Gaussian 09 GINC-KIMIK2025 CBGUSER 000210910 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.58809999999994 0 1 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19785.inp" -scrdir="/scratch/" chk=000210910.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 000210910 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 8 9 4 6 15 5 7 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 12 29 13 30 14 31 14 32 1.7281 1.5119 1.4969 1.4932 1.5674 1.5319 1.1238 1.5152 1.5289 1.1274 1.4072 1.4033 1.0969 1.0948 1.0971 1.0946 1.0948 1.1009 1.0993 1.1018 1.1043 1.102 1.1019 1.0993 1.396 1.0894 1.3977 1.0907 1.3966 1.0893 1.3952 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 2 2 4 4 6 3 3 3 5 5 7 4 4 10 3 3 3 17 17 18 4 4 4 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 5 5 12 5 5 13 10 10 14 11 11 14 1 1 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 4 6 15 6 15 15 5 7 16 7 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 110.3593 112.9443 109.1335 107.3162 111.8234 110.8028 111.4947 107.562 107.7815 109.4237 112.6913 107.0366 113.3622 107.5203 106.4384 118.6945 122.1909 119.1137 110.7721 111.9595 111.6099 106.9485 107.4913 107.8268 111.3775 112.6396 109.8293 107.9713 108.0491 106.7645 114.8991 108.7106 109.2475 108.3695 108.4865 106.829 108.8538 109.3437 114.9197 106.4487 108.7412 108.2011 120.8279 119.9608 119.2113 120.7807 119.9667 119.2523 118.6442 120.7541 120.6017 118.7336 120.6367 120.6297 119.0124 119.0879 121.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 7 7 16 16 3 3 3 5 5 5 16 16 16 4 4 11 11 4 4 10 10 5 5 29 29 5 5 30 30 10 10 31 31 11 11 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 15 4 6 15 23 24 25 23 24 25 26 27 28 26 27 28 5 7 16 5 7 16 5 7 16 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 12 -71.9927 165.44 45.1723 165.5454 42.9781 -77.2897 -65.7894 172.6076 56.3744 58.8821 -62.7209 -178.9541 -70.1856 173.9026 52.0238 166.6697 50.7579 -71.1209 166.0013 -66.9 49.7751 -71.2279 55.8708 172.5459 46.7347 173.8334 -69.4914 168.456 -72.2621 48.7195 48.3047 167.5865 -71.4318 -69.5258 49.756 170.7377 -81.8934 97.7649 151.3876 -28.9542 34.0253 -146.3164 174.3248 -64.1913 54.665 -60.6978 60.7861 179.6424 57.2943 178.7782 -62.3655 179.6801 -0.4077 0.0111 179.9233 -179.7428 0.4553 -0.0859 -179.8878 0.0283 179.9495 -179.8846 0.0367 0.1186 -179.8465 179.9219 -0.0432 179.9838 0.006 0.0624 -179.9155 179.9435 -0.0787 -0.0914 179.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7105 LenP2D= 23636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.04D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00319 0.00359 0.00390 0.00446 0.00505 0.00686 0.01419 0.01830 0.02032 0.02070 0.02084 0.02112 0.02133 0.02138 0.02141 0.02145 0.03876 0.04364 0.04982 0.05222 0.05417 0.05442 0.05621 0.05657 0.05863 0.05888 0.06796 0.06833 0.07122 0.07280 0.14295 0.15185 0.15878 0.15938 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16022 0.16031 0.16075 0.16093 0.16248 0.17180 0.17656 0.18343 0.18730 0.19346 0.20858 0.22012 0.23706 0.24192 0.24996 0.25205 0.26308 0.29296 0.29808 0.30007 0.30928 0.31168 0.31669 0.31895 0.33106 0.33216 0.33450 0.33492 0.33611 0.33758 0.33792 0.33937 0.34110 0.34175 0.34269 0.34340 0.34669 0.34886 0.34891 0.34936 0.35093 0.37159 0.41538 0.41808 0.44290 0.45124 0.46269 0.51074 RFO step: Lambda=-3.59573907D-08. 1 2 0.00121757 0.00000065 0.00000037 0.00000003 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 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 3.45409 2.82676 2.79782 2.79832 2.98738 2.91801 2.12435 2.89530 2.91471 2.09387 2.68640 2.67995 2.08487 2.08467 2.08739 2.08858 2.08800 2.08495 2.11771 2.08647 2.08403 2.08074 2.08745 2.11691 2.66764 2.07328 2.67280 2.06847 2.66111 2.06737 2.65728 2.06744 1.97247 1.99012 1.92426 1.92804 1.95030 1.90979 1.93811 1.85633 1.87800 1.92771 1.94910 1.85713 2.00322 1.84482 1.87196 2.07970 2.14861 2.05484 1.91567 1.95251 1.93754 1.87292 1.89232 1.89075 1.93842 1.95999 1.90661 1.88282 1.90364 1.87042 1.97323 1.90533 1.94167 1.88336 1.88553 1.87111 1.93278 1.89991 1.98131 1.87695 1.88772 1.88178 2.12584 2.08504 2.07222 2.12074 2.09521 2.06719 2.06893 2.11130 2.10294 2.07399 2.10741 2.10178 2.08021 2.08096 2.12200 -1.10740 3.00874 0.93062 2.96011 0.79306 -1.28506 -0.99831 -3.09475 1.12699 1.25176 -0.84469 -2.90613 -1.07292 -3.13287 1.05442 2.96982 0.90986 -1.18603 2.95911 -1.07238 0.96492 -1.15005 1.10165 3.13895 0.88823 3.13992 -1.10596 2.96153 -1.24464 0.86980 0.80014 2.87716 -1.29159 -1.22480 0.85222 2.96665 -1.25176 1.88032 2.80928 -0.34183 0.75020 -2.40090 3.03936 -1.13376 0.93887 -1.03262 1.07745 -3.13310 1.01106 3.12113 -1.08943 3.12688 -0.02893 -0.00571 3.12166 -3.12707 0.02450 0.00514 -3.12648 0.00006 3.13626 -3.12741 0.00878 0.00104 -3.13897 3.13282 -0.00719 3.14070 0.00648 0.00448 -3.12974 -3.14125 -0.00703 -0.00124 3.13299 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00006 0.00022 -0.00008 -0.00006 0.00012 0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00008 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00109 -0.00114 -0.00113 -0.00111 -0.00116 -0.00115 -0.00066 -0.00067 -0.00071 -0.00049 -0.00050 -0.00054 0.00030 0.00032 0.00035 0.00028 0.00029 0.00032 -0.00050 -0.00049 -0.00054 -0.00039 -0.00038 -0.00043 -0.00047 -0.00046 -0.00051 0.00037 0.00034 0.00039 0.00036 0.00033 0.00038 0.00040 0.00038 0.00042 -0.00040 -0.00047 -0.00044 -0.00051 -0.00040 -0.00047 -0.00010 -0.00011 -0.00006 -0.00009 -0.00010 -0.00004 -0.00007 -0.00008 -0.00003 -0.00008 -0.00008 -0.00001 -0.00001 0.00008 0.00010 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00020 0.00003 0.00005 0.00005 -0.00008 0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00008 0.00001 0.00006 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00014 0.00012 -0.00002 -0.00014 0.00007 0.00003 -0.00004 0.00012 -0.00005 -0.00005 0.00003 -0.00003 0.00000 0.00010 -0.00006 -0.00001 0.00007 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00010 0.00005 0.00002 -0.00010 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00006 0.00000 0.00001 -0.00006 -0.00002 0.00001 0.00007 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00006 -0.00012 0.00004 0.00008 -0.00009 0.00004 0.00005 -0.00007 -0.00010 0.00017 0.00027 0.00035 0.00025 0.00022 0.00030 0.00019 0.00080 0.00081 0.00087 0.00072 0.00073 0.00079 -0.00039 -0.00037 -0.00043 -0.00039 -0.00037 -0.00043 -0.00030 -0.00041 -0.00030 -0.00048 -0.00059 -0.00048 -0.00035 -0.00046 -0.00034 -0.00031 -0.00031 -0.00033 -0.00020 -0.00021 -0.00022 -0.00024 -0.00024 -0.00026 -0.00036 -0.00042 -0.00024 -0.00029 -0.00035 -0.00041 0.00057 0.00059 0.00051 0.00044 0.00046 0.00039 0.00049 0.00051 0.00044 -0.00009 -0.00014 -0.00003 -0.00009 0.00008 0.00008 0.00003 0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 0.00001 0.00002 0.00001 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00005 -0.00005 -0.00005 0.00023 0.00004 0.00004 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00000 0.00005 0.00001 -0.00006 -0.00004 -0.00002 -0.00004 -0.00005 0.00007 0.00004 -0.00008 -0.00003 0.00007 0.00004 -0.00005 0.00005 -0.00006 -0.00001 0.00002 -0.00003 0.00005 0.00005 -0.00007 -0.00001 0.00008 0.00003 -0.00005 0.00007 -0.00001 -0.00005 0.00002 -0.00007 0.00003 0.00006 0.00003 0.00001 -0.00006 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00003 -0.00004 0.00007 -0.00015 0.00005 0.00010 -0.00012 0.00006 0.00006 -0.00009 -0.00013 0.00022 -0.00082 -0.00079 -0.00088 -0.00090 -0.00087 -0.00096 0.00013 0.00014 0.00016 0.00023 0.00023 0.00025 -0.00009 -0.00005 -0.00008 -0.00012 -0.00008 -0.00011 -0.00080 -0.00090 -0.00084 -0.00087 -0.00097 -0.00091 -0.00082 -0.00092 -0.00086 0.00006 0.00003 0.00006 0.00016 0.00012 0.00016 0.00016 0.00013 0.00016 -0.00077 -0.00090 -0.00068 -0.00080 -0.00075 -0.00088 0.00046 0.00048 0.00046 0.00035 0.00036 0.00034 0.00042 0.00043 0.00041 -0.00017 -0.00022 -0.00005 -0.00009 0.00016 0.00018 0.00003 0.00005 0.00001 0.00001 0.00005 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00005 -0.00007 -0.00006 -0.00007 -0.00005 3.45433 2.82680 2.79786 2.79837 2.98735 2.91801 2.12436 2.89527 2.91474 2.09387 2.68638 2.67993 2.08486 2.08465 2.08739 2.08857 2.08801 2.08494 2.11768 2.08648 2.08403 2.08074 2.08745 2.11686 2.66773 2.07328 2.67285 2.06848 2.66105 2.06733 2.65726 2.06740 1.97242 1.99019 1.92431 1.92796 1.95028 1.90986 1.93815 1.85628 1.87805 1.92765 1.94909 1.85715 2.00319 1.84487 1.87200 2.07962 2.14860 2.05492 1.91570 1.95246 1.93761 1.87290 1.89227 1.89077 1.93836 1.96002 1.90666 1.88286 1.90365 1.87036 1.97323 1.90536 1.94170 1.88334 1.88553 1.87107 1.93279 1.89988 1.98129 1.87693 1.88774 1.88182 2.12584 2.08498 2.07228 2.12071 2.09518 2.06725 2.06878 2.11135 2.10305 2.07388 2.10747 2.10183 2.08012 2.08083 2.12222 -1.10822 3.00795 0.92974 2.95921 0.79220 -1.28602 -0.99817 -3.09461 1.12714 1.25199 -0.84445 -2.90588 -1.07300 -3.13292 1.05435 2.96970 0.90978 -1.18614 2.95830 -1.07328 0.96408 -1.15092 1.10068 3.13805 