Gaussian 09 GINC-KIMIK2076 CBGUSER 000052695 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.6128999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22034.inp" -scrdir="/scratch/" chk=000052695.chk nprocshared=4 mem=3GB #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 000052695 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 35 16 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 34.9688527 15.9949146 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 3 6 4 6 18 10 11 6 7 8 12 19 13 20 12 13 16 14 21 15 22 23 24 17 25 17 26 27 28 29 30 1.7924 1.2477 1.5103 1.5441 1.0941 1.3856 1.3857 1.4544 1.3948 1.395 1.3949 1.0852 1.3949 1.0869 1.3949 1.395 1.4915 1.3949 1.0861 1.3949 1.0855 1.0868 1.0867 1.3949 1.0862 1.3948 1.0862 1.0954 1.0953 1.0945 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 6 3 3 10 6 6 7 2 2 3 5 5 12 5 5 13 12 12 13 4 4 14 4 4 15 7 7 9 8 8 9 10 10 17 11 11 17 9 9 9 27 27 28 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 4 6 18 6 18 18 10 11 11 7 8 8 3 5 5 12 19 19 13 20 20 13 16 16 14 21 21 15 22 22 9 23 23 9 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 108.8992 110.1642 104.7316 113.1936 111.2574 108.2599 119.3288 119.3332 121.3379 120.0456 119.957 119.9973 120.2037 119.5597 120.2359 120.0139 122.2223 117.7579 119.9942 121.1059 118.8989 120.0029 119.9991 119.9979 119.3252 121.2234 119.4515 119.3308 122.4675 118.185 119.9881 119.3452 120.6667 120.0035 119.3162 120.68 120.0095 119.997 119.9935 120.0047 120.0155 119.979 111.148 111.1447 110.0676 106.9869 108.6919 108.7006 119.9919 120.006 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 18 18 1 1 4 4 18 18 3 3 11 11 3 3 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 19 19 5 5 20 20 13 13 16 16 12 12 16 16 12 12 12 13 13 13 4 4 21 21 4 4 22 22 10 10 25 25 11 11 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 11 10 11 10 11 2 5 2 5 2 5 14 21 14 21 15 22 15 22 2 3 2 3 12 19 12 19 13 20 13 20 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 30 -87.1223 92.8912 149.9841 -30.0024 27.8128 -152.1736 -5.8985 173.7878 116.2918 -64.0219 -119.8786 59.8076 -179.9925 0.0319 -0.0063 -179.9819 -179.9984 -1.5132 0.0154 178.5006 149.6845 -30.0038 -30.2515 150.0602 -179.9237 -0.8268 0.0123 179.1092 179.9334 -0.4327 -0.0027 179.6312 -0.007 179.9311 -179.1436 0.7945 -0.0123 179.7883 -179.6542 0.1464 -0.008 -179.9452 -179.906 0.1567 0.0176 -179.7802 179.9157 0.1179 -149.6709 -30.6272 89.8553 30.4311 149.4747 -90.0428 -0.0111 -179.9771 179.965 -0.001 -0.0071 179.6637 -178.5572 1.1136 0.0192 -179.9087 179.9852 0.0573 -0.0101 179.9178 -179.681 0.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7961 LenP2D= 26163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.95D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00271 0.00522 0.00855 0.01630 0.01657 0.01945 0.02093 0.02144 0.02151 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02168 0.02178 0.02192 0.02213 0.02237 0.02289 0.03750 0.05336 0.07018 0.07153 0.07320 0.11229 0.14893 0.15686 0.15916 0.15999 0.16000 0.16001 0.16001 0.16005 0.16022 0.16025 0.16075 0.16134 0.17821 0.18994 0.21968 0.22001 0.22057 0.22942 0.23180 0.23587 0.24217 0.25024 0.25077 0.25327 0.25983 0.28604 0.32710 0.33485 0.34165 0.34243 0.34314 0.34373 0.34646 0.35179 0.35194 0.35216 0.35258 0.35262 0.35268 0.35334 0.35457 0.36704 0.38529 0.42189 0.42382 0.42909 0.43720 0.46187 0.46345 0.46431 0.46534 0.46941 0.47286 0.47953 0.49880 0.82469 RFO step: Lambda=-3.37557543D-08. 1 2 3 0.00254664 0.00000274 0.00000000 0.00000222 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.60519 2.38343 2.86143 2.92512 2.07909 2.68047 2.68224 2.83351 2.68654 2.68858 2.66296 2.06870 2.65591 2.06926 2.68289 2.68688 2.86597 2.66801 2.07373 2.66591 2.06982 2.07194 2.07210 2.67235 2.07026 2.67433 2.07023 2.08611 2.08595 2.09318 2.07053 1.92140 1.90309 1.79068 1.96976 1.93674 1.93366 2.08845 2.11146 2.08325 2.16017 2.05425 2.06875 2.11815 2.11712 2.04757 2.10214 2.10731 2.07351 2.10677 2.06057 2.11582 2.06147 2.11052 2.11103 2.10223 2.08841 2.09243 2.09636 2.08536 2.10140 2.11507 2.08628 2.08183 2.11212 2.08883 2.08223 2.09382 2.09327 2.09608 2.09979 2.09009 2.09330 1.94712 1.94845 1.93257 1.88947 1.87084 1.87193 2.09090 2.09570 2.09658 -1.75661 1.37761 2.39585 -0.75312 0.21358 -2.93539 -0.54995 2.61952 1.59104 -1.52268 -2.50820 0.66126 3.14037 0.01438 0.00603 -3.11996 -3.13895 -0.00950 -0.00472 3.12473 -2.99564 0.11809 0.14002 -3.02943 3.13716 0.01878 0.00154 -3.11684 3.13858 0.00293 -0.00863 3.13891 0.00388 -3.13794 3.12270 -0.01911 0.01044 -3.12995 -3.13729 0.00550 -0.00224 3.13957 -3.12390 0.01791 -0.00489 3.13551 3.11677 -0.02602 -2.62217 -0.50549 1.57888 0.53992 2.65660 -1.54221 -0.00215 -3.13815 