0 -635.6780703 3.552E-9 2.521E-5 2.1344468,0.676095,-2.8105418,0.6911874,-1.5258182,-2.7793505 C01 [X(C15H17N1)] -0.7143588 0.4223178 0.1198441 @ 0.000046743 -0.000022474 -0.000032695 -0.000107781 0.000048651 0.000038557 0.000024688 -0.000020878 0.000021210 0.000052596 0.000093091 0.000000108 0.000024591 -0.000055521 -0.000005349 0.000003571 -0.000031702 -0.000008572 0.000050824 -0.000072445 -0.000019384 -0.000004132 0.000014005 -0.000017873 -0.000037307 0.000004062 0.000015028 -0.000058432 0.000041524 -0.000003916 0.000014055 -0.000011471 0.000011028 0.000004536 0.000020856 -0.000031112 -0.000016414 0.000010297 0.000038861 0.000000596 0.000023052 -0.000016830 0.000011252 0.000004283 0.000012366 -0.000010185 -0.000000012 0.000010807 -0.000008498 -0.000026937 0.000022851 -0.000009611 -0.000037647 -0.000008228 -0.000001815 -0.000001876 -0.000002684 -0.000006398 0.000006983 0.000003387 -0.000004419 -0.000002618 -0.000002083 0.000007934 0.000001944 -0.000005367 0.000009468 -0.000000379 -0.000005523 0.000009968 0.000005668 0.000005876 -0.000001853 -0.000010700 -0.000008680 -0.000000335 0.000003670 -0.000012520 0.000004109 -0.000010736 0.000007433 0.000005278 -0.000003539 -0.000004602 -0.000002514 0.000000271 0.000004649 -0.000019377 0.000011624 -0.000019618 0.000007797 0.000000708 0.000007275 0.000008650 0.000008341 0.000002891 0.000002413 0.000009908 0.000002711 194.16719999999992 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000163280 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20550.inp" -scrdir="/scratch/" chk=000163280-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000163280 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 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 1 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 1.0078250 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 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 (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| 0.000197 0.000054 0.058198 0.021213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.814025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.2549333939 194 452 194 57 57 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 33 33 33 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 0 194.16719999999992 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402687 0.000000 2.449142 1.437578 0.000000 1.467368 2.526735 3.823669 0.000000 3.743121 2.468490 1.420937 4.994556 0.000000 2.468127 3.803073 4.899312 1.523712 6.205586 0.000000 2.459787 1.423869 2.476582 2.943009 2.845216 4.431436 0.000000 4.237147 2.834643 2.459341 5.199136 1.421154 6.590530 2.447544 0.000000 2.846886 2.541379 1.520025 4.307448 2.574170 4.975733 3.853917 3.869416 0.000000 3.739598 2.451730 2.842168 4.351563 2.456995 5.834410 1.408704 1.409953 4.361594 0.000000 5.016013 3.878147 2.566906 6.368578 1.523056 7.459726 4.367765 2.535186 3.021004 3.838950 0.000000 3.625599 4.926849 6.032795 2.555443 7.330395 1.416240 5.453997 7.676511 6.062784 6.855088 8.583019 0.000000 3.003175 4.307281 5.175330 2.554947 6.512522 