0.88741 3.13901 -1.10681 2.96159 -1.24461 0.86985 0.80030 2.87729 -1.29143 -1.22464 0.85235 2.96682 -1.25253 1.87942 2.80860 -0.34263 0.74946 -2.40178 3.03982 -1.13328 0.93933 -1.03227 1.07782 -3.13276 1.01148 3.12156 -1.08901 3.12671 -0.02914 -0.00576 3.12157 -3.12691 0.02468 0.00517 -3.12643 0.00007 3.13626 -3.12736 0.00884 0.00106 -3.13896 3.13281 -0.00720 3.14077 0.00653 0.00454 -3.12970 -3.14132 -0.00709 -0.00130 3.13293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004609 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.150153e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 8 9 4 6 15 5 7 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 12 29 13 30 14 31 14 32 1.8278 1.4959 1.4805 1.4808 1.5809 1.5441 1.1242 1.5321 1.5424 1.108 1.4216 1.4182 1.1033 1.1032 1.1046 1.1052 1.1049 1.1033 1.1206 1.1041 1.1028 1.1011 1.1046 1.1202 1.4117 1.0971 1.4144 1.0946 1.4082 1.094 1.4062 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 2 2 4 4 6 3 3 3 5 5 7 4 4 10 3 3 3 17 17 18 4 4 4 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 5 5 12 5 5 13 10 10 14 11 11 14 1 1 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 4 6 15 6 15 15 5 7 16 7 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 113.014 114.0255 110.2523 110.4683 111.7441 109.423 111.0457 106.3599 107.6016 110.4494 111.6755 106.406 114.7762 105.7004 107.2552 119.1579 123.1065 117.7334 109.7596 111.8708 111.0131 107.3103 108.4219 108.3322 111.0635 112.2994 109.2406 107.8779 109.0706 107.167 113.0579 109.1673 111.2496 107.9087 108.033 107.2068 110.7402 108.8566 113.5208 107.5415 108.1585 107.8178 121.8016 119.4638 118.7297 121.5096 120.0469 118.441 118.5409 120.9685 120.4898 118.8311 120.7459 120.4229 119.1871 119.2302 121.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 7 7 16 16 3 3 3 5 5 5 16 16 16 4 4 11 11 4 4 10 10 5 5 29 29 5 5 30 30 10 10 31 31 11 11 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 15 4 6 15 23 24 25 23 24 25 26 27 28 26 27 28 5 7 16 5 7 16 5 7 16 17 18 19 17 18 19 17 18 19 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 -63.4493 172.3881 53.3204 169.6017 45.4391 -73.6286 -57.1987 -177.3162 64.5717 71.7204 -48.3971 -166.5092 -61.4735 -179.5004 60.414 170.158 52.1311 -67.9545 169.5442 -61.4429 55.2859 -65.8929 63.1199 179.8487 50.8916 179.9044 -63.3667 169.683 -71.3126 49.8356 45.8448 164.8492 -74.0026 -70.1759 48.8285 169.9767 -71.7208 107.7344 160.9596 -19.5852 42.9834 -137.5614 174.1424 -64.9595 53.7933 -59.1645 61.7336 -179.5136 57.9295 178.8276 -62.4196 179.1573 -1.6574 -0.3271 178.8582 -179.168 1.4035 0.2945 -179.1341 0.0035 179.6942 -179.1877 0.5031 0.0597 -179.8496 179.4972 -0.4121 179.9491 0.3712 0.2568 -179.3211 -179.9804 -0.4027 -0.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.58809999999994 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.142958 0.000000 6.706421 1.511851 0.000000 6.029430 2.480571 1.567437 0.000000 4.514757 3.805887 2.516428 1.515229 0.000000 6.813831 2.520755 1.531866 2.561850 3.113423 0.000000 6.809770 3.045189 2.577507 1.528949 2.543805 3.025852 0.000000 8.434800 1.496885 2.470026 3.025907 4.247420 3.824384 3.839333 0.000000 9.126637 1.493193 2.505079 3.830288 5.013745 2.854057 4.292766 2.436291 0.000000 3.990063 4.455348 3.248041 2.514663 1.407169 4.079135 3.789427 4.498359 5.632760 0.000000 3.992075 4.793764 3.438153 2.555518 1.403287 3.443420 2.948755 5.486718 5.865591 2.422986 0.000000 2.697763 5.789734 4.489139 3.809607 2.437667 5.066869 4.937404 5.854786 6.881744 1.395980 2.805448 0.000000 2.697672 6.057168 4.630701 3.837453 2.435209 4.568240 4.321647 6.650817 7.076514 2.803360 1.397696 2.440596 0.000000 1.728123 6.454093 5.036713 4.301379 2.786633 5.248984 5.126842 6.782477 7.497880 2.401744 2.403168 1.396586 1.395233 0.000000 6.328980 2.180705 1.123810 2.186968 2.627052 2.158942 3.517777 2.628271 2.928172 2.869169 3.679689 4.015297 4.634557 4.748584 0.000000 6.441493 2.597621 2.182541 1.127436 2.143733 3.505345 2.141124 2.551549 4.069745 2.623368 3.385661 3.991742 4.533371 4.749059 2.550333 0.000000 5.909958 3.465101 2.177507 2.723056 2.722936 1.096866 3.201080 4.638095 3.932233 3.719243 2.683147 4.474603 3.653640 4.425056 2.560312 3.786357 0.000000 7.350417 2.898072 2.190745 3.518297 3.997869 1.094761 4.088805 4.146374 2.687754 4.757375 4.342128 5.662808 5.317692 5.886448 2.447629 4.348567 1.761168 0.000000 7.523884 2.713109 2.188178 2.919129 3.695596 1.097097 2.809042 4.168675 2.962940 4.851980 3.853355 5.874692 5.076375 