3.12381 -0.01220 -0.00046 3.13901 -3.12980 0.00967 -0.00308 -3.14040 3.13292 -0.00440 0.00438 -3.14148 -3.13508 0.00224 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00015 -0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00009 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00011 -0.00004 0.00001 0.00004 -0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00005 0.00010 0.00002 -0.00012 -0.00003 0.00008 -0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00015 -0.00013 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00007 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00070 0.00076 0.00062 0.00067 0.00061 0.00067 0.00216 0.00217 0.00213 0.00214 0.00216 0.00217 0.00004 0.00008 -0.00001 0.00003 -0.00006 -0.00014 -0.00001 -0.00009 0.00045 0.00044 0.00043 0.00042 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00004 0.00005 0.00003 0.00004 0.00004 0.00000 0.00004 0.00000 -0.00005 -0.00006 -0.00009 -0.00010 0.00001 0.00005 0.00005 0.00009 0.00115 0.00109 0.00115 0.00111 0.00104 0.00111 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00009 0.00011 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00010 -0.00004 -0.00001 0.00005 -0.00003 0.00006 -0.00006 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00041 0.00042 0.00035 0.00035 0.00035 0.00036 -0.00021 -0.00009 -0.00025 -0.00012 -0.00021 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00006 0.00012 0.00000 -0.00001 0.00002 -0.00007 -0.00004 0.00001 -0.00006 0.00007 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00007 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00005 0.00161 0.00159 0.00164 0.00161 0.00159 0.00164 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00016 -0.00007 -0.00001 0.00003 0.00001 -0.00004 -0.00004 0.00011 -0.00005 0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00017 0.00022 -0.00008 0.00000 0.00009 -0.00005 0.00008 -0.00011 0.00003 0.00005 -0.00005 0.00000 0.00007 0.00002 -0.00010 -0.00001 0.00010 -0.00009 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00016 -0.00015 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00007 -0.00005 0.00006 0.00000 -0.00002 0.00002 0.00112 0.00118 0.00096 0.00102 0.00097 0.00103 0.00195 0.00209 0.00188 0.00202 0.00195 0.00209 0.00003 0.00008 -0.00003 0.00002 -0.00006 -0.00014 0.00001 -0.00008 0.00051 0.00037 0.00055 0.00042 -0.00001 0.00003 -0.00006 -0.00001 -0.00002 -0.00009 0.00002 -0.00005 0.00006 0.00009 0.00002 0.00005 0.00002 0.00000 0.00009 0.00007 -0.00003 -0.00006 -0.00007 -0.00009 -0.00001 0.00001 0.00003 0.00004 0.00276 0.00268 0.00279 0.00272 0.00264 0.00275 0.00003 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00010 0.00007 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00003 3.60535 2.38336 2.86142 2.92515 2.07910 2.68043 2.68220 2.83362 2.68649 2.68859 2.66303 2.06865 2.65590 2.06925 2.68284 2.68688 2.86596 2.66800 2.07372 2.66594 2.06981 2.07192 2.07209 2.67236 2.07026 2.67431 2.07023 2.08613 2.08594 2.09317 2.07053 1.92123 1.90331 1.79060 1.96976 1.93683 1.93360 2.08854 2.11134 2.08328 2.16022 2.05419 2.06875 2.11822 2.11714 2.04747 2.10213 2.10740 2.07342 2.10679 2.06054 2.11584 2.06149 2.11052 2.11100 2.10222 2.08844 2.09242 2.09635 2.08552 2.10125 2.11506 2.08629 2.08183 2.11209 2.08884 2.08225 2.09382 2.09329 2.09606 2.09978 2.09010 2.09330 1.94712 1.94846 1.93263 1.88940 1.87079 1.87199 2.09090 2.09569 2.09659 -1.75549 1.37878 2.39681 -0.75210 0.21455 -2.93436 -0.54800 2.62160 1.59292 -1.52066 -2.50625 0.66335 3.14040 0.01445 0.00600 -3.11994 -3.13901 -0.00965 -0.00471 3.12465 -2.99513 0.11847 0.14057 -3.02901 3.13714 0.01881 0.00148 -3.11685 3.13855 0.00284 -0.00861 3.13886 0.00394 -3.13784 3.12272 -0.01906 0.01046 -3.12995 -3.13720 0.00557 -0.00227 3.13952 -3.12397 0.01781 -0.00490 3.13551 3.11680 -0.02597 -2.61941 -0.50281 1.58168 0.54264 2.65924 -1.53946 -0.00211 -3.13809 3.12380 -0.01218 -0.00045 3.13900 -3.12970 0.00974 -0.00309 -3.14043 3.13288 -0.00446 0.00437 -3.14148 -3.13507 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.009532 0.002547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 3 6 4 6 18 10 11 6 7 8 12 19 13 20 12 13 16 14 21 15 22 23 24 17 25 17 26 27 28 29 30 1.9078 1.2613 1.5142 1.5479 1.1002 1.4184 1.4194 1.4994 1.4217 1.4227 1.4092 1.0947 1.4054 1.095 1.4197 1.4218 1.5166 1.4118 1.0974 1.4107 1.0953 1.0964 1.0965 1.4141 1.0955 1.4152 1.0955 1.1039 1.1038 1.1077 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 6 3 3 10 6 6 7 2 2 3 5 5 12 5 5 13 12 12 13 4 4 14 4 4 15 7 7 9 8 8 9 10 10 17 11 11 17 9 9 9 27 27 28 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 4 6 18 6 18 18 10 11 11 7 8 8 3 5 5 12 19 19 13 20 20 13 16 16 14 21 21 15 22 22 9 23 23 9 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 110.0884 109.039 102.5986 112.8592 110.9672 110.7905 119.6596 120.9776 119.3615 123.7689 117.6996 118.5307 121.361 121.3022 117.3171 120.4438 120.7398 118.8034 120.7092 118.0622 121.2276 118.1133 120.9237 120.9529 120.4491 119.6573 119.8875 120.1124 119.4824 120.4016 121.1848 119.5353 119.2799 121.0157 119.6812 119.3031 119.967 119.9358 120.0965 120.3093 119.7531 119.9375 111.562 111.6382 110.7283 108.2584 107.1914 107.2535 119.7996 120.0748 120.