1.419669 5.112104 7.051280 4.996113 6.449801 7.631453 2.442007 0.000000 4.801942 6.167412 7.171406 3.858044 8.523846 2.459820 6.793009 8.968400 6.992640 8.199351 9.698905 1.414325 2.823926 0.000000 4.346829 5.680605 6.461651 3.855306 7.826862 2.459247 6.518871 8.435606 6.084844 7.860739 8.862565 2.821573 1.412247 2.444939 0.000000 5.096277 6.487195 7.359132 4.369091 8.745158 2.845522 7.251195 9.306865 7.004830 8.642882 9.826824 2.449828 2.451083 1.413397 1.415305 0.000000 2.145329 2.911847 4.230241 1.113535 5.282553 2.167887 3.046636 5.341444 4.837184 4.391236 6.688067 2.627001 3.465017 4.039284 4.626688 4.859063 0.000000 2.101267 2.763235 4.134489 1.110312 5.135637 2.162746 2.771175 5.120080 4.837276 4.114868 6.573996 3.219129 2.902060 4.439119 4.213498 4.841927 1.780558 0.000000 1.019168 2.088451 2.625115 2.124835 4.033975 2.569948 3.358188 4.800820 2.445251 4.531937 5.090928 3.622876 2.889476 4.622506 4.067685 4.807183 2.752895 2.946931 0.000000 2.714022 2.192313 3.472303 2.603456 3.939017 4.099795 1.094001 3.434123 4.732109 2.168687 5.461360 4.992996 4.936304 6.356475 6.310267 6.921704 2.539627 2.209982 3.707583 0.000000 5.332938 3.930452 3.448541 6.270698 2.179380 7.677487 3.439722 1.095810 4.750388 2.177599 2.720328 8.754090 8.128874 10.056319 9.513287 10.399146 6.371137 6.140782 5.880198 4.336477 0.000000 2.870244 2.884271 2.191760 4.222818 3.301908 4.751796 4.226994 4.516364 1.110875 4.880363 3.759130 5.639193 4.921039 6.528163 5.912586 6.650441 4.599355 4.970625 2.221547 4.990087 5.419216 0.000000 3.937365 3.473559 2.185473 5.401734 2.695036 6.058281 4.659127 4.110465 1.100243 4.902011 2.534750 7.134283 5.998796 8.019096 7.021655 7.971580 5.909058 5.892552 3.530325 5.624623 4.802529 1.775223 0.000000 2.783991 2.838107 2.183553 4.155442 3.320511 4.582776 4.189179 4.519907 1.109358 4.860857 3.808051 5.764657 4.313894 6.561407 5.325442 6.375505 4.899281 4.615757 2.296517 4.948476 5.432964 1.785927 1.780452 0.000000 4.624944 3.442898 3.938384 4.992964 3.449620 6.499698 2.169182 2.176088 5.457767 1.096221 4.710581 7.443855 7.187300 8.812488 8.594648 9.325635 4.913312 4.604858 5.488687 2.488146 2.508879 5.955161 5.980836 5.935325 0.000000 5.258333 4.258017 2.905527 6.642233 2.192448 7.655651 4.899575 3.281840 3.006220 4.504015 1.106843 8.670764 7.882264 9.750923 9.051323 9.925135 6.875701 7.014133 5.169571 5.972429 3.496477 3.466406 2.365468 3.950690 5.399678 0.000000 5.889845 4.639738 3.473223 7.165674 2.171258 8.351849 4.845898 2.603640 4.109176 4.012267 1.103248 9.472986 8.574107 10.640146 9.843354 10.810096 7.419754 7.274942 6.070521 5.914109 2.319598 4.825686 3.627424 4.874685 4.686265 1.782786 0.000000 5.254559 4.259771 2.907695 6.651495 2.192417 7.606742 4.901097 3.276676 3.005171 4.500752 1.106959 8.809843 7.571202 9.831196 8.732890 9.799561 7.131201 6.820926 5.240902 5.980321 3.489296 3.906512 2.330281 3.535378 5.396689 1.780845 1.782310 0.000000 3.899874 5.046724 6.213186 2.756950 7.423343 2.176741 5.395322 7.647679 6.397527 6.750065 8.721071 1.096966 3.436609 2.178778 3.918522 3.442267 2.360149 3.437330 