5.945859 3.087788 3.864127 1.769211 1.771301 0.000000 6.726109 3.980827 3.532423 2.180825 2.825046 4.060602 1.094624 4.525731 5.307058 3.954282 3.099454 4.983929 4.331988 5.115039 4.349955 2.462965 4.084382 5.138921 3.861429 0.000000 6.757014 3.544211 2.892754 2.196550 2.844742 2.750905 1.094766 4.610016 4.540101 4.230869 2.768625 5.216514 4.111903 5.144302 3.861957 3.086288 2.742176 3.814401 2.326969 1.770932 0.000000 7.871222 2.661502 2.777910 2.166020 3.486366 3.292929 1.100905 3.469127 3.821308 4.624821 4.019377 5.870811 5.403998 6.170773 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1.798794 1.777013 0.000000 8.516861 2.178879 2.773453 3.431397 4.462722 4.168083 4.437829 1.120646 2.830103 4.446481 5.815826 5.757209 6.881581 6.834926 2.502547 2.917735 4.879191 4.361117 4.714776 5.116132 5.197452 4.155591 0.000000 9.843635 2.117663 3.427297 4.022275 5.402405 4.627113 4.436468 1.104114 2.577354 5.767127 6.605110 7.157254 7.856323 8.072280 3.697072 3.591469 5.539180 4.876734 4.771750 5.124411 5.173925 3.734936 1.798852 0.000000 8.458072 2.142837 2.795221 2.711160 4.025299 4.248428 3.249113 1.102819 3.389572 4.404581 5.254510 5.799466 6.476059 6.682724 3.099892 1.987493 4.899824 4.826672 4.493264 3.723665 4.203138 2.818180 1.799228 1.776424 0.000000 9.321368 2.135412 2.780735 4.160369 5.242045 2.548444 4.408048 3.389392 1.101078 5.926156 5.981839 7.115437 7.163529 7.642509 3.323844 4.664608 3.632041 2.241824 2.437201 5.498606 4.356394 3.998289 3.857989 3.566692 4.229441 0.000000 10.277780 2.114321 3.435525 4.635123 5.943504 3.912333 4.913628 2.600669 1.104630 6.480628 6.929284 7.795922 8.177946 8.536862 3.837694 4.735738 5.001614 3.769156 3.878802 5.885976 5.210125 4.229742 3.115434 2.257911 3.561658 1.779254 0.000000 9.171932 2.184426 2.823438 4.323156 5.289419 3.209597 5.081406 2.805131 1.120221 5.551011 6.328709 6.729272 7.391512 7.544500 2.757085 4.521627 4.174213 2.747778 3.649041 6.101945 5.320244 4.758640 2.751739 3.029534 3.853784 1.798908 1.797885 0.000000 4.963534 4.190318 3.139953 2.734823 2.181493 4.162242 4.211569 4.080863 5.242221 1.097134 3.428762 2.164577 3.916411 3.414339 2.490591 2.501909 3.970030 4.675074 5.039015 4.497689 4.805986 4.822771 3.664395 5.158810 3.872762 5.774479 6.068913 5.102990 0.000000 4.959696 4.978239 3.806680 2.823263 2.182617 3.593681 2.638172 5.798072 6.049478 3.430794 1.094585 3.920374 2.161766 3.412758 4.360378 3.695920 2.907899 4.593282 3.647378 2.670768 2.204863 3.705123 6.216653 6.729539 5.458107 5.883944 6.907533 6.529893 4.345409 0.000000 2.928392 6.510080 5.229741 4.733524 3.467707 5.755454 6.014617 6.568660 7.441295 2.186084 3.919979 1.094005 3.445373 2.177891 4.567641 4.754047 5.131248 6.178105 6.669864 6.101637 6.349687 6.867836 6.102865 7.651016 6.348509 7.795575 8.373546 7.190797 2.502090 5.014285 0.000000 2.926223 7.037285 5.649855 4.778783 3.462685 5.354103 5.032507 7.747186 8.025264 3.913442 2.186219 3.445274 1.094040 2.175379 5.798336 5.470972 4.357710 6.112737 5.686902 4.905121 4.692347 6.127698 7.898060 8.780873 7.416293 7.872068 8.994401 8.260251 5.010387 2.495100 4.344943 0.000000 1.5084298 0.2410837 0.2350167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7081 LenP2D= 23494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.83D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -981.728510270951 -981.815737083853 -0.087226812902 -982.017140548155 -0.201403464302 -982.020714386888 -0.003573838733 -982.044129092036 -0.023414705148 -982.044399984226 -0.000270892191 -982.044432065593 -0.000032081366 -982.044437257520 -0.000005191928 -982.044645300554 -0.000208043034 -982.044645355125 -0.000000054572 -982.044645488969 -0.000000133844 -982.044645765446 -0.000000276477 -982.044645769803 -0.000000004357 -982.044645770141 -0.000000000338 -982.044645770160 -0.000000000019 -982.044645770134 0.000000000026 -982.044645770 16 9.784673678702e+02 -4.273909636755e+03 1.328909567288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61392941e-01 1.78873902e-01 -1.41829845e-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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044548100 0.004963114 -0.010850511 -0.000715940 0.013596480 -0.011169817 0.008027854 -0.000043871 0.007002447 0.000391114 0.008063358 0.006249784 0.009276559 0.002674398 0.006823278 -0.000018943 -0.002219301 -0.001328355 0.009370563 -0.001953110 0.001434108 0.002620508 -0.013573917 0.011212220 0.001432073 -0.011593258 0.011648102 0.001785382 0.002349323 -0.000753672 