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 6 6 18 18 1 1 4 4 18 18 3 3 11 11 3 3 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 19 19 5 5 20 20 13 13 16 16 12 12 16 16 12 12 12 13 13 13 4 4 21 21 4 4 22 22 10 10 25 25 11 11 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 10 11 10 11 10 11 2 5 2 5 2 5 14 21 14 21 15 22 15 22 2 3 2 3 12 19 12 19 13 20 13 20 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 -100.6464 78.931 137.2721 -43.1506 12.2375 -168.1852 -31.5098 150.0872 91.1599 -87.243 -143.7095 37.8876 179.9297 0.8236 0.3455 -178.7606 -179.8489 -0.5446 -0.2703 179.034 -171.6377 6.7662 8.0226 -173.5735 179.7459 1.0758 0.0882 -178.5818 179.8272 0.1679 -0.4942 179.8465 0.2221 -179.7904 178.9176 -1.0949 0.5982 -179.3331 -179.7533 0.3153 -0.1282 179.8842 -178.9866 1.0259 -0.2803 179.6513 178.5776 -1.4908 -150.2393 -28.9622 90.4634 30.9349 152.212 -88.3624 -0.123 -179.803 178.9811 -0.699 -0.0265 179.8519 -179.3243 0.554 -0.1763 -179.9316 179.5033 -0.2521 0.2511 -179.9936 -179.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6128999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857673 0.000000 1.792394 2.424742 0.000000 2.692101 3.474226 1.510319 0.000000 4.121970 2.337240 2.600245 3.197234 0.000000 2.739501 1.247718 1.544071 2.549926 1.454433 0.000000 4.705558 3.544283 3.005768 3.460086 1.394831 2.468282 0.000000 5.182725 2.833069 3.822440 4.239070 1.394982 2.467311 2.416017 0.000000 6.858032 4.978822 5.196789 5.405277 2.789836 4.244269 2.415916 2.416158 0.000000 3.435056 4.769476 2.500183 1.385568 4.264739 3.777093 4.129800 5.386637 6.130054 0.000000 3.494711 3.584285 2.500356 1.385706 3.355049 2.885977 3.926581 3.978796 5.360086 2.416009 0.000000 6.096210 4.714444 4.376959 4.633594 2.416173 3.747320 1.394929 2.790024 1.394897 5.172070 4.914905 0.000000 6.471549 4.205841 4.973229 5.240799 2.416037 3.746526 2.789669 1.394899 1.394991 6.221676 4.956486 2.416150 0.000000 4.633817 5.866088 3.781977 2.399736 5.227742 4.900506 5.070798 6.169458 6.750027 1.394905 2.789620 5.901714 6.868569 0.000000 4.678169 4.950865 3.782134 2.399900 4.516547 4.251859 4.906867 4.987916 6.059584 2.789793 1.394877 5.677884 5.747824 2.415860 0.000000 8.335308 6.442665 6.649270 6.763767 4.281300 5.735732 3.781860 3.782012 1.491464 7.370063 6.666785 2.500117 2.500182 7.853631 7.197993 0.000000 5.149312 5.940855 4.281483 2.771164 5.332616 5.091388 5.406128 5.999674 6.718358 2.416167 2.415986 6.130006 6.659133 1.394912 1.394797 7.773654 0.000000 2.325296 3.111527 1.094071 2.162461 2.864593 2.154014 2.799259 4.233456 5.186147 2.646831 3.371075 4.144997 5.221742 4.020545 4.530279 6.578230 4.787983 0.000000 4.362955 3.879260 2.714980 3.226566 2.176518 2.723136 1.085151 3.413766 3.383633 3.615315 4.046224 2.129168 3.874160 4.671488 5.012519 4.628493 5.277521 2.155847 0.000000 5.222312 2.611767 4.147454 4.576425 2.166563 2.702948 3.408324 1.086916 3.393593 5.852922 4.108889 3.876784 2.143018 6.607376 5.126970 4.642069 6.298723 4.752618 4.327778 0.000000 3.484793 5.135084 2.716229 2.158647 4.649035 4.131515 4.312058 5.909830 6.495942 1.086148 3.404000 5.374531 6.724329 2.148339 3.875904 7.718704 3.396687 2.450226 3.555186 6.455275 0.000000 3.597797 2.974492 2.737970 2.171049 3.075477 2.575477 3.991835 3.408378 5.170147 3.411322 1.085502 4.957030 4.500227 3.874541 2.134084 6.506881 3.386956 3.734993 4.334945 3.293883 4.318459 0.000000 6.727604 5.648420 5.004927 5.192409 3.396502 4.614269 2.147718 3.876724 2.161741 5.475367 5.616800 1.086753 3.405434 6.139178 6.265818 2.718430 6.506371 4.583258 2.432978 4.963520 5.534202 5.812025 0.000000 7.326070 4.879826 5.915144 6.134968 3.396180 4.612938 3.876289 2.147320 2.161905 7.161737 5.679200 3.405437 1.086679 7.725318 6.375464 2.718701 7.373021 6.244843 4.960839 2.452242 7.729427 5.103744 4.311010 0.000000 5.411687 6.856903 4.652770 3.385729 6.148070 5.859429 5.825233 7.136514 7.505315 2.154177 3.875786 6.572594 7.758436 1.086167 3.400134 8.520771 2.154145 4.716386 5.306305 7.635016 2.471989 4.960657 6.655359 8.635524 0.000000 5.477730 5.423188 4.653134 3.386036 5.049280 4.876703 5.572719 5.244982 6.375626 3.875985 2.154378 6.215596 5.923256 3.400083 1.086202 7.423969 2.153919 5.477502 5.835964 5.236110 