Gaussian 09 GINC-KIMIK2069 CBGUSER 000230782 EM64L-G09RevD.01 4-Jan-2018 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 195.58079999999995 0 1 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25312.inp" -scrdir="/scratch/" chk=000230782.chk nprocshared=4 mem=3GB #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 000230782 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 7 5 25 4 5 7 6 8 10 15 9 12 11 13 16 11 17 18 19 20 21 14 22 14 23 24 1.7323 1.4295 0.9776 1.4409 1.522 1.3752 1.4211 1.4326 1.5272 1.1235 1.4317 1.4316 1.4223 1.3715 1.0944 1.3701 1.0902 1.0963 1.098 1.0961 1.0905 1.3718 1.0895 1.425 1.0896 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 6 2 2 2 3 3 10 4 4 9 1 1 3 4 4 13 6 6 11 5 5 5 18 18 19 7 7 9 6 6 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 5 7 7 6 8 8 3 10 15 10 15 15 9 12 12 3 11 11 13 16 16 11 17 17 18 19 20 19 20 20 9 21 21 14 22 22 14 23 23 13 24 24 112.5522 119.8018 117.9368 122.2603 119.4989 122.2518 118.2493 110.2627 111.4116 100.4524 112.8452 110.6955 110.5155 119.8184 119.5987 120.5828 120.6264 116.0704 123.303 121.0867 118.3715 120.5394 120.4146 118.8197 120.7656 112.7707 111.5388 111.2473 107.1875 107.4128 106.3472 119.0252 119.3888 121.586 120.5986 118.5664 120.8349 120.3959 120.8164 118.7875 120.0689 121.0551 118.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 2 3 3 3 15 15 15 4 4 12 12 4 4 9 9 1 1 3 3 4 4 16 16 6 6 17 17 6 6 22 22 8 8 23 23 2 2 2 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 3 10 15 6 8 6 8 2 10 15 2 10 15 1 11 1 11 9 12 9 12 13 16 13 16 18 19 20 18 19 20 18 19 20 11 17 11 17 14 22 14 22 9 21 9 21 14 23 14 23 7 21 7 21 13 24 13 24 12 24 12 24 65.8464 -60.261 -177.3345 179.7418 -0.3283 -0.6251 179.3048 111.4145 -123.2894 1.16 -68.2022 57.0939 -178.4567 -179.9543 0.242 -0.3308 179.8656 0.5822 -179.5722 -179.3505 0.4951 179.6647 -0.8992 -0.4045 179.0316 140.257 19.5791 -98.9838 15.5858 -105.0921 136.345 -108.9621 130.36 11.7971 -0.1392 179.7428 -179.9832 -0.1013 -0.222 179.858 179.6224 -0.2976 -179.613 0.3551 0.1989 -179.833 0.0311 179.8555 -179.3928 0.4316 -0.2497 179.7829 179.8707 -0.0967 -0.1588 -179.9854 179.7594 -0.0672 0.257 -179.9126 -179.5709 0.2595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5696 LenP2D= 19404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.41D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00758 0.01303 0.01496 0.01662 0.01700 0.01715 0.01882 0.01938 0.01989 0.02012 0.02063 0.02104 0.02137 0.02176 0.02198 0.02279 0.03383 0.05131 0.05472 0.05632 0.05984 0.08338 0.12629 0.15134 0.15971 0.15987 0.16000 0.16000 0.16000 0.16017 0.16152 0.16736 0.17629 0.19362 0.21811 0.22014 0.22545 0.23078 0.24580 0.24730 0.25781 0.26740 0.29430 0.30494 0.31640 0.33815 0.34118 0.34188 0.34423 0.34746 0.34797 0.34843 0.34870 0.34954 0.35385 0.36638 0.38711 0.39587 0.40463 0.41277 0.42505 0.43177 0.47078 0.48683 0.49938 0.50946 0.51823 0.61434 RFO step: Lambda=-1.09445164D-06. 1 2 3 0.00159892 0.00000139 0.00000000 0.00000086 0.00000019 0.00000019 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 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 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 3.50115 2.77943 1.87689 2.75254 2.91028 2.64246 2.74667 2.71825 2.92294 2.07700 2.70565 2.70948 2.68890 2.64038 2.06591 2.62950 2.07047 2.08943 2.08624 2.08671 2.06606 2.63531 2.07202 2.69993 2.07014 2.06950 1.89964 2.10586 2.03078 2.14647 2.09367 2.14180 2.04767 1.97628 1.95902 1.77487 1.95820 1.89344 1.88999 2.08902 2.09348 2.10068 2.11575 1.99113 2.17629 2.11988 2.09957 2.06373 2.10275 2.08365 2.09677 1.93232 1.95004 1.90485 1.88551 1.89452 1.89545 2.07353 2.08838 2.12128 2.11223 2.06824 2.10270 2.10778 2.08819 2.08721 2.08527 2.10478 2.09313 1.15507 -1.08414 -3.10037 -3.13192 0.02110 0.02260 -3.10756 2.22568 -1.81787 0.26935 -0.92972 1.30992 -2.88606 3.10663 -0.02867 -0.02170 3.12618 -0.00370 3.14112 3.12707 -0.01130 3.13776 -0.00299 0.00732 -3.13343 -2.98594 1.19481 -0.90165 1.04855 -1.05389 3.13284 -1.04068 3.14007 1.04360 -0.01155 3.13572 3.12680 -0.00911 0.00804 -3.13653 -3.13031 0.00831 -3.12138 0.01842 0.01431 -3.12907 0.00019 3.13981 3.14096 -0.00261 0.00693 -3.13283 -3.14038 0.00304 -0.00031 3.14074 -3.13886 0.00218 -0.00388 3.13826 3.13969 -0.00136 -0.00015 0.00006 -0.00003 -0.00001 -0.00017 0.00001 0.00016 0.00006 -0.00011 0.00000 -0.00019 -0.00007 -0.00021 -0.00006 -0.00006 0.00005 -0.00002 -0.00004 -0.00013 -0.00009 -0.00006 -0.00014 -0.00004 -0.00014 -0.00003 -0.00004 -0.00006 0.00022 -0.00001 -0.00021 -0.00004 0.00021 -0.00017 -0.00006 -0.00002 -0.00003 0.00007 0.00010 -0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00008 0.00003 -0.00011 0.00005 0.00000 -0.00005 -0.00011 0.00000 0.00003 0.00004 0.00003 0.00001 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00007 0.00004 -0.00008 -0.00006 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00005 0.00001 0.00007 -0.00010 -0.00005 0.00001 0.00002 -0.00026 0.00012 -0.00008 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 -0.00002 -0.00005 -0.00004 -0.00006 -0.00006 -0.00008 -0.00003 -0.00008 -0.00002 -0.00003 0.00041 -0.00007 -0.00009 0.00016 0.00000 0.00008 -0.00008 0.00005 -0.00024 0.00007 -0.00005 0.00023 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00016 0.00013 0.00006 -0.00002 -0.00005 0.00004 -0.00001 -0.00002 -0.00014 -0.00009 0.00008 0.00002 0.00009 0.00005 -0.00007 0.00010 -0.00003 0.00003 0.00003 -0.00007 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00004 0.00005 0.00029 0.00039 0.00037 0.00030 -0.00022 -0.00028 0.00007 -0.00027 -0.00018 0.00070 0.00036 0.00044 0.00048 0.00015 -0.00011 -0.00045 0.00013 0.00003 0.00019 0.00009 -0.00007 0.00006 -0.00013 0.00000 -0.00141 -0.00128 -0.00133 -0.00123 -0.00110 -0.00115 -0.00147 -0.00134 -0.00139 0.00005 -0.00015 0.00015 -0.00005 -0.00002 0.00002 -0.00012 -0.00008 -0.00029 -0.00021 0.00002 0.00011 0.00009 0.00008 -0.00003 -0.00004 -0.00012 -0.00021 0.00008 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 -0.00067 0.00031 0.00000 -0.00032 -0.00039 0.00031 0.00050 0.00007 -0.00011 -0.00009 -0.00044 -0.00017 -0.00043 -0.00003 -0.00009 0.00013 -0.00003 -0.00004 -0.00035 -0.00019 -0.00010 -0.00015 -0.00007 -0.00028 -0.00005 -0.00008 -0.00090 0.00058 0.00012 -0.00071 -0.00002 0.00051 -0.00049 -0.00026 -0.00015 -0.00115 0.00050 0.00128 -0.00032 -0.00018 0.00012 0.00006 0.00014 0.00002 -0.00015 0.00028 0.00030 -0.00058 0.00017 0.00012 -0.00029 -0.00089 0.00010 0.00013 0.00025 0.00013 0.00031 0.00008 0.00025 -0.00033 0.00013 0.00011 -0.00024 0.00003 -0.00027 0.00023 -0.00007 -0.00021 0.00028 0.00140 0.00106 0.00213 -0.00203 -0.00162 -0.00084 -0.00043 -0.00126 -0.00125 -0.00049 -0.00252 -0.00251 -0.00176 0.00098 0.00065 0.00219 0.00186 0.00063 0.00050 0.00024 0.00011 -0.00022 -0.00077 0.00018 -0.00037 0.00063 0.00086 0.00033 0.00068 0.00091 0.00038 -0.00100 -0.00077 -0.00131 -0.00017 0.00018 -0.00004 0.00030 -0.00025 -0.00009 -0.00038 -0.00022 -0.00053 -0.00062 -0.00022 -0.00032 -0.00033 -0.00028 0.00020 0.00025 -0.00005 0.00005 -0.00039 -0.00029 0.00010 0.00002 -0.00006 -0.00014 0.00019 0.00027 0.00014 0.00022 -0.00047 0.00037 0.00000 -0.00026 -0.00049 0.00027 0.00051 0.00009 -0.00036 0.00003 -0.00052 -0.00019 -0.00052 -0.00007 -0.00013 0.00014 -0.00005 -0.00009 -0.00039 -0.00025 -0.00016 -0.00023 -0.00010 -0.00036 -0.00008 -0.00011 -0.00049 0.00051 0.00003 -0.00055 -0.00002 0.00059 -0.00058 -0.00020 -0.00040 -0.00108 0.00045 0.00151 -0.00035 -0.00018 0.00013 0.00005 0.00017 -0.00014 -0.00003 0.00034 0.00029 -0.00063 0.00020 0.00011 -0.00032 -0.00103 0.00000 0.00021 0.00027 0.00022 0.00036 0.00001 0.00035 -0.00036 0.00016 0.00014 -0.00030 0.00001 -0.00027 0.00026 -0.00006 -0.00026 0.00032 0.00145 0.00135 0.00251 -0.00166 -0.00131 -0.00106 -0.00071 -0.00118 -0.00152 -0.00067 -0.00182 -0.00216 -0.00131 0.00147 0.00080 0.00208 0.00141 0.00075 0.00053 0.00043 0.00020 -0.00029 -0.00071 0.00005 -0.00037 -0.00078 -0.00042 -0.00100 -0.00055 -0.00018 -0.00077 -0.00247 -0.00211 -0.00270 -0.00012 0.00002 0.00010 0.00025 -0.00027 -0.00007 -0.00049 -0.00030 -0.00082 -0.00083 -0.00019 -0.00021 -0.00024 -0.00020 0.00017 0.00022 -0.00017 -0.00016 -0.00031 -0.00030 0.00008 0.00004 -0.00012 -0.00016 0.00018 0.00021 0.00013 0.00017 3.50068 2.77980 1.87689 2.75229 2.90979 2.64273 2.74718 2.71835 2.92258 2.07703 2.70512 2.70929 2.68838 2.64032 2.06578 2.62963 2.07042 2.08934 2.08585 2.08646 2.06590 2.63508 2.07192 2.69957 2.07006 2.06939 1.89915 2.10638 2.03081 2.14592 2.09365 2.14239 2.04709 1.97607 1.95862 1.77379 1.95865 1.89495 1.88964 2.08884 2.09361 2.10073 2.11592 1.99099 2.17626 2.12022 2.09986 2.06310 2.10296 2.08376 2.09646 1.93129 1.95004 1.90506 1.88577 1.89474 1.89581 2.07353 2.08873 2.12092 2.11240 2.06839 2.10240 2.10779 2.08792 2.08747 2.08521 2.10452 2.09345 1.15652 -1.08279 -3.09786 -3.13358 0.01979 0.02154 -3.10827 2.22450 -1.81938 0.26867 -0.93154 1.30776 -2.88737 3.10810 -0.02787 -0.01963 3.12759 -0.00295 -3.14154 3.12750 -0.01109 3.13747 -0.00370 0.00736 -3.13381 -2.98672 1.19440 -0.90265 1.04800 -1.05407 3.13207 -1.04315 3.13796 1.04091 -0.01167 3.13574 3.12690 -0.00886 0.00777 -3.13660 -3.13080 0.00801 -3.12220 0.01759 0.01412 -3.12927 -0.00005 3.13961 3.14113 -0.00239 