0.002080064 -0.006164031 0.000025725 -0.000443150 0.007347824 -0.000451507 -0.001431250 -0.006609835 -0.000714844 0.020920112 -0.002467825 0.005013741 0.002103435 -0.000236506 0.001503940 -0.005264553 -0.008923123 -0.008375374 -0.004571855 0.000648694 -0.000164613 0.002438964 0.001565171 -0.004971297 0.002776019 -0.003193677 0.002484950 -0.004573301 0.000092215 0.005120862 -0.001578712 -0.005392753 -0.002523762 0.002185090 0.000919319 -0.000326356 -0.002710815 0.006253742 -0.008980421 0.002216945 0.000631104 -0.000013644 0.002396691 0.002549328 -0.001062182 -0.000078063 0.000103642 -0.002496273 0.000945199 0.001700911 0.001993835 -0.003177784 0.006933656 -0.007588607 0.003252233 0.003516515 0.001408735 -0.000147673 -0.002236771 0.000926711 -0.002308711 0.002799161 -0.000432993 -0.002649955 -0.002099977 -0.000644211 0.044548100 0.007063792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.053890804068 -982.053938254872 -0.000047450803 -982.053938114106 0.000000140766 -982.054050882781 -0.000112768675 -982.054051236224 -0.000000353443 -982.054051174013 0.000000062211 -982.054051263282 -0.000000089268 -982.054051268371 -0.000000005090 -982.054051268559 -0.000000000188 -982.054051268548 0.000000000011 -982.054051268574 -0.000000000026 -982.054051269 11 9.779237762281e+02 -4.249288864305e+03 1.316886645305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -100.698267 -13.990876 -9.963942 -9.931388 -9.919892 -9.918973 -9.918206 -9.914093 -9.912978 -9.911851 -9.909791 -9.909466 -9.881209 -9.878530 -9.177295 -7.002978 -6.989356 -6.989058 -0.836415 -0.806305 -0.763979 -0.720693 -0.687326 -0.668341 -0.647117 -0.631276 -0.590466 -0.571090 -0.555031 -0.527123 -0.489238 -0.457307 -0.435278 -0.427729 -0.417760 -0.411731 -0.402594 -0.388261 -0.381528 -0.374271 -0.354796 -0.348500 -0.341411 -0.340064 -0.338233 -0.333101 -0.321543 -0.314925 -0.312716 -0.297610 -0.290850 -0.281889 -0.272344 -0.264586 -0.236198 -0.212849 -0.162466 -0.048366 -0.042668 -0.011061 0.073852 0.077930 0.082905 0.092548 0.096159 0.100614 0.111339 0.124118 0.127655 0.136208 0.139929 0.145842 0.149387 0.153494 0.159758 0.166732 0.169011 0.174199 0.180950 0.186902 0.192347 0.198417 0.207110 0.216246 0.220024 0.230038 0.239264 0.242468 0.260055 0.276899 0.279271 0.285512 0.296113 0.300901 0.314525 0.323309 0.327280 0.340655 0.342611 0.345788 0.358650 0.361579 0.363052 0.375145 0.381807 0.394363 0.400752 0.408643 0.414951 0.416988 0.428700 0.435234 0.453977 0.454953 0.463957 0.482266 0.500060 0.506220 0.519509 0.527074 0.543936 0.572529 0.605648 0.610506 0.633872 0.640562 0.678310 0.685629 0.697852 0.721600 0.743177 0.760823 0.791944 0.814490 0.854872 0.885014 0.891408 0.910728 0.949468 0.952008 0.970579 0.985015 0.994056 1.023824 1.039344 1.057196 1.064940 1.076152 1.093037 1.103877 1.135624 1.137807 1.143472 1.147334 1.160731 1.185256 1.194045 1.224094 1.255088 1.291012 1.310717 1.337721 1.395966 1.430339 1.470137 1.554315 5.879652 5.910620 5.915086 8.808576 22.312303 22.497320 22.538683 22.566671 22.585599 22.599273 22.636857 22.644356 22.665635 22.695925 22.723948 22.776606 31.544697 217.709688 137.016905 22.049965 15.956605 15.960399 15.955172 15.954687 15.954663 15.954557 15.954466 15.957458 15.957628 15.957415 15.955922 15.956359 21.398070 20.479157 20.497475 20.497469 1.710293 1.859769 2.121824 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-0.66951 0.19423 -0.01281 1.08835 0.08478 0.72219 2.37680 -1.05704 -0.33251 -0.11261 1.18208 0.11977 1.20839 -1.30361 -1.02729 -0.45496 0.32000 -0.17552 0.14972 -0.22866 0.06153 -0.79560 -0.47415 0.75714 -1.74295 -0.10319 -0.82973 -1.24621 0.27143 0.74026 0.43938 -0.42065 -0.05551 0.63386 -1.15236 0.06101 0.10984 0.76942 -0.36993 0.97262 0.02491 2.05372 0.00598 2.20308 -0.84753 -0.67498 -0.40059 2.72713 -0.06554 0.00119 -0.09726 -0.03515 -0.24066 -0.06300 0.05123 -0.05578 0.14114 0.00535 0.01832 0.02507 -0.00224 0.00632 0.01958 -0.05831 0.09890 -0.01072 -0.04930 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97452 1.01049 1.08660 0.92813 1.78339 1.80306 1.80115 0.22887 0.22734 0.22801 0.67628 0.92668 0.89675 0.59958 0.97031 0.95833 1.15941 0.83090 0.82978 0.75786 0.90901 1.08774 1.00642 0.09239 0.26706 0.16703 1.17446 0.81406 0.73154 0.57237 0.78323 0.90510 0.86515 -0.01246 0.13999 0.01799 1.17432 0.81396 0.71981 0.64246 0.84914 0.90152 0.87097 0.04905 0.11862 0.06618 1.17442 0.81390 0.75361 0.42409 0.90081 0.90623 0.76544 -0.14312 -0.26081 0.17978 1.17421 0.81428 0.72107 0.72233 0.93198 