4.962091 2.451059 6.865794 6.384564 4.296998 0.000000 8.905384 6.746197 7.299861 7.505916 4.787152 6.215621 4.524030 4.026066 2.145485 8.233198 7.315751 3.363166 2.655639 8.749071 7.892064 1.095369 8.590668 7.297853 5.446576 4.711573 8.615728 7.012612 3.701018 2.470845 9.472373 8.026667 0.000000 8.710261 6.986634 7.016241 7.209779 4.787120 6.215884 4.026509 4.523660 2.145386 7.686717 7.296377 2.656331 3.362509 8.220205 7.856628 1.095291 8.300365 6.775572 4.693602 5.459337 7.895644 7.234525 2.471111 3.700787 8.795881 8.187877 1.760828 0.000000 8.726064 6.971033 6.994268 6.871706 4.768138 6.196438 4.264002 4.265137 2.131320 7.385840 6.651979 3.014332 3.015737 7.676215 6.973236 1.094461 7.481007 6.985212 5.070168 5.081413 7.818144 6.563560 3.134635 3.135744 8.297731 7.113454 1.779350 1.779383 0.000000 6.184751 6.970278 5.367537 3.857218 6.306385 6.142021 6.339230 6.874416 7.455081 3.400365 3.400182 6.934755 7.426936 2.154186 2.154041 8.389904 1.086054 5.853807 6.235723 7.156082 4.292083 4.278926 7.249857 8.069535 2.481014 2.480618 9.211447 8.929388 7.974988 0.000000 0.6094212 0.2910993 0.2319330 -9.92462 -9.92173 -9.92030 -9.91649 -9.91337 -9.91266 -9.91087 -9.91042 -9.90980 -9.90924 -9.90873 -9.89801 -9.16343 -6.98935 -6.97510 -6.97491 -0.96643 -0.81498 -0.80633 -0.77994 -0.73375 -0.70037 -0.69618 -0.69066 -0.65855 -0.62400 -0.56850 -0.56839 -0.55897 -0.54241 -0.50926 -0.48285 -0.46357 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2.179460 7.577594 6.955519 3.432324 1.096509 8.495758 7.945346 2.760268 8.663009 6.104556 5.010670 2.516163 7.725943 6.600610 4.340749 0.000000 5.721474 6.731013 4.711302 3.447721 6.205648 5.851062 5.621400 7.520478 7.794420 2.176523 3.925482 6.524158 8.214014 1.095537 3.441859 8.890022 2.180318 4.716993 4.680806 8.124268 2.505401 5.020692 6.429524 9.259630 0.000000 5.476756 5.125865 4.724901 3.443535 5.773563 5.034711 6.097177 6.604138 7.840788 3.918194 2.173543 7.140932 7.580430 3.440604 1.095519 9.099014 2.179537 5.581734 5.797189 6.692463 5.015425 2.508716 7.621102 8.347362 4.347524 0.000000 8.929837 6.926232 7.397371 8.021730 4.901101 6.363173 4.609656 4.110986 2.179289 8.491467 8.486616 3.426495 2.726699 9.341600 9.336633 1.103920 9.737233 7.152580 5.548049 4.831262 8.414376 8.399832 3.748317 2.523912 9.875891 9.867750 0.000000 8.754608 7.224239 7.090945 7.570677 4.901334 6.386051 4.108158 4.612403 2.180175 7.748505 8.216810 2.718272 3.435399 8.527649 8.954464 1.103837 9.099727 6.661394 4.792604 5.573841 7.533659 8.362351 2.508573 3.760692 8.893803 9.609991 1.789035 0.000000 8.990029 7.006048 7.252981 7.542965 4.874064 6.343138 4.350795 4.335155 2.171672 7.870901 7.888331 3.088245 3.075250 8.493138 8.508940 1.107664 8.795452 7.081222 5.166768 5.176960 7.902696 7.927634 3.199086 3.178864 8.963534 8.989686 1.779993 1.780638 0.000000 6.360089 6.742689 5.446840 3.932728 6.735142 6.223674 6.531441 7.826498 8.466343 3.440209 3.443323 7.456852 8.613742 2.180203 2.181685 9.592371 1.095679 5.922030 5.885552 8.212800 4.346123 4.350634 7.590195 9.528924 2.512595 2.511831 10.530442 9.847005 9.464351 0.000000 0.6255427 0.2518019 0.2092481 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= 199 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7835 LenP2D= 25566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.40661605471 -1113.43052805478 -0.023912000073 -1113.58456885009 -0.154040795311 -1113.02688069390 0.557688156191 -1113.65496406157 -0.628083367671 -1113.69995996996 -0.044995908393 -1113.70213811487 -0.002178144907 -1113.70232156184 -0.000183446972 -1113.70235701040 -0.000035448552 -1113.70235879810 -0.000001787700 -1113.70236878405 -0.000009985954 -1113.70236927492 -0.000000490873 -1113.70236903827 0.000000236654 -1113.70236948542 -0.000000447154 -1113.70236951375 -0.000000028331 -1113.70236951479 -0.000000001035 -1113.70236951493 -0.000000000141 -1113.70236951493 0.000000000000 -1113.70236951 18 1.110138107196e+03 -5.061635981946e+03 1.613974347262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17537544e-01 -2.08739383e+00 4.81844684e-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 17 8 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 -0.024418682 0.030059452 -0.001011103 -0.001562035 0.017639102 -0.015616744 0.018837388 -0.017514423 0.001333255 0.020365943 0.022665763 0.010305716 -0.008961933 -0.005737571 0.008354450 -0.011669609 0.012580589 0.000231283 0.002281870 -0.010952836 0.012215518 0.008923745 0.001556967 -0.014510285 0.013847559 -0.008785575 0.002546597 -0.007224440 -0.009038625 0.011897852 -0.000787322 -0.005515047 -0.018927328 -0.006124741 0.001329302 0.008814859 -0.004099715 0.007179246 -0.009178125 -0.006785821 -0.005937021 0.009130303 0.000520220 -0.002764424 -0.011024599 0.008282198 -0.001305211 0.002091125 -0.005551224 -0.011233539 -0.004239808 0.000697563 -0.003148213 0.006354067 -0.006101302 0.001957772 0.003586357 -0.004325786 0.005345569 -0.002060566 0.000338842 0.003756042 0.005890596 0.004410583 0.006075032 -0.001524030 0.002971054 -0.003424501 0.004547826 0.004886014 -0.001409568 -0.003843266 -0.003518648 -0.003617856 0.004117271 0.000568545 -0.001975822 -0.006071421 0.004197500 -0.000498363 -0.004697956 0.001484356 -0.003340147 0.005190684 0.001383631 -0.008225219 -0.001988902 -0.002865751 -0.005720872 -0.001913628 0.030059452 0.008933099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.72092050911 -1113.72098380701 -0.000063297900 -1113.72098388822 -0.000000081210 -1113.72098396969 -0.000000081469 -1113.72098407531 -0.000000105619 -1113.72098408168 -0.000000006366 -1113.72098408219 -0.000000000511 -1113.72098408217 0.000000000017 -1113.72098408220 -0.000000000034 -1113.72098408 9 1.109010728135e+03 -4.993898551197e+03 1.580808465486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.678884 -18.762655 -10.001100 -9.972410 -9.937705 -9.933723 -9.930119 -9.927960 -9.920840 -9.920578 -9.920109 -9.918921 -9.918546 -9.918242 -9.916233 -9.914682 -9.906639 -9.157394 -6.983553 -6.969427 -6.969191 -0.960310 -0.800197 -0.795329 -0.761547 -0.724738 -0.696734 -0.691185 -0.686246 -0.656386 -0.624983 -0.566571 -0.563591 -0.558404 -0.538175 -0.504640 -0.474732 -0.462216 -0.434405 -0.428560 -0.421865 -0.407699 -0.395669 -0.393443 -0.388404 -0.387472 -0.383893 -0.380082 -0.357698 -0.352473 -0.349457 -0.330952 -0.323601 -0.321404 -0.314803 -0.311186 -0.309471 -0.254516 -0.245359 -0.243075 -0.236597 -0.233928 -0.230281 -0.211278 -0.106818 -0.068771 -0.053372 -0.048469 -0.017976 -0.000760 0.067344 0.084263 0.086678 0.092852 0.095081 0.101441 0.120183 0.124887 0.130215 0.137302 0.140391 0.146683 0.152393 0.152678 0.160824 0.169013 0.170050 0.185437 0.195997 0.206302 0.213351 0.226741 0.233101 0.236913 0.239366 0.253766 0.257260 0.268595 0.276959 0.279430 0.285671 0.309431 0.316022 0.319388 0.321183 0.329269 0.333573 0.343158 0.347606 0.352327 0.358663 0.360354 0.364738 0.374262 0.380110 0.386149 0.390367 0.394047 0.397751 0.403292 0.408907 0.418399 0.422893 0.430169 0.437393 0.445416 0.457175 0.475434 0.483811 0.499083 0.510393 0.513709 0.520111 0.537340 0.554822 0.585840 0.602120 0.607796 0.614326 0.624213 0.630117 0.654832 0.664562 0.676626 0.687478 0.710080 0.714116 0.734904 0.750842 0.759185 0.782045 0.810630 0.817274 0.853624 0.877197 0.899953 0.906869 0.919801 0.930348 0.940606 0.965061 0.985607 0.999232 1.015153 1.019777 1.034583 1.046946 1.059469 1.075729 1.088502 1.111218 1.152752 1.173256 1.194623 1.213995 1.257515 1.272013 1.290146 1.352184 1.376111 1.461856 1.500780 1.706120 5.924066 5.928811 5.945474 8.743954 22.267991 22.348038 22.495376 22.520218 22.544656 22.559444 22.571283 22.608488 22.630391 22.649235 22.665462 22.674676 22.703244 22.765525 22.774686 41.550779 217.625757 137.017051 29.116628 15.955440 15.956626 15.956575 15.955479 15.953514 15.954185 15.954517 15.954884 15.954170 15.954656 15.955776 15.956187 15.955717 15.954520 15.955905 21.398627 20.479482 20.497731 20.498142 2.617100 1.579940 1.524718 2.045055 1.665386 2.078507 1.647652 1.611526 1.620237 1.791403 1.585796 1.458230 1.464634 1.511448 1.381152 1.071538 1.286990 1.348105 1.343916 1.386299 1.441818 1.297324 1.382062 1.186309 0.988972 1.328425 1.701164 1.582365 1.293625 1.495680 1.277556 1.423761 1.393457 1.517843 1.400111 1.409672 1.931633 2.020268 1.342945 1.316327 1.517331 1.596120 2.305154 1.829507 1.793742 1.390246 1.388376 1.759897 2.111601 1.248124 1.410676 1.211762 1.320758 1.458294 1.370336 1.134325 1.151086 1.181094 1.364842 1.303117 1.332004 1.189423 1.286952 1.365345 1.221830 1.371677 1.365797 1.090155 1.146890 1.089068 1.493512 1.357588 1.514376 1.232649 1.261957 1.555241 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1.109010728135D+03 PT2870.400S 2017-05-17T16:58:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O 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 0.034351 -0.169171 -0.791988 0.600714 0.408035 0.126629 -0.378516 -0.380053 0.465860 -0.400156 -0.373443 -0.414634 -0.402135 -0.236117 -0.239529 -0.808492 -0.244833 0.293292 0.231776 0.273729 0.248008 0.259870 0.243421 0.245111 0.235116 0.235354 0.229320 0.228699 0.242867 0.236915 0.00000 -9.93372 -9.93012 -9.92796 -9.92084 -9.92058 -9.92011 -9.91892 -9.91855 -9.91824 -9.91623 -9.91468 -9.90664 -9.15739 -6.98355 -6.96943 -6.96919 -0.96031 -0.80020 -0.79533 -0.76155 -0.72474 -0.69673 -0.69119 -0.68625 -0.65639 -0.62498 -0.56657 -0.56359 -0.55840 -0.53818 -0.50464 -0.47473 -0.46222 -0.43441 -0.42856 -0.42186 -0.40770 -0.39567 -0.39344 -0.38840 -0.38747 -0.38389 -0.38008 -0.35770 -0.35247 -0.34946 -0.33095 -0.32360 -0.32140 -0.31480 -0.31119 -0.30947 -0.25452 -0.24536 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97452 1.01137 1.08497 0.92955 1.79655 1.78731 1.80312 0.22825 0.22924 0.22766 0.83953 0.71895 0.92416 0.85960 0.67286 0.97473 1.13255 0.85911 0.97830 0.86804 1.29597 1.01750 1.04800 0.42758 0.30389 0.25791 1.17446 0.81383 0.71174 0.94545 0.84357 0.76632 0.95246 0.14153 0.12580 0.28523 1.17440 0.81402 0.75669 0.35301 0.81675 0.84477 0.92401 0.08568 -0.07644 -0.28266 1.17436 0.81388 0.75250 0.47050 0.88944 0.84844 0.87009 -0.06915 0.00413 -0.06575 1.17463 0.81374 0.78837 0.36439 0.89027 0.75461 0.81327 0.01202 0.12870 0.06362 1.17440 0.81393 0.75396 0.56984 0.92456 0.82990 0.85186 0.12997 0.13370 0.15957 1.17441 0.81399 0.75606 0.55759 0.90027 0.84039 0.86176 0.05128 0.20212 0.19071 1.17447 0.81402 0.76291 0.39501 0.89375 0.81775 0.84330 -0.11069 0.02491 -0.05649 1.17440 0.81405 0.75364 0.55381 0.81446 0.86625 0.92816 0.20293 0.12023 0.19273 1.17439 0.81401 0.75463 0.56216 0.81015 0.87262 0.92725 0.16265 0.13771 0.14653 1.17438 0.81402 0.75069 0.55486 0.89854 0.84803 0.86790 0.06169 0.22875 0.20352 1.17439 0.81404 0.75073 0.56460 0.92280 0.83474 0.85652 0.17603 0.13481 0.15351 1.17442 0.81414 0.75583 0.52453 0.81129 0.86719 0.92635 0.16724 0.13559 0.04769 1.17442 0.81413 0.75640 0.52722 0.80832 0.85835 0.93742 0.15643 0.05982 0.12299 1.17419 0.81432 0.72362 0.73224 0.88632 0.91665 0.93157 0.16966 0.21447 0.23998 1.17443 0.81416 0.75723 0.53792 0.81391 0.87367 0.91000 0.20874 0.16502 -0.01747 0.51182 0.19976 0.51758 0.24642 0.50984 0.21306 0.51580 0.24974 0.51230 0.21461 0.51559 0.24937 0.51524 0.24747 0.51565 0.25359 0.51525 0.25326 0.50915 0.26025 0.50958 0.26126 0.50521 0.25233 0.51540 0.25184 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 Cl O 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 -0.030226 -0.188840 -0.760396 0.589777 0.311576 0.196393 -0.341685 -0.348570 0.441062 -0.420663 -0.362105 -0.402392 -0.382160 -0.224266 -0.215491 -0.803024 -0.237598 0.288415 0.235992 0.277097 0.234455 0.273090 0.235043 0.237291 0.230766 0.231487 0.230599 0.229160 0.242460 0.232755 0.00000 1.04995230e+00 -1.96845655e+00 7.33219962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6687 -5.0033 1.8637 5.9690 -91.4352 -113.1790 -100.7819 6.7374 0.2616 -0.0217 10.3635 -11.3803 1.0168 6.7374 0.2616 -0.0217 107.1598 -68.5855 7.0084 13.1614 -63.8628 -16.1551 0.7641 -26.4786 11.0767 -9.7624 -4637.1246 -1657.1205 -630.5188 145.5854 -58.6228 150.8026 75.5513 -37.2919 62.9303 -1001.9949 -872.5167 -383.1349 -11.4676 -11.3426 56.2495 0 -1113.7209841 7.034E-9 1.433E-5 7.7050187,-8.4610035,0.7559847,5.0091238,0.1944648,-0.0161676 C01 [X(C15H13Cl1O1)] 1.0499523 -1.9684566 0.73322 @ -0.000023060 0.000026607 0.000004729 -0.000015566 0.000002834 -0.000015004 0.000030562 -0.000015877 -0.000005949 -0.000029955 -0.000033235 0.000012426 -0.000016669 0.000004022 -0.000000615 0.000035330 -0.000022507 0.000029853 -0.000033356 0.000017491 -0.000018651 0.000011461 -0.000001821 -0.000000496 -0.000028266 -0.000000152 0.000016937 0.000020706 0.000029710 -0.000013162 0.000017933 0.000017030 0.000004625 0.000041561 -0.000006190 0.000011748 0.000000027 -0.000005392 -0.000019599 -0.000006188 -0.000012812 -0.000005339 0.000001767 -0.000001616 -0.000003654 -0.000006581 -0.000014243 -0.000004017 0.000000683 0.000000348 0.000007993 -0.000019571 0.000016815 -0.000007673 0.000029748 -0.000002996 0.000000126 -0.000001690 -0.000006479 0.000002240 -0.000006702 -0.000004697 0.000000068 -0.000008318 -0.000006825 -0.000001003 -0.000002559 0.000002129 -0.000004143 -0.000001518 0.000000591 0.000002979 0.000000218 0.000001382 0.000000122 -0.000001903 -0.000002547 0.000002550 0.000004783 0.000007986 0.000012012 -0.000001665 -0.000002460 -0.000003383 0.000006530 0.000013335 -0.000006980 0.000002259 -0.000000431 0.000001262 231.6128999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052695 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28037.inp" -scrdir="/scratch/" chk=000052695-Freq.chk nprocshared=8 mem=31GB #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 000052695 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 35 16 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 34.9688527 15.9949146 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 3 0 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 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| 0.000139 0.000041 0.133861 0.031620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.3583931307 204 472 204 64 64 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 30 30 30 