0.00676 -3.13299 -3.14069 0.00274 -0.00023 3.14078 -3.13899 0.00202 -0.00370 3.13847 3.13982 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000065 0.005605 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396855e-06 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 7 5 25 4 5 7 6 8 10 15 9 12 11 13 16 11 17 18 19 20 21 14 22 14 23 24 1.8527 1.4708 0.9932 1.4566 1.5401 1.3983 1.4535 1.4384 1.5468 1.0991 1.4318 1.4338 1.4229 1.3972 1.0932 1.3915 1.0956 1.1057 1.104 1.1042 1.0933 1.3945 1.0965 1.4287 1.0955 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 4 4 5 3 3 6 2 2 2 3 3 10 4 4 9 1 1 3 4 4 13 6 6 11 5 5 5 18 18 19 7 7 9 6 6 14 8 8 14 12 12 13 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 5 7 7 6 8 8 3 10 15 10 15 15 9 12 12 3 11 11 13 16 16 11 17 17 18 19 20 19 20 20 9 21 21 14 22 22 14 23 23 13 24 24 108.8416 120.657 116.355 122.9836 119.9583 122.7158 117.3228 113.2323 112.2436 101.6926 112.1968 108.4862 108.2883 119.6918 119.9478 120.3601 121.2235 114.0835 124.6921 121.4603 120.2966 118.2431 120.4788 119.3842 120.1362 110.7139 111.7289 109.1397 108.0315 108.548 108.6016 118.8042 119.6554 121.5403 121.0221 118.5016 120.4761 120.7667 119.6446 119.5886 119.4773 120.5952 119.9275 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 2 3 3 3 15 15 15 4 4 12 12 4 4 9 9 1 1 3 3 4 4 16 16 6 6 17 17 6 6 22 22 8 8 23 2 2 2 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 5 5 5 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 3 10 15 6 8 6 8 2 10 15 2 10 15 1 11 1 11 9 12 9 12 13 16 13 16 18 19 20 18 19 20 18 19 20 11 17 11 17 14 22 14 22 9 21 9 21 14 23 14 23 7 21 7 21 13 24 13 24 12 24 12 66.1809 -62.1165 -177.6382 -179.4457 1.2092 1.2949 -178.0501 127.5222 -104.1562 15.4324 -53.2689 75.0526 -165.3588 177.9969 -1.6425 -1.2436 179.117 -0.212 -180.0271 179.1677 -0.6473 179.7805 -0.1711 0.4192 -179.5324 -171.0816 68.4577 -51.6608 60.0774 -60.3833 179.4983 -59.6267 179.9126 59.7941 -0.6619 179.6635 179.1524 -0.5222 0.4605 -179.71 -179.3533 0.4762 -178.8421 1.0554 0.8202 -179.2824 0.0111 179.898 179.9637 -0.1495 0.3972 -179.4982 -179.9306 0.1739 -0.0176 179.9509 -179.8437 0.1249 -0.2222 179.809 179.8909 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 195.58079999999995 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207851 0.000000 2.705430 2.422179 0.000000 4.029749 3.472249 1.440900 0.000000 3.076875 1.429490 1.522008 2.563711 0.000000 4.515729 4.672436 2.472270 1.421061 3.864476 0.000000 1.732291 3.092131 1.375229 2.413331 2.538155 2.785049 0.000000 5.221676 3.850392 2.516277 1.432599 2.963853 2.449263 3.742798 0.000000 3.962073 5.040596 2.842552 2.468328 4.364560 1.431727 2.406469 3.764646 0.000000 3.063033 2.443341 2.540453 3.673013 1.527242 4.849026 3.109940 4.108315 5.153303 0.000000 2.681262 4.408613 2.462100 2.832459 3.865431 2.431736 1.422256 4.264036 1.370143 4.452462 0.000000 5.947161 5.842369 3.781064 2.465435 5.028991 1.431558 4.216588 2.806274 2.486926 6.050728 3.737802 0.000000 6.447329 5.167514 3.767412 2.441818 4.335228 2.814441 4.854863 1.371529 4.246145 5.433719 5.079085 2.423055 0.000000 6.761210 6.044526 4.272917 2.832241 5.214973 2.435215 5.050693 2.426830 3.740806 6.289867 4.866610 1.371761 1.425003 0.000000 4.192578 1.971879 2.187976 2.642803 1.123459 4.060834 3.455339 2.450166 4.876845 2.190266 4.649956 4.980570 3.755298 4.864754 0.000000 5.322512 3.392478 2.733605 2.177186 2.568002 3.434647 4.095662 1.094416 4.640484 3.667676 4.905113 3.900636 2.145757 3.425147 1.710764 0.000000 4.824604 6.099586 3.932716 3.447350 5.454720 2.177922 3.407001 4.625401 1.090233 6.210804 2.143388 2.699902 4.866390 4.066861 5.943565 5.580441 0.000000 2.948058 3.313520 2.592655 3.632850 2.197802 4.596293 2.902211 4.251258 4.760360 1.096277 4.060383 5.800697 5.489452 6.168975 2.884524 4.035549 5.752074 0.000000 2.781239 2.503263 3.180133 4.489435 2.183899 5.595293 3.414101 5.045558 5.700175 1.098016 4.785262 6.884468 6.400082 7.219678 2.990573 4.599477 6.738768 1.766031 0.000000 4.148533 3.037110 3.378133 4.275486 2.178844 5.538883 4.139235 4.378282 6.022330 1.096146 5.449111 6.603479 5.630679 6.642691 2.328182 3.731558 7.077629 1.767080 1.756329 0.000000 2.785404 5.125051 3.430127 3.922374 4.713966 3.433614 2.175835 5.354285 2.152141 5.124139 1.090508 4.635806 6.149000 5.847609 5.597285 5.974512 2.499024 4.669085 5.279816 6.168198 0.000000 6.528680 6.766855 4.644126 3.442858 5.989812 2.174429 4.836632 3.895765 2.695132 6.959561 4.060230 1.089547 3.419852 2.144995 6.025923 4.990101 2.448310 6.622397 7.749174 7.567815 4.777912 0.000000 7.362620 5.748871 4.657985 3.435516 4.972883 3.903834 