0.88665 0.89990 0.25973 0.17560 0.20462 1.17422 0.81430 0.72077 0.72195 0.93474 0.87894 0.90144 0.25349 0.16373 0.21331 1.17429 0.81432 0.73359 0.69214 0.94061 0.83350 0.90194 0.22446 0.13588 0.17917 1.17429 0.81433 0.73302 0.69549 0.87540 0.94368 0.85558 0.16561 0.22697 0.15118 1.17439 0.81402 0.75166 0.55449 0.90902 0.92724 0.77624 0.12272 0.14877 0.23162 1.17438 0.81400 0.75128 0.56271 0.90332 0.93513 0.77574 0.03935 0.19543 0.23663 1.17438 0.81407 0.75209 0.52697 0.90623 0.92609 0.78503 0.01246 0.10356 0.22754 1.17438 0.81407 0.75174 0.52923 0.91967 0.91621 0.78165 0.08249 0.05002 0.21079 1.17451 0.81399 0.75010 0.65177 0.75112 0.95134 0.82813 -0.03167 -0.00945 0.22807 0.51466 0.28304 0.51773 0.26456 0.51058 0.24083 0.51306 0.26004 0.50952 0.26103 0.51067 0.27319 0.51349 0.27529 0.50697 0.23738 0.50815 0.30218 0.51321 0.26865 0.51636 0.25283 0.51609 0.23549 0.51359 0.26936 0.50924 0.30201 0.51560 0.24670 0.51611 0.24167 0.51212 0.23580 0.51203 0.23661 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.067352 -0.107601 0.008570 -0.206019 0.485655 -0.790359 -0.776888 -0.629894 -0.635570 -0.410157 -0.387978 -0.228411 -0.230241 -0.107917 0.202309 0.217708 0.248595 0.226895 0.229446 0.216137 0.211216 0.255646 0.189676 0.218143 0.230808 0.248423 0.217045 0.188748 0.237703 0.242224 0.252082 0.251358 0.00000 1.13710574e+00 1.87000312e-01 1.18981767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8902 0.4753 0.0302 2.9292 -102.2250 -86.9580 -94.9901 4.6152 -2.8709 0.0655 -7.5006 7.7664 -0.2658 4.6152 -2.8709 0.0655 142.4067 -5.6580 17.0077 9.7832 0.2985 4.6337 31.6841 -1.9801 5.2240 6.7701 -5223.8797 -623.9904 -551.5884 104.8602 -118.5294 16.4203 17.9572 -76.3025 29.2923 -917.4376 -951.3000 -208.4986 19.6291 -22.5501 8.5105 0 -982.0540513 6.068E-9 2.215E-5 -5.5765129,5.7740961,-0.1975832,3.4312725,-2.1344593,0.048712 C01 [X(C12H18Cl1N1)] 1.1371057 0.1870003 0.0118982 @ -0.000033360 0.000012218 -0.000005388 0.000007965 -0.000022122 -0.000004645 -0.000017274 0.000001873 -0.000019167 -0.000003697 0.000022767 0.000014470 -0.000023084 -0.000004340 -0.000000892 0.000009069 0.000003983 0.000004931 -0.000013614 -0.000001179 0.000000277 -0.000014760 0.000024006 -0.000008655 -0.000000065 0.000018974 -0.000034252 0.000054830 -0.000002455 0.000016386 0.000033976 0.000003668 0.000006606 -0.000093406 0.000042163 -0.000027930 -0.000078722 -0.000018073 -0.000012921 0.000113686 0.000011975 0.000031336 -0.000007383 0.000002217 0.000003549 0.000006344 0.000000958 -0.000002022 0.000004114 -0.000006322 -0.000003636 -0.000001887 0.000000664 0.000002352 -0.000009999 -0.000010167 -0.000005043 -0.000000342 0.000004942 -0.000006095 0.000009194 -0.000004551 -0.000004210 -0.000002797 -0.000015623 0.000000065 0.000011653 -0.000020392 0.000009179 0.000006152 -0.000003616 0.000003451 0.000011240 -0.000003386 0.000006998 -0.000001356 -0.000015900 -0.000003715 -0.000000221 -0.000014677 0.000000006 -0.000001187 -0.000024691 0.000014173 0.000009899 -0.000003559 0.000008563 0.000008074 0.000005118 0.000003522 0.000012753 -0.000005288 0.000008463 0.000004201 0.000020815 0.000004243 193.58809999999994 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210910 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.58809999999994 0 1 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2337.inp" -scrdir="/scratch/" chk=000210910-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 000210910 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000082 0.048169 0.015113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.125994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.4244249086 184 420 184 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 32 32 32 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 0 193.58809999999994 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.333258 0.000000 6.882916 1.495856 0.000000 6.192903 2.527948 1.580853 0.000000 4.661592 3.866168 2.557138 1.532127 0.000000 6.877147 2.516616 1.544142 2.576180 3.095190 0.000000 7.016043 3.040760 2.584428 1.542400 2.589805 3.095290 0.000000 8.740662 1.480543 2.482192 3.024884 4.337025 3.846274 3.690577 0.000000 9.261901 1.480809 2.496816 3.872221 5.051670 2.880509 4.331143 2.429531 0.000000 4.109374 4.487504 3.208394 2.547678 1.421581 3.921216 3.877188 4.664783 5.576606 0.000000 4.113089 4.911721 3.584876 2.594644 1.418166 3.589752 2.993075 5.584495 6.011832 2.430731 0.000000 2.799004 5.843052 4.491072 3.862539 2.475626 4.933272 5.047045 6.055383 6.844043 