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 0 231.6128999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015028 0.000000 1.907783 2.453339 0.000000 2.813690 3.311457 1.514202 0.000000 4.166812 2.409188 2.602800 3.393980 0.000000 2.821757 1.261258 1.547909 2.551440 1.499430 0.000000 4.788591 3.708205 3.010001 3.528450 1.421654 2.576654 0.000000 5.225127 2.826640 3.894186 4.686779 1.422738 2.501147 2.444877 0.000000 6.938533 5.099502 5.296098 5.848194 2.864679 4.362663 2.464401 2.460947 0.000000 3.713543 4.668805 2.535837 1.418445 4.282958 3.751614 3.948422 5.654583 6.328135 0.000000 3.502012 3.330065 2.553403 1.419379 3.929539 3.013771 4.329638 4.969295 6.361207 2.449683 0.000000 6.169735 4.863464 4.417973 4.858244 2.457044 3.856669 1.409178 2.815435 1.419726 5.125921 5.571072 0.000000 6.509829 4.230768 5.058235 5.752490 2.458001 3.805554 2.819810 1.405448 1.421837 6.527873 6.081573 2.437141 0.000000 4.893510 5.714758 3.837811 2.456637 5.381398 4.910636 4.989600 6.674225 7.208071 1.411850 2.829959 6.018299 7.472068 0.000000 4.731509 4.683055 3.845910 2.452345 5.102728 4.370466 5.294407 6.103299 7.236152 2.822682 1.410740 6.400245 7.084636 2.447807 0.000000 8.433962 6.583006 6.779359 7.265618 4.381144 5.878912 3.854889 3.851829 1.516606 7.622782 7.761112 2.555136 2.557322 8.404754 8.529752 0.000000 5.317795 5.722554 4.351166 2.837049 5.729345 5.162300 5.579698 6.870347 7.624172 2.446978 2.451139 6.601349 7.722502 1.414148 1.415196 8.830351 0.000000 2.401197 3.276699 1.100208 2.166916 2.751103 2.194416 2.735801 4.106694 5.094034 2.628833 3.456196 4.065742 5.084728 4.035125 4.613634 6.508748 4.847427 0.000000 4.464404 4.075760 2.659853 2.968079 2.193277 2.831265 1.094710 3.446553 3.444335 3.069928 4.003866 2.161175 3.914167 4.142194 4.872348 4.715515 4.932758 2.184084 0.000000 5.212594 2.463446 4.192863 5.040611 2.165410 2.659512 3.428640 1.095007 3.459021 6.184122 5.128552 3.910273 2.184045 7.197720 6.312901 4.739591 7.254795 4.594634 4.343420 0.000000 3.831734 5.105359 2.734872 2.180966 4.442846 4.056401 3.893652 5.860054 6.304322 1.097370 3.443857 5.002162 6.643287 2.177520 3.919942 7.546699 3.440828 2.372756 2.871236 6.482172 0.000000 3.458850 2.651887 2.759445 2.178206 3.813148 2.750017 4.550560 4.622006 6.357101 3.440611 1.095301 5.779691 5.837390 3.925194 2.180316 7.787019 3.445524 3.812488 4.463376 4.557847 4.346289 0.000000 6.820336 5.832866 5.047343 5.337247 3.446674 4.743459 2.170535 3.911846 2.177240 5.319495 6.143586 1.096422 3.432437 6.099583 6.828721 2.757042 6.810591 4.546253 2.477179 5.006650 5.063737 6.506509 0.000000 7.361193 4.876532 6.023581 6.738580 3.448150 4.669706 3.916298 2.168831 2.179460 7.577594 6.955519 3.432324 1.096508 8.495758 7.945346 2.760268 8.663008 6.104556 5.010670 2.516163 7.725942 6.600610 4.340749 0.000000 5.721474 6.731013 4.711302 3.447721 6.205648 5.851063 5.621400 7.520478 7.794421 2.176523 3.925483 6.524158 8.214015 1.095537 3.441860 8.890022 2.180318 4.716994 4.680806 8.124269 2.505402 5.020692 6.429524 9.259630 0.000000 5.476756 5.125866 4.724901 3.443536 5.773563 5.034711 6.097177 6.604139 7.840789 3.918193 2.173543 7.140931 7.580431 3.440603 1.095518 9.099014 2.179537 5.581734 5.797189 6.692463 5.015425 2.508715 7.621102 8.347362 4.347524 0.000000 8.929837 6.926231 7.397370 8.021730 4.901101 6.363173 4.609656 4.110986 2.179289 8.491467 8.486616 3.426495 2.726698 9.341600 9.336633 1.103920 9.737232 7.152580 5.548048 4.831262 8.414376 8.399832 3.748317 2.523912 9.875891 9.867750 0.000000 8.754608 7.224238 7.090945 7.570676 4.901334 6.386050 4.108158 4.612403 2.180175 7.748505 8.216809 2.718272 3.435398 8.527648 8.954463 1.103837 9.099727 6.661394 4.792604 5.573840 7.533659 8.362351 2.508573 3.760692 8.893803 9.609991 1.789035 0.000000 8.990030 7.006048 7.252982 7.542965 4.874065 6.343139 4.350795 4.335155 2.171672 7.870902 7.888331 3.088246 3.075250 8.493138 8.508939 1.107664 8.795452 7.081223 5.166767 5.176960 7.902696 7.927634 3.199086 3.178864 8.963535 8.989686 1.779993 1.780638 0.000000 6.360089 6.742689 5.446840 3.932728 6.735142 6.223674 6.531441 7.826499 8.466344 3.440209 3.443324 7.456852 8.613742 2.180203 2.181686 9.592371 1.095680 5.922030 5.885552 8.212801 4.346123 4.350633 7.590195 9.528924 2.512596 2.511831 10.530442 9.847005 9.464352 0.000000 C15H13ClO 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 0 231.6128999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,7,8,9,4,5,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.1/rA:30ClO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s1;s3;;s2s3s5;s5;s5;;s4;s4;s7s9;s8s9;s10;s11;s9;s14s15;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6255427 0.2518019 0.2092481 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= 