5.836295 2.144643 5.335504 6.029199 6.148530 3.397414 1.089607 2.171017 4.196494 2.485849 5.934414 6.172642 7.016691 6.052116 7.224520 4.305541 0.000000 7.835482 7.080437 5.361790 3.921001 6.270288 3.431562 6.117220 3.400103 4.631083 7.332604 5.841347 2.146878 2.171531 1.089055 5.849683 4.308043 4.774963 7.199709 8.282838 7.627743 6.774810 2.492030 2.475639 0.000000 2.565777 0.977607 2.689777 3.933177 2.017695 4.961510 2.901328 4.572996 5.053446 2.672469 4.198374 6.240975 5.890841 6.625315 2.839296 4.251971 6.073481 3.420147 2.385293 3.452447 4.735118 7.077342 6.563409 7.684263 0.000000 1.0982459 0.4746026 0.3550087 -9.92413 -9.92230 -9.91978 -9.91598 -9.91089 -9.91063 -9.90999 -9.90973 -9.88244 -9.19985 -7.02475 -7.01204 -7.01121 -0.93903 -0.84036 -0.80223 -0.75135 -0.72801 -0.68459 -0.67648 -0.65524 -0.58629 -0.57803 -0.55896 -0.53639 -0.48528 -0.46903 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5.96567 8.89039 22.25460 22.46657 22.55661 22.56350 22.57953 22.61830 22.65537 22.68004 22.69748 22.73511 22.78044 22.81430 41.52215 217.81189 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 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 -100.71833 -18.74961 -9.96385 -9.95868 -9.92588 -9.92413 -9.92230 -9.91978 -9.91598 -9.91089 -9.91063 -9.90999 -9.90973 -9.88244 -9.19985 -7.02475 -7.01204 -7.01121 -0.93903 -0.84036 -0.80223 -0.75135 -0.72801 -0.68459 -0.67648 -0.65524 -0.58629 -0.57803 -0.55896 -0.53639 -0.48528 -0.46903 -0.45922 -0.43669 -0.42061 -0.40355 -0.39849 -0.39181 -0.38155 -0.37853 -0.37134 -0.35351 -0.34242 -0.32951 -0.32392 -0.31293 -0.30611 -0.28891 -0.28403 -0.26419 -0.25569 -0.22752 -0.21880 -0.20196 -0.07593 -0.04958 -0.02099 0.01324 0.04086 0.06957 0.08009 0.10603 0.10877 0.11722 0.11985 0.12766 0.13185 0.14190 0.15059 0.15533 0.17401 0.18607 0.19975 0.21325 0.21466 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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 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 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 0.74381 1.22405 0.97443 1.00958 1.08543 0.92889 1.78390 1.80337 1.80189 0.22821 0.22679 0.22746 0.69051 0.93639 0.91144 0.54301 0.93438 0.95540 1.13228 0.85953 0.94276 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0.15293 -0.03886 0.23682 0.51620 0.26446 0.51862 0.26517 0.51747 0.23521 0.51210 0.25405 0.50939 0.25812 0.51509 0.25541 0.51413 0.23044 0.51905 0.23586 0.51844 0.24705 0.51881 0.24677 0.48970 0.17236 -1.5109 -0.9645 -1.2974 2.2128 -81.2513 -82.0112 -95.3420 -1.6079 -2.7598 -2.8725 4.9502 4.1903 -9.1405 -1.6079 -2.7598 -2.8725 -81.4892 -24.6782 11.8610 -39.9546 -5.4643 9.7451 -15.0810 -8.1899 -4.5140 -11.6672 -2444.6227 -1084.3419 -268.5829 -1.9248 108.5797 -24.5533 -45.5758 112.4602 -52.7430 -631.1313 -516.6155 -265.8254 -23.2926 7.0630 -7.1190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.58079999999995 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112661 0.000000 2.841453 2.514368 0.000000 4.168833 3.695403 1.456582 0.000000 3.210647 1.470811 1.540052 2.604037 0.000000 4.651570 4.898011 2.519654 1.453475 3.935022 0.000000 1.852727 3.099870 1.398328 2.425970 2.582984 2.803316 0.000000 5.381006 4.174770 2.540774 1.438437 3.021577 2.470020 3.770348 0.000000 4.073159 5.182645 2.890112 2.494827 4.430123 1.431766 2.422559 3.785199 0.000000 3.500639 2.505614 2.562040 3.566373 1.546753 4.810647 3.299576 3.891594 5.219016 0.000000 2.758406 4.452148 2.498983 2.858243 3.916860 2.450953 1.422907 4.294599 1.391470 4.608443 0.000000 6.084617 6.118220 3.829098 2.499810 5.103808 1.433794 4.237062 2.829749 2.486138 5.952028 3.758714 0.000000 6.623962 5.535481 3.817727 2.473711 4.418670 2.836571 4.898188 1.397231 4.268276 5.217511 5.120624 2.438634 0.000000 6.932840 6.389328 4.335166 2.878826 5.304957 2.462005 5.096095 2.456813 3.765562 6.127781 4.912537 1.394545 1.428741 0.000000 4.278671 2.006624 2.157127 2.657454 1.099100 4.099660 3.442349 2.528267 4.893373 2.160417 4.646205 5.040022 3.862706 4.957738 0.000000 5.530719 3.780560 2.791432 2.202474 2.665810 3.472233 4.168485 1.093234 4.687481 3.441792 4.971282 3.922372 2.143149 3.434768 1.864892 0.000000 4.917472 6.244576 3.985739 3.485530 5.525730 2.188564 3.423043 4.656655 1.095646 6.281877 2.160431 2.708833 4.896346 4.099387 5.968513 5.632128 0.000000 4.213242 3.453654 2.824928 3.436343 2.196539 4.617062 3.673642 3.568715 5.177063 1.105680 4.795513 5.595721 4.752035 5.660504 2.505607 3.166632 6.191636 0.000000 2.836270 2.862007 2.842080 4.034896 2.208076 5.075545 3.091217 4.655752 5.187539 1.103992 4.351606 6.329474 5.972213 6.712115 3.094023 4.380961 