4.010184 4.844625 8.692469 5.902287 7.468966 6.277321 7.250685 8.765261 9.552320 9.078701 0.000000 2.803232 3.907716 4.638405 2.749098 5.912925 2.176096 4.756312 6.485696 4.471323 5.991693 6.974022 3.433453 1.096335 3.920236 2.181082 3.445821 3.821074 2.880950 2.757180 4.731372 7.532053 4.626527 5.415348 3.666975 6.767148 7.325269 7.899518 6.809650 4.339403 0.000000 5.724596 7.060530 8.077272 4.732403 9.414375 3.449457 7.626003 9.827567 7.902123 9.022723 10.592786 2.178259 3.919726 1.095810 3.439700 2.179401 4.716701 5.324918 5.539604 7.132748 10.906594 7.349386 8.919114 7.537055 9.590572 10.587612 11.525759 10.777676 2.505705 5.016030 0.000000 5.039933 6.295848 6.935213 4.730085 8.272585 3.449909 7.190318 8.952826 6.434533 8.472449 9.202828 3.917531 2.176427 3.438826 1.095965 2.180113 5.596053 4.988845 4.706951 7.060846 10.006238 6.361488 7.277159 5.544616 9.234300 9.423763 10.193858 8.943787 5.014483 2.510494 4.346765 0.000000 6.160154 7.552461 8.371957 5.464826 9.768315 3.941276 8.341690 10.371424 7.921588 9.730107 10.800291 3.443786 3.444310 2.180871 2.182569 1.095754 5.933960 5.915054 5.812543 8.012751 11.463311 7.542468 8.843447 7.248016 10.416636 10.871855 11.803380 10.726219 4.348243 4.352026 2.513278 2.513483 0.000000 C15H17N 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 0 194.16719999999992 AuxInfo=1/0/N:11,9,16,14,15,10,8,12,13,7,4,5,3,6,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33NC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s2;s5;s3;s7s8;s5;s6;s6;s12;s13;s14s15;s4;s4;s1;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4087017 0.2187216 0.1991170 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= 8515 NPrTT= 43165 LenC2= 7596 LenP2D= 24926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.398486039745 -635.499145355582 -0.100659315837 -635.658122229928 -0.158976874346 -635.655345403154 0.002776826774 -635.677590082319 -0.022244679165 -635.678019788707 -0.000429706389 -635.678033421951 -0.000013633244 -635.678041556722 -0.000008134770 -635.678049057963 -0.000007501242 -635.678049064705 -0.000000006742 -635.678049288905 -0.000000224200 -635.678049340887 -0.000000051981 -635.678049352468 -0.000000011581 -635.678049352836 -0.000000000368 -635.678049352857 -0.000000000022 -635.678049352870 -0.000000000012 -635.678049353 16 6.322302165189e+02 -3.435715567056e+03 1.187552367790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 4.38D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 9.07D+01 1.51D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.99D-01 6.88D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 5.89D-05 6.17D-04. 58 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.12D-08 8.02D-06. 6 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 7.61D-13 6.75D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 7.40D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.166 10.321 157.627 -11.583 8.123 105.808 407.189 27.342 305.677 -30.369 25.228 192.