8778 NPrTT= 44351 LenC2= 7835 LenP2D= 25566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.44679688339 -1113.43230223144 0.014494651944 -1113.60060795408 -0.168305722636 -1113.66690921136 -0.066301257282 -1113.71905291371 -0.052143702347 -1113.72042922796 -0.001376314254 -1113.72068525005 -0.000256022086 -1113.72077925124 -0.000094001191 -1113.72078631042 -0.000007059176 -1113.72096777883 -0.000181468417 -1113.72096734760 0.000000431238 -1113.72096806665 -0.000000719051 -1113.72096815740 -0.000000090757 -1113.72096822824 -0.000000070834 -1113.72096823076 -0.000000002525 -1113.72096823092 -0.000000000153 -1113.72096823092 -0.000000000008 -1113.72096823098 -0.000000000055 -1113.72096823 18 1.109010712840e+03 -4.993898696551e+03 1.580808622349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 3.88D+02 1.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 9.98D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 4.25D-01 6.98D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 1.69D-04 1.51D-03. 68 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 4.29D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 3.79D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.55D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.363 1.006 172.942 2.492 17.858 138.844 338.280 15.176 357.033 10.733 72.305 297.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.900S 2017-05-18T08:47:15.000+02:00 -100.67888 -18.76265 -10.00111 -9.97241 -9.93770 -9.93372 -9.93012 -9.92796 -9.92084 -9.92058 -9.92011 -9.91892 -9.91854 -9.91824 -9.91623 -9.91468 -9.90664 -9.15739 -6.98355 -6.96942 -6.96919 -0.96031 -0.80020 -0.79533 -0.76154 -0.72474 -0.69673 -0.69119 -0.68625 -0.65639 -0.62498 -0.56657 -0.56359 -0.55840 -0.53817 -0.50464 -0.47473 -0.46222 -0.43441 -0.42856 -0.42186 -0.40770 -0.39567 -0.39344 -0.38840 -0.38747 -0.38389 -0.38008 -0.35770 -0.35247 -0.34945 -0.33095 -0.32360 -0.32140 -0.31480 -0.31119 -0.30947 -0.25451 -0.24535 -0.24308 -0.23660 -0.23393 -0.23028 -0.21128 -0.10682 -0.06877 -0.05338 -0.04847 -0.01797 -0.00075 0.06735 0.08428 0.08668 0.09286 0.09508 0.10144 0.12018 0.12489 0.13021 0.13730 0.14039 0.14668 0.15240 0.15268 0.16083 0.16901 0.17006 0.18544 0.19600 0.20630 0.21336 0.22676 0.23309 0.23692 0.23937 0.25379 0.25727 0.26860 0.27696 0.27944 0.28568 0.30944 0.31602 0.31939 0.32118 0.32924 0.33355 0.34320 0.34759 0.35233 0.35864 0.36034 0.36475 0.37426 0.38013 0.38617 0.39036 0.39405 0.39779 0.40331 0.40890 0.41839 0.42291 0.43017 0.43739 0.44540 0.45717 0.47542 0.48379 0.49909 0.51043 0.51373 0.52008 0.53735 0.55479 0.58583 0.60210 0.60781 0.61432 0.62421 0.63012 0.65479 0.66449 0.67667 0.68749 0.71008 0.71409 0.73492 0.75085 0.75917 0.78204 0.81057 0.81724 0.85363 0.87719 0.89997 0.90687 0.91980 0.93035 0.94059 0.96507 0.98565 0.99922 1.01516 1.01977 1.03460 1.04695 1.05948 1.07573 1.08849 1.11122 1.15277 1.17326 1.19462 1.21401 1.25753 1.27201 1.29016 1.35218 1.37612 1.46186 1.50078 1.70613 5.92414 5.92885 5.94545 8.74394 22.26799 22.34804 22.49537 22.52022 22.54466 22.55945 22.57128 22.60849 22.63039 22.64924 22.66546 22.67468 22.70325 22.76553 22.77469 41.55078 217.62576 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 Cl O 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 -0.030182 -0.188821 -0.760336 0.589682 0.311491 0.196322 -0.341819 -0.348398 0.441146 -0.420822 -0.361895 -0.402278 -0.382317 -0.224233 -0.215550 -0.803043 -0.237612 0.288454 0.236021 0.277047 0.234500 0.273054 0.234995 0.237334 0.230758 0.231510 0.230609 0.229158 0.242461 0.232764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C C C C C C C C -0.030182 -0.188821 -0.471883 0.589682 0.311491 0.196322 -0.105798 -0.071351 0.441146 -0.186323 -0.088840 -0.167283 -0.144983 0.006525 0.015960 -0.100814 -0.004848 0.00000 -1.20860778e+00 -1.96356784e+00 -4.46113495e-01 2.10362939e+02 1.00635025e+00 1.72941985e+02 2.49200745e+00 1.78579996e+01 1.38843560e+02 -11.1358 -5.4921 -2.5061 -0.0024 -0.0022 -0.0014 5.7587 16.2518 28.3242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0289 15.7364 28.3067 38.8999 83.0771 94.5014 120.3893 146.6288 200.2010 230.8674 259.7800 286.1509 320.5267 344.3689 401.2828 402.5084 432.9514 479.9788 491.7132 544.2174 583.9573 613.4773 633.3108 676.7915 691.1916 703.9144 728.7952 781.6346 783.8240 800.0114 830.6920 846.9346 855.2160 862.3686 932.0405 960.3835 978.9236 982.9154 989.4207 994.6495 998.4812 1003.5299 1015.2738 1026.6065 1046.8487 1083.8231 1126.5236 1174.0655 1185.5540 1189.5428 1196.8437 1209.5816 1224.4207 1230.0834 1277.9218 1313.7099 1334.3519 1372.2761 1385.7958 1397.0127 1412.9039 1442.8493 1467.4407 1472.0923 1479.9851 1501.4047 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