6.199957 1.788019 0.000000 4.246394 2.694197 3.507080 4.475953 2.175267 5.801887 4.284605 4.580552 6.272601 1.104238 5.643109 6.892060 5.885033 6.936109 2.482146 3.908448 7.347381 1.794053 1.793284 0.000000 2.819215 5.117640 3.467757 3.950898 4.764449 3.453144 2.181615 5.387713 2.173272 5.339465 1.093313 4.656084 6.191846 5.893473 5.589732 6.045659 2.513508 5.598434 4.893348 6.347573 0.000000 6.656064 7.028102 4.698470 3.483958 6.069354 2.181366 4.858249 3.926149 2.694433 6.892456 4.081368 1.096464 3.439889 2.167489 6.085077 5.018834 2.452614 6.538357 7.167904 7.873770 4.796585 0.000000 7.536692 6.128384 4.698731 3.461705 5.041935 3.932036 5.877762 2.160200 5.363722 5.756211 6.192187 3.427533 1.095470 2.187920 4.304396 2.456432 5.973549 5.234348 6.620350 6.273123 7.270227 4.342381 0.000000 8.008548 7.447100 5.430270 3.973865 6.370066 3.457698 6.164737 3.443316 4.651714 7.162537 5.885514 2.167641 2.191310 1.095130 5.960157 4.326685 4.799946 6.636665 7.767358 7.941331 6.817049 2.508037 2.516017 0.000000 2.348764 0.993206 2.750879 4.118090 2.023189 5.159211 2.876741 4.843460 5.176336 2.706473 4.216667 6.487320 6.213058 6.935572 2.849759 4.575494 6.199447 3.736907 2.659056 2.976396 4.698901 7.313450 6.897728 8.017099 0.000000 1.0522221 0.4563121 0.3403581 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5683 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.62D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.068927265751 -998.121897655706 -0.052970389955 -998.303120614634 -0.181222958928 -998.321852378004 -0.018731763370 -998.341622839023 -0.019770461019 -998.342946980984 -0.001324141960 -998.343026896803 -0.000079915819 -998.343035141257 -0.000008244454 -998.343039085251 -0.000003943994 -998.342982899996 0.000056185256 -998.342983213672 -0.000000313677 -998.342983118294 0.000000095378 -998.342983314862 -0.000000196568 -998.342983325867 -0.000000011005 -998.342983326127 -0.000000000260 -998.342983326212 -0.000000000085 -998.342983326228 -0.000000000017 -998.342983326 17 9.950625394439e+02 -4.253031741352e+03 1.306074455707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94450537e-01 -3.79459977e-01 -5.10445697e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047854047 -0.008627618 -0.001897990 0.007705800 0.014069775 0.031896936 -0.013176403 0.017812575 -0.000703314 0.006453319 0.009431647 0.000704567 -0.010647574 0.007162099 -0.002296991 -0.010209196 -0.015275577 -0.000572176 -0.028874326 -0.011224313 0.000965434 0.018571130 0.003948368 -0.000976813 -0.016737565 0.001476475 0.001176938 0.004833959 0.008534485 -0.014644439 0.012304277 -0.002507111 -0.000737507 0.008119148 -0.013666765 -0.001898449 -0.016480442 0.002700739 0.001387110 -0.011114480 0.012648459 0.001954845 0.008549131 -0.013807041 -0.008023773 -0.005513236 0.000453864 0.000487735 -0.001688705 -0.003312152 -0.000305267 -0.001796142 -0.002122541 -0.004166694 0.002008083 -0.001323997 0.001779508 -0.001063344 0.005675255 -0.001074772 0.001358321 -0.001941858 -0.000289419 -0.002392559 -0.003948076 -0.000201931 -0.000945965 0.003897340 0.000594465 -0.004361588 -0.000836915 0.000219224 0.007244309 -0.009217117 -0.003377227 0.047854047 0.010536146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.360607607935 -998.360716629093 -0.000109021158 -998.360713859061 0.000002770032 -998.360717600909 -0.000003741848 -998.360745796201 -0.000028195291 -998.360745974273 -0.000000178072 -998.360745835085 0.000000139188 -998.360746167855 -0.000000332771 -998.360746176961 -0.000000009106 -998.360746177355 -0.000000000394 -998.360746177439 -0.000000000084 -998.360746177464 -0.000000000025 -998.360746177 12 9.942890596510e+02 -4.216970173534e+03 1.288441467813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -100.717369 -18.751276 -9.976304 -9.962159 -9.937398 -9.937156 -9.931420 -9.927582 -9.923788 -9.919170 -9.918729 -9.918451 -9.918265 -9.889462 -9.196431 -7.021639 -7.008883 -7.008341 -0.922757 -0.821770 -0.791188 -0.748458 -0.729353 -0.684490 -0.678434 -0.656139 -0.586331 -0.575679 -0.561520 -0.533686 -0.482595 -0.469887 -0.455429 -0.436032 -0.420659 -0.401509 -0.396094 -0.388660 -0.381397 -0.372098 -0.369420 -0.356081 -0.339294 -0.329750 -0.324547 -0.316418 -0.307928 -0.296289 -0.284908 -0.268686 -0.257127 -0.231776 -0.218423 -0.206170 -0.084916 -0.056545 -0.033999 -0.026167 0.031954 0.069901 0.082442 0.102584 0.106397 0.112365 0.119807 0.121837 0.125943 0.135101 0.144439 0.158437 0.163409 0.175935 0.187640 0.196386 0.204282 0.211839 0.226613 0.232201 0.239185 0.243003 0.253801 0.263056 0.279527 0.289469 0.306584 0.310447 0.317537 0.330412 0.337971 0.344688 