1.411654 2.826005 0.000000 2.797940 6.179148 4.770455 3.893756 2.471505 4.671571 4.397220 6.797477 7.207931 2.819422 1.414383 2.456505 0.000000 1.827828 6.549138 5.116586 4.365169 2.833764 5.227272 5.232357 6.973741 7.547625 2.423917 2.428163 1.408201 1.406171 0.000000 6.539802 2.149350 1.124160 2.182649 2.681285 2.167475 3.520940 2.692618 2.873785 2.797291 3.868619 4.010088 4.826791 4.861287 0.000000 6.566316 2.690452 2.171702 1.108027 2.119888 3.502081 2.149561 2.592868 4.130386 2.667404 3.348660 4.038949 4.522580 4.774090 2.480208 0.000000 5.912143 3.457523 2.180243 2.700925 2.644634 1.103266 3.277125 4.653390 3.955790 3.472197 2.821470 4.251277 3.732405 4.336916 2.562420 3.725660 0.000000 7.386955 2.891948 2.206908 3.536279 3.982370 1.103159 4.161169 4.201981 2.705417 4.560081 4.511230 5.481129 5.440523 5.848445 2.453381 4.343408 1.777197 0.000000 7.575538 2.714332 2.197213 2.948092 3.680706 1.104598 2.889530 4.150507 3.019343 4.739318 3.958132 5.770966 5.142341 5.917612 3.096237 3.903763 1.790966 1.789868 0.000000 6.927774 4.009548 3.550288 2.196790 2.862384 4.124272 1.105230 4.400464 5.367172 4.090667 3.059575 5.134178 4.348265 5.216746 4.358694 2.483881 4.141878 5.208122 3.939970 0.000000 6.976882 3.502007 2.900300 2.212054 2.900471 2.818148 1.104924 4.461883 4.551273 4.297865 2.869154 5.315495 4.231689 5.264429 3.892923 3.094097 2.858001 3.888959 2.369855 1.786667 0.000000 8.069828 2.630133 2.763114 2.172061 3.522908 3.387555 1.103306 3.212675 3.861083 4.690481 4.075383 5.960124 5.484671 6.267178 3.781225 2.485514 3.876303 4.333051 3.010863 1.798794 1.777013 0.000000 8.516861 2.178880 2.773453 3.431397 4.462723 4.168082 4.437829 1.120646 2.830102 4.446481 5.815827 5.757209 6.881582 6.834926 2.502547 2.917735 4.879191 4.361116 4.714776 5.116132 5.197453 4.155591 0.000000 9.843635 2.117664 3.427298 4.022275 5.402405 4.627113 4.436468 1.104114 2.577354 5.767127 6.605111 7.157254 7.856323 8.072280 3.697072 3.591470 5.539181 4.876734 4.771750 5.124411 5.173925 3.734937 1.798851 0.000000 8.458072 2.142837 2.795221 2.711160 4.025299 4.248427 3.249112 1.102819 3.389572 4.404581 5.254510 5.799465 6.476059 6.682724 3.099892 1.987493 4.899824 4.826672 4.493264 3.723664 4.203138 2.818180 1.799228 1.776424 0.000000 9.321368 2.135411 2.780734 4.160369 5.242046 2.548444 4.408048 3.389391 1.101077 5.926155 5.981839 7.115437 7.163529 7.642509 3.323844 4.664608 3.632041 2.241824 2.437201 5.498606 4.356395 3.998288 3.857988 3.566692 4.229440 0.000000 10.277779 2.114320 3.435525 4.635122 5.943504 3.912332 4.913627 2.600668 1.104630 6.480627 6.929284 7.795922 8.177946 8.536862 3.837694 4.735738 5.001613 3.769156 3.878802 5.885976 5.210125 4.229742 3.115433 2.257910 3.561658 1.779254 0.000000 9.171932 2.184425 2.823438 4.323156 5.289419 3.209596 5.081405 2.805130 1.120221 5.551010 6.328708 6.729271 7.391511 7.544499 2.757085 4.521626 4.174212 2.747777 3.649040 6.101944 5.320244 4.758639 2.751738 3.029533 3.853784 1.798907 1.797885 0.000000 4.963534 4.190318 3.139953 2.734824 2.181494 4.162242 4.211569 4.080863 5.242220 1.097135 3.428763 2.164577 3.916412 3.414339 2.490591 2.501909 3.970030 4.675074 5.039015 4.497689 4.805987 4.822771 3.664395 5.158810 3.872762 5.774479 6.068913 5.102989 0.000000 4.959696 4.978239 3.806680 2.823263 2.182617 3.593681 2.638172 5.798072 6.049477 3.430793 1.094584 3.920374 2.161766 3.412757 4.360378 3.695920 2.907899 4.593282 3.647378 2.670769 2.204863 3.705122 6.216653 6.729539 5.458107 5.883944 6.907533 6.529893 4.345409 0.000000 2.928392 6.510081 5.229742 4.733524 3.467707 5.755454 6.014617 6.568660 7.441295 2.186085 3.919980 1.094005 3.445373 2.177891 4.567640 4.754047 5.131248 6.178105 6.669864 6.101637 6.349687 6.867836 6.102865 7.651016 6.348509 7.795575 8.373545 7.190797 2.502091 5.014284 0.000000 2.926222 7.037285 5.649855 4.778784 3.462685 5.354103 5.032508 7.747186 8.025264 3.913442 2.186219 3.445274 1.094040 2.175379 5.798336 5.470972 4.357711 6.112737 5.686902 4.905122 4.692347 6.127698 7.898060 8.780873 7.416293 7.872069 8.994401 8.260251 5.010387 2.495100 4.344943 0.000000 C12H18ClN 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 0 193.58809999999994 AuxInfo=1/0/N:7,6,8,9,10,11,12,13,4,3,5,14,1,2/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:32ClNCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s2;s2;s5;s5;s10;s11;s1s12s13;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5084301 0.2410837 0.2350167 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= 