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771.700S Tue Sep 5 01:50:26 2017 -14.00358 -9.93645 -9.93159 -9.92175 -9.91208 -9.91188 -9.91130 -9.91106 -9.90942 -9.89885 -9.89541 -9.88931 -9.88730 -9.88284 -9.88232 -9.87710 -0.84978 -0.78204 -0.75596 -0.70309 -0.69120 -0.67917 -0.66652 -0.62441 -0.61072 -0.59405 -0.55172 -0.53686 -0.52396 -0.50243 -0.47317 -0.45231 -0.43729 -0.42039 -0.40914 -0.40640 -0.38649 -0.38133 -0.37683 -0.37187 -0.36744 -0.35479 -0.35163 -0.34496 -0.33844 -0.32787 -0.32351 -0.30698 -0.30561 -0.29861 -0.29219 -0.27956 -0.24550 -0.23162 -0.22559 -0.19680 -0.15711 -0.04563 -0.04288 -0.01754 -0.00227 0.06344 0.08502 0.08944 0.10171 0.10624 0.11098 0.11527 0.12419 0.12753 0.13061 0.13862 0.14305 0.14568 0.15542 0.15822 0.16346 0.16709 0.17274 0.17656 0.18155 0.18632 0.20142 0.20766 0.21986 0.23503 0.23692 0.24347 0.24975 0.25586 0.26438 0.27094 0.28456 0.28557 0.30008 0.30078 0.30815 0.31687 0.32693 0.33285 0.34145 0.34307 0.35022 0.35309 0.35651 0.36364 0.36958 0.37283 0.38455 0.39253 0.39442 0.39849 0.40393 0.40959 0.41395 0.41962 0.42759 0.43113 0.44167 0.44348 0.44788 0.45818 0.46345 0.47727 0.49018 0.49605 0.50807 0.52098 0.56069 0.57225 0.57829 0.59766 0.59907 0.62270 0.62952 0.64699 0.65037 0.66380 0.68206 0.71063 0.72933 0.74584 0.76109 0.77784 0.83882 0.87966 0.89000 0.90047 0.90815 0.92670 0.93520 0.95576 0.97001 0.98206 1.01790 1.02491 1.03378 1.05087 1.05847 1.08353 1.09523 1.10252 1.11456 1.13694 1.13941 1.16306 1.17075 1.21024 1.22815 1.23822 1.28213 1.31326 1.32347 1.35795 1.39408 1.46771 1.47781 1.55306 22.30588 22.34259 22.52616 22.54886 22.56913 22.61065 22.62144 22.64092 22.64789 22.65736 22.67558 22.68795 22.73556 22.77142 22.81930 31.55783 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 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 H -0.444055 0.332492 0.129599 -0.481549 0.369780 0.415861 -0.394804 -0.469220 -0.875857 -0.237055 -0.846355 -0.441270 -0.388813 -0.221825 -0.222783 -0.239426 0.218204 0.224174 0.316866 0.236133 0.225785 0.223144 0.257952 0.232835 0.216271 0.226956 0.230885 0.226630 0.236054 0.258171 0.227647 0.227450 0.230126 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 N C C C C C C C C C C C C C C C -0.127190 0.332492 0.129599 -0.039171 0.369780 0.415861 -0.158671 -0.243435 -0.161926 -0.020784 -0.161885 -0.205216 -0.130642 0.005822 0.004666 -0.009299 0.00000 7.12013985e-01 3.86253722e-01 -2.16382380e-01 2.45165879e+02 1.03211452e+01 1.57626514e+02 -1.15834298e+01 8.12256414e+00 1.05808313e+02 -7.3368 -0.0008 -0.0006 -0.0005 4.9426 9.3532 23.5665 28.5082 56.4949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4564 28.4473 56.4875 94.7440 137.6935 164.7395 175.5545 191.0606 218.5435 226.5959 281.3912 293.5013 332.8230 363.1718 395.5221 409.6366 461.4040 494.2752 501.1766 522.5785 536.2866 572.9122 591.8017 616.8811 703.4339 711.5218 719.0949 752.2414 773.7892 805.7872 826.2903 856.5685 857.2405 889.5047 919.0331 955.7386 979.6941 987.4668 991.7703 992.2067 998.6683 1025.6221 1026.2792 1048.4403 1048.6453 1084.3872 1098.1484 1140.8795 1172.3050 1182.7877 1185.4477 1195.1781 1208.5805 1222.0981 1259.5246 1301.4743 1323.0559 1347.3488 