0.352125 0.359286 0.361672 0.368753 0.376364 0.379605 0.383281 0.393533 0.395790 0.402308 0.413885 0.417205 0.425237 0.434986 0.451246 0.469799 0.487153 0.518644 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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 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 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 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 0.74383 1.22402 0.97477 1.00997 1.08577 0.93848 1.78292 1.80229 1.80228 0.22892 0.22730 0.22782 0.66979 0.91720 0.91197 0.59911 0.95445 0.97995 1.13236 0.85945 0.94670 0.91508 1.06417 1.21837 1.15189 0.28668 0.42840 0.42467 1.17437 0.81380 0.75300 0.39971 0.90250 0.90329 0.77764 -0.22472 -0.19044 0.18640 1.17436 0.81377 0.75010 0.51308 0.90222 0.91671 0.77850 -0.09173 -0.15960 0.22345 1.17443 0.81401 0.73536 0.61381 0.81994 0.90893 0.82001 0.11945 0.16469 0.07804 1.17435 0.81382 0.75565 0.44021 0.92326 0.91235 0.77209 -0.15682 -0.26952 0.20592 1.17450 0.81377 0.74089 0.75473 0.71869 0.95992 0.84645 -0.00263 0.04974 0.26774 1.17436 0.81399 0.75145 0.55519 0.92816 0.92731 0.76110 0.08926 0.12945 0.24750 1.17437 0.81400 0.75317 0.56783 0.92619 0.92981 0.75958 0.16594 0.12429 0.24302 1.17425 0.81433 0.72681 0.68261 0.91507 0.92642 0.86931 0.22310 0.22449 0.14108 1.17437 0.81405 0.75287 0.52256 0.92749 0.92170 0.77276 0.04189 0.10032 0.23305 1.17438 0.81400 0.75324 0.55597 0.91339 0.94279 0.75647 0.07859 0.18929 0.24843 1.17441 0.81411 0.75499 0.53490 0.92345 0.93105 0.74962 0.02773 0.10571 0.24417 1.17441 0.81414 0.75464 0.53498 0.94235 0.91284 0.75176 0.14749 -0.03216 0.24197 0.52347 0.24989 0.51779 0.25988 0.51448 0.23871 0.50830 0.26738 0.50854 0.26114 0.50835 0.25048 0.51159 0.22979 0.51573 0.24130 0.51564 0.25315 0.51553 0.25101 0.48171 0.18368 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.080845 -0.427771 0.504455 0.179141 -0.248679 0.428676 -0.323795 -0.377774 -0.458193 -0.697483 -0.261062 -0.426552 -0.260143 -0.242422 0.226639 0.222326 0.246805 0.224319 0.230315 0.241172 0.258616 0.242976 0.231217 0.233454 0.334609 0.00000 -9.96628379e-01 -3.12478971e-01 -6.55896311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5332 -0.7942 -1.6671 3.1348 -83.8384 -80.6970 -96.7850 -1.8607 -4.0502 -3.1201 3.2684 6.4098 -9.6782 -1.8607 -4.0502 -3.1201 -104.3586 -16.2647 1.1190 -44.2716 -5.4180 -3.1906 -22.7813 -4.8934 -5.6195 -11.6792 -2563.5343 -1135.2838 -252.9841 4.2916 35.3347 -0.0607 -11.5552 39.8604 -20.4445 -660.5831 -549.9597 -274.2832 -24.6462 -9.2556 -3.7559 0 -998.3607462 9.413E-9 1.142E-4 2.4299848,4.7655109,-7.1954957,-1.3834124,-3.0111947,-2.3197097 C01 [X(C12H11Cl1O1)] -0.9966284 -0.312479 -0.6558963 @ -0.000142666 0.000016193 0.000054422 0.000049786 -0.000027294 0.000093111 0.000000540 0.000132281 0.000091760 0.000309671 0.000135755 0.000057515 -0.000306540 -0.000294025 -0.000379617 -0.000148024 -0.000278722 -0.000045446 0.000048421 -0.000167838 -0.000055053 -0.000138578 -0.000059990 -0.000018252 -0.000143003 0.000203038 0.000046872 0.000222954 0.000028688 0.000037314 0.000258924 0.000108878 -0.000020893 0.000026061 0.000085010 -0.000007624 -0.000047437 -0.000061485 0.000001752 0.000085154 0.000038472 0.000010206 0.000164940 0.000108715 0.000052101 -0.000083509 -0.000016546 0.000011415 0.000028399 0.000004057 -0.000009172 -0.000020751 -0.000029605 0.000073019 -0.000080202 0.000079426 0.000055839 -0.000054322 -0.000073573 -0.000014057 -0.000079917 0.000026653 0.000001587 -0.000012257 0.000053597 0.000002588 0.000044409 -0.000007733 0.000001041 0.000038002 -0.000035260 -0.000007958 -0.000020056 0.000031307 -0.000032469 195.58079999999995 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230782 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25901.inp" -scrdir="/scratch/" chk=000230782-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230782 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000394 0.000118 0.032401 0.012459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.8788581053 170 392 170 54 54 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 25 25 25 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 0 195.58079999999995 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112662 0.000000 2.841453 2.514369 0.000000 4.168833 3.695404 1.456582 0.000000 3.210648 1.470812 1.540053 2.604037 0.000000 4.651570 4.898012 2.519654 1.453476 3.935023 0.000000 1.852726 3.099871 1.398327 2.425971 2.582984 2.803316 0.000000 5.381006 4.174770 2.540774 1.438437 3.021578 2.470020 3.770348 0.000000 4.073159 5.182646 2.890111 2.494828 4.430124 1.431767 2.422559 3.785199 0.000000 