7750 NPrTT= 38022 LenC2= 7081 LenP2D= 23494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.83D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -981.758662961451 -981.836514630311 -0.077851668860 -982.029113353994 -0.192598723683 -982.027688093832 0.001425260161 -982.053443698281 -0.025755604449 -982.053969850562 -0.000526152281 -982.053998396286 -0.000028545724 -982.054006969497 -0.000008573211 -982.054081117406 -0.000074147910 -982.054080903469 0.000000213938 -982.054081369721 -0.000000466252 -982.054081559905 -0.000000190185 -982.054081565950 -0.000000006045 -982.054081566141 -0.000000000191 -982.054081566150 -0.000000000009 -982.054081566155 -0.000000000005 -982.054081566 16 9.779236012158e+02 -4.249288659422e+03 1.316886551732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.99D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 5.75D+01 1.84D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 4.99D-01 1.11D-01. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 4.31D-04 3.43D-03. 48 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 2.89D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 2.41D-12 1.77D-07. 1 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 7.38D-16 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.985 2.039 131.017 -9.858 5.341 100.842 325.556 8.265 253.835 -28.719 17.879 160.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1770.900S 2017-11-20T11:28:38.000+01:00 -100.69826 -13.99090 -9.96394 -9.93140 -9.91989 -9.91897 -9.91820 -9.91409 -9.91298 -9.91186 -9.90979 -9.90947 -9.88121 -9.87854 -9.17729 -7.00297 -6.98935 -6.98905 -0.83643 -0.80630 -0.76398 -0.72069 -0.68733 -0.66835 -0.64712 -0.63128 -0.59047 -0.57109 -0.55503 -0.52712 -0.48924 -0.45730 -0.43528 -0.42773 -0.41776 -0.41173 -0.40260 -0.38826 -0.38153 -0.37427 -0.35480 -0.34850 -0.34141 -0.34007 -0.33824 -0.33310 -0.32155 -0.31493 -0.31272 -0.29761 -0.29085 -0.28189 -0.27234 -0.26458 -0.23620 -0.21285 -0.16248 -0.04837 -0.04267 -0.01106 0.07385 0.07793 0.08290 0.09254 0.09616 0.10061 0.11133 0.12411 0.12765 0.13621 0.13992 0.14584 0.14938 0.15349 0.15974 0.16672 0.16899 0.17420 0.18095 0.18689 0.19233 0.19841 0.20710 0.21624 0.22002 0.23003 0.23925 0.24246 0.26005 0.27689 0.27926 0.28549 0.29611 0.30090 0.31451 0.32330 0.32727 0.34066 0.34260 0.34579 0.35864 0.36157 0.36305 0.37514 0.38181 0.39436 0.40076 0.40865 0.41495 0.41700 0.42869 0.43524 0.45397 0.45495 0.46395 0.48226 0.50005 0.50621 0.51949 0.52707 0.54392 0.57250 0.60564 0.61050 0.63388 0.64055 0.67827 0.68564 0.69787 0.72158 0.74319 0.76082 0.79196 0.81450 0.85485 0.88501 0.89141 0.91073 0.94946 0.95199 0.97057 0.98501 0.99405 1.02381 1.03936 1.05719 1.06492 1.07615 1.09303 1.10387 1.13560 1.13780 1.14346 1.14732 1.16073 1.18524 1.19403 1.22408 1.25508 1.29099 1.31071 1.33770 1.39594 1.43035 1.47012 1.55430 5.87964 5.91063 5.91508 8.80857 22.31230 22.49732 22.53868 22.56667 22.58559 22.59927 22.63686 22.64435 22.66563 22.69593 22.72394 22.77661 31.54467 217.70969 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.067366 -0.107554 0.008233 -0.205866 0.485599 -0.790282 -0.777137 -0.629950 -0.635542 -0.410168 -0.387861 -0.228451 -0.230261 -0.107860 0.202414 0.217705 0.248602 0.226885 0.229452 0.216176 0.211264 0.255720 0.189692 0.218162 0.230826 0.248407 0.217062 0.188749 0.237708 0.242209 0.252077 0.251355 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 Cl N C C C C C C C C C C C C -0.067366 -0.107554 0.210646 0.011840 0.485599 -0.085343 -0.093977 0.008731 0.018677 -0.172460 -0.145652 0.023626 0.021094 -0.107860 0.00000 1.13467959e+00 -1.96783955e-01 -4.17781396e-02 2.06984998e+02 2.03857461e+00 1.31016983e+02 -9.85750163e+00 5.34087299e+00 1.00841538e+02 -7.9073 -0.0018 -0.0013 -0.0011 3.0436 14.0959 24.8988 43.8687 55.3974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5354 43.7571 55.2960 65.2144 147.1155 170.1473 184.2328 224.7538 233.7924 241.3693 262.3202 285.4185 301.1140 309.5550 315.0222 372.9165 391.7849 409.3382 440.4094 448.9836 478.8686 518.8508 594.3768 626.0117 646.1698 711.3808 758.6498 767.0595 827.3597 830.9723 839.4182 942.6486 947.4410 964.6965 991.6479 995.7278 1001.4369 1031.1758 1043.2962 1072.8200 1079.6034 1085.0584 1101.6950 1119.5819 1135.2506 1142.8567 1185.8202 1206.8306 1225.3335 1247.7799 1265.4799 1286.6952 1307.1913 1335.9671 1349.4561 1379.6295 1383.7134 1389.3511 1397.1839 1418.5205 1445.9184 1466.6042 1467.6544 1468.5993 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