1376.5599 1387.0994 1393.9396 1400.6950 1431.3145 1440.1132 1458.3353 1467.2381 1468.4367 1482.2697 1490.9111 1492.4316 1498.5655 1514.7014 1594.2606 1599.3319 1610.9531 1615.8797 2914.7996 2943.2762 2967.1505 2970.5211 3006.1198 3045.1146 3081.5906 3106.9360 3119.7174 3120.2435 3124.6852 3137.0403 3141.3069 3147.6725 3162.3526 3164.0366 3572.9614 3.7398 4.0313 4.1999 3.3264 1.6297 3.6292 1.6888 1.1006 3.5449 3.0267 2.8444 3.5878 2.5912 1.9823 1.7087 2.0416 3.2244 4.6362 3.1504 3.7235 4.3799 3.6610 4.8791 6.3420 2.3941 3.1964 1.9841 1.7035 1.7254 4.6597 3.5927 1.2855 1.3325 2.2593 1.3803 1.3191 1.3904 2.3905 1.6956 2.1053 1.4103 1.5027 2.0445 2.1570 1.6577 1.5650 1.8960 2.8980 1.0547 1.6512 1.1212 1.8956 1.3607 1.8970 1.7557 1.6416 1.5476 1.8066 3.5929 4.5149 1.3679 1.2252 1.9175 2.1372 1.7714 1.2974 1.1737 1.9783 1.1211 1.1567 1.1767 1.8792 6.0826 5.5881 6.3200 6.1208 1.0641 1.0431 1.0953 1.0377 1.0957 1.0975 1.0977 1.0917 1.0861 1.0856 1.0869 1.0917 1.0928 1.0963 1.0966 1.1016 1.0763 0.0012 0.0019 0.0079 0.0176 0.0182 0.0580 0.0307 0.0237 0.0998 0.0916 0.1327 0.1821 0.1691 0.1540 0.1575 0.2018 0.4045 0.6673 0.4662 0.5991 0.7422 0.7080 1.0068 1.4219 0.6980 0.9534 0.6045 0.5680 0.6087 1.7826 1.4452 0.5557 0.5769 1.0532 0.6869 0.7099 0.7863 1.3734 0.9826 1.2211 0.8287 0.9313 1.2688 1.3970 1.0740 1.0843 1.3472 2.2224 0.8540 1.3611 0.9283 1.5954 1.1710 1.6693 1.6410 1.6383 1.5961 1.9323 4.0113 5.1181 1.5660 1.4163 2.3144 2.6115 2.2196 1.6457 1.4912 2.5609 1.4683 1.5180 1.5569 2.5403 9.1088 8.4215 9.6634 9.4162 5.3265 5.3239 5.6816 5.3950 5.8339 5.9959 6.1417 6.2091 6.2281 6.2271 6.2527 6.3299 6.3533 6.3999 6.4614 6.4977 8.0957 0.1272 0.0150 0.4300 1.8179 0.0324 0.6010 2.4330 4.2353 0.5950 0.3800 3.7179 3.4898 0.3463 42.1839 66.7395 36.0863 1.6288 2.0085 0.5711 4.0466 10.3483 1.2560 4.9939 0.2581 29.6310 20.2523 10.0604 50.6300 67.6642 0.6358 2.4120 0.1810 0.2071 0.3776 4.5405 0.4369 0.3495 3.4772 14.1163 2.1930 1.3428 8.8839 10.1416 3.4248 1.6406 12.6470 17.8382 33.5732 0.0550 1.2092 1.6294 0.1759 8.6722 8.3082 1.4902 39.2380 25.1689 25.5866 34.3012 12.7438 1.4350 11.7736 9.9788 17.8426 23.1748 57.5813 46.1314 37.1865 28.6475 30.9092 19.9488 110.6475 0.9906 25.1253 181.3773 0.1865 68.4754 41.1618 25.3046 40.7267 25.6249 24.1761 26.2206 17.3617 6.6070 4.8693 0.4142 16.6738 42.0853 39.1686 22.7705 22.8126 24.7328 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 1 -0.01 0.01 -0.10 0.00 0.00 -0.06 -0.01 0.01 0.02 0.00 0.01 -0.12 0.00 0.00 0.06 0.00 0.01 -0.06 0.01 -0.01 -0.08 0.01 -0.01 0.04 -0.02 0.02 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.15 0.09 -0.12 0.11 -0.08 0.13 -0.16 0.09 -0.14 0.18 -0.08 0.11 -0.09 0.01 -0.02 0.08 0.03 0.05 -0.15 -0.02 -0.03 -0.15 -0.02 0.01 -0.11 0.01 -0.01 -0.14 0.01 -0.01 0.08 -0.06 0.05 0.02 -0.02 0.02 0.11 0.02 -0.01 0.02 0.02 -0.02 -0.06 -0.05 0.04 0.16 0.00 0.00 0.18 0.02 -0.02 0.17 0.16 -0.21 0.18 -0.15 0.23 -0.28 0.16 -0.24 0.31 -0.15 0.20 -0.17 0.01 -0.04 0.14 0.00 0.05 0.17 -0.01 0.02 0.07 -0.02 0.01 0.07 -0.01 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