3.500639 2.505614 2.562040 3.566373 1.546752 4.810647 3.299576 3.891594 5.219016 0.000000 2.758406 4.452149 2.498982 2.858243 3.916861 2.450953 1.422907 4.294598 1.391470 4.608443 0.000000 6.084618 6.118221 3.829099 2.499811 5.103809 1.433794 4.237063 2.829749 2.486139 5.952029 3.758714 0.000000 6.623962 5.535481 3.817728 2.473711 4.418671 2.836572 4.898189 1.397231 4.268276 5.217510 5.120624 2.438635 0.000000 6.932841 6.389328 4.335166 2.878826 5.304957 2.462006 5.096096 2.456813 3.765563 6.127781 4.912537 1.394545 1.428742 0.000000 4.278671 2.006624 2.157127 2.657454 1.099100 4.099660 3.442349 2.528267 4.893373 2.160417 4.646204 5.040023 3.862706 4.957738 0.000000 5.530719 3.780560 2.791432 2.202473 2.665810 3.472234 4.168485 1.093235 4.687482 3.441792 4.971282 3.922373 2.143149 3.434768 1.864891 0.000000 4.917472 6.244576 3.985739 3.485530 5.525730 2.188564 3.423043 4.656655 1.095646 6.281877 2.160431 2.708833 4.896347 4.099388 5.968513 5.632128 0.000000 4.213241 3.453655 2.824928 3.436343 2.196539 4.617062 3.673641 3.568716 5.177063 1.105680 4.795513 5.595721 4.752035 5.660504 2.505607 3.166632 6.191635 0.000000 2.836269 2.862007 2.842080 4.034896 2.208076 5.075545 3.091216 4.655752 5.187539 1.103991 4.351605 6.329475 5.972212 6.712115 3.094022 4.380961 6.199957 1.788019 0.000000 4.246394 2.694197 3.507080 4.475953 2.175266 5.801887 4.284604 4.580552 6.272601 1.104238 5.643109 6.892061 5.885033 6.936109 2.482146 3.908448 7.347381 1.794054 1.793284 0.000000 2.819216 5.117641 3.467756 3.950898 4.764450 3.453144 2.181616 5.387713 2.173271 5.339464 1.093313 4.656084 6.191846 5.893473 5.589732 6.045658 2.513507 5.598433 4.893348 6.347574 0.000000 6.656064 7.028103 4.698470 3.483958 6.069355 2.181366 4.858249 3.926148 2.694434 6.892456 4.081369 1.096463 3.439889 2.167490 6.085077 5.018834 2.452615 6.538357 7.167904 7.873770 4.796585 0.000000 7.536692 6.128384 4.698732 3.461704 5.041935 3.932036 5.877762 2.160200 5.363722 5.756211 6.192187 3.427533 1.095470 2.187920 4.304396 2.456432 5.973549 5.234348 6.620349 6.273123 7.270227 4.342381 0.000000 8.008548 7.447101 5.430270 3.973865 6.370067 3.457698 6.164737 3.443315 4.651715 7.162536 5.885514 2.167641 2.191310 1.095129 5.960157 4.326686 4.799946 6.636665 7.767357 7.941331 6.817048 2.508037 2.516017 0.000000 2.348764 0.993206 2.750879 4.118090 2.023189 5.159212 2.876741 4.843461 5.176336 2.706473 4.216667 6.487320 6.213059 6.935572 2.849759 4.575494 6.199447 3.736908 2.659056 2.976396 4.698901 7.313451 6.897728 8.017099 0.000000 C12H11ClO 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 0 195.58079999999995 AuxInfo=1/0/N:10,14,13,12,8,9,11,5,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:25ClOC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s4;s6;s5;s7s9;s6;s8;s12s13;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0522221 0.4563121 0.3403581 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= 6105 NPrTT= 30707 LenC2= 5683 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.62D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.109966114139 -997.992030560962 0.117935553177 -998.252227183672 -0.260196622710 -998.343350949430 -0.091123765758 -998.353799596503 -0.010448647073 -998.360182318441 -0.006382721937 -998.360685689019 -0.000503370578 -998.360707738843 -0.000022049824 -998.360716960592 -0.000009221749 -998.360739835888 -0.000022875296 -998.360739784247 0.000000051640 -998.360740153107 -0.000000368859 -998.360740283575 -0.000000130469 -998.360740335287 -0.000000051712 -998.360740336402 -0.000000001115 -998.360740336537 -0.000000000135 -998.360740336538 -0.000000000001 -998.360740336539 -0.000000000001 -998.360740337 18 9.942890634194e+02 -4.216970172110e+03 1.288441510249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 5.12D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 8.41D+01 1.89D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 6.21D-01 9.71D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.87D-04 1.15D-03. 53 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 5.87D-08 3.09D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 4.85D-12 3.58D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.89D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.471 12.093 154.029 -0.182 1.693 68.988 417.293 43.169 328.335 -4.508 11.384 106.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.800S Thu Jan 4 01:01:04 2018 -100.71736 -18.75128 -9.97630 -9.96216 -9.93740 -9.93715 -9.93142 -9.92758 -9.92379 -9.91917 -9.91873 -9.91845 -9.91827 -9.88946 -9.19643 -7.02163 -7.00888 -7.00834 -0.92276 -0.82177 -0.79119 -0.74846 -0.72935 -0.68449 -0.67843 -0.65614 -0.58633 -0.57568 -0.56152 -0.53369 -0.48259 -0.46989 -0.45543 -0.43603 -0.42066 -0.40151 -0.39609 -0.38866 -0.38140 -0.37210 -0.36942 -0.35608 -0.33929 -0.32975 -0.32455 -0.31642 -0.30793 -0.29629 -0.28491 -0.26868 -0.25713 -0.23178 -0.21842 -0.20617 -0.08491 -0.05654 -0.03400 -0.02617 0.03196 0.06990 0.08244 0.10258 0.10640 0.11236 0.11981 0.12184 0.12594 0.13510 0.14444 0.15844 0.16341 0.17594 0.18764 0.19639 0.20429 0.21184 0.22661 0.23220 0.23918 0.24300 0.25380 0.26306 0.27953 0.28947 0.30659 0.31045 0.31753 0.33041 0.33796 0.34468 0.35211 0.35928 0.36166 0.36875 0.37636 0.37960 0.38327 0.39355 0.39579 0.40229 0.41388 0.41720 0.42524 0.43498 0.45124 0.46980 0.48716 0.51864 0.52846 0.53419 0.54750 0.56815 0.57894 0.58308 0.61281 0.62790 0.64806 0.65331 0.66008 0.68585 0.71268 0.72243 0.76220 0.78615 0.80579 0.82421 0.86727 0.89105 0.92010 0.93521 0.94015 0.95663 0.97736 0.98516 0.98735 1.02012 1.04090 1.08378 1.09602 1.11053 1.13140 1.14116 1.16026 1.17150 1.20856 1.22465 1.24665 1.29318 1.36846 1.40288 1.45458 1.66947 5.88312 5.90230 5.95385 8.83773 22.25087 22.46054 22.55716 22.56009 22.57945 22.60137 22.63510 22.66434 22.67974 22.72239 22.75661 22.78507 41.51902 217.74377 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.080807 -0.427766 0.504457 0.179134 -0.248737 0.428643 -0.323748 -0.377790 -0.458173 -0.697445 -0.261075 -0.426539 -0.260162 -0.242428 0.226664 0.222314 0.246798 0.224314 0.230309 0.241165 0.258615 0.242964 0.231217 0.233457 0.334618 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 O C C C C C C C C C C C C -0.080807 -0.093147 0.504457 0.179134 -0.022073 0.428643 -0.323748 -0.155476 -0.211375 -0.001657 -0.002460 -0.183575 -0.028945 -0.008971 0.00000 -9.66297606e-01 3.62957435e-01 6.74952524e-01 2.08471274e+02 1.20934511e+01 1.54028836e+02 -1.81800899e-01 1.69276755e+00 6.89884530e+01 -7.5502 -4.9482 0.0023 0.0023 0.0028 4.1207 57.6922 70.9602 116.0776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.5954 70.9567 116.0679 182.8738 202.0794 216.3843 235.6238 249.3408 282.8114 335.8472 345.7700 408.5866 422.6237 431.6491 464.4987 507.8259 520.7386 571.6038 577.2870 625.2070 672.7607 709.4342 751.3944 793.3369 813.4623 816.5554 823.7811 871.4384 880.8644 952.7602 969.9585 980.9461 993.8138 1001.0930 1036.4501 1067.7710 1079.6498 1122.3089 1155.2730 1181.9974 1196.8510 1230.4509 1255.3836 1267.4192 1294.0688 1336.7754 1382.1639 1394.7914 1404.6243 1425.5198 1429.0154 1443.4532 1463.6314 1475.8019 1512.3338 1582.4463 1587.9123 1626.2542 2985.7534 3078.7281 3086.7881 3104.6527 3124.8143 3136.9664 3138.6504 3156.0976 3170.0283 3173.3614 3517.3547 4.1724 4.1658 4.7966 3.7787 1.8201 5.8734 1.8803 4.7452 5.4126 6.9798 5.0047 1.9225 1.6634 3.1276 2.8211 3.7339 5.5458 3.2167 6.0954 5.1153 4.1670 4.0427 1.3154 2.7994 3.5560 1.4797 6.3255 2.7338 1.8339 1.3370 1.4092 2.9525 1.3701 1.9393 2.2926 3.0916 1.7930 2.1146 1.3332 1.1305 1.8003 2.1143 1.6539 1.4482 1.4848 2.3926 1.2123 2.1100 2.9805 2.9211 1.6289 2.2946 1.0662 1.0595 3.3762 8.0666 6.1884 6.3416 1.0353 1.0946 1.0956 1.0936 1.0867 1.0892 1.0890 1.0943 1.0987 1.0966 1.0650 0.0082 0.0124 0.0381 0.0745 0.0438 0.1620 0.0615 0.1738 0.2551 0.4638 0.3525 0.1891 0.1750 0.3433 0.3586 0.5673 0.8860 0.6192 1.1968 1.1781 1.1112 1.1988 0.4376 1.0381 1.3864 0.5813 2.5291 1.2232 0.8384 0.7151 0.7811 1.6739 0.7973 1.1451 1.4510 2.0768 1.2314 1.5693 1.0483 0.9306 1.5194 1.8860 1.5357 1.3706 1.4650 2.5191 1.3645 2.4185 3.4646 3.4974 1.9598 2.8169 1.3457 1.3597 4.5496 11.9014 9.1935 9.8815 5.4378 6.1132 6.1504 6.2108 6.2521 6.3152 6.3208 6.4223 6.5054 6.5062 7.7634 0.7032 1.0819 0.3576 2.0496 0.3695 0.6321 0.1913 1.2082 1.8523 4.0951 5.3511 73.7439 57.9618 12.8814 72.6137 0.0827 3.4521 4.6821 16.5427 2.3047 6.8024 2.3903 27.7426 16.6314 16.5466 54.2843 32.8422 4.7222 16.5872 0.0766 1.3315 21.6742 2.0590 23.0244 7.3110 8.8202 147.4566 21.4136 7.0186 1.7824 25.6656 4.4376 18.7497 23.9789 4.6040 7.4481 21.9473 10.3239 2.5462 2.1639 13.5044 7.3267 9.2128 6.3349 22.2318 2.9314 13.4537 4.1384 20.2168 8.8718 19.1813 27.7387 2.0605 1.2711 11.3707 28.5612 26.1376 4.7113 16.5654 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.12 0.12 0.10 -0.01 0.01 0.01 -0.06 0.01 0.01 -0.02 -0.01 0.00 -0.13 0.00 0.01 -0.08 0.00 0.01 -0.05 0.02 0.00 0.12 0.00 0.01 -0.16 -0.19 -0.17 -0.10 0.00 0.01 -0.11 0.00 -0.01 -0.03 0.02 -0.01 0.19 0.01 -0.02 0.11 0.00 0.07 -0.32 0.03 0.00 0.20 0.00 0.01 -0.22 -0.28 -0.23 -0.21 -0.21 -0.23 0.06 -0.20 -0.17 -0.15 0.00 0.02 -0.13 0.00 -0.01 -0.08 0.03 -0.02 0.32 0.01 -0.02 0.16 0.11 0.07 0.15 0.00 -0.03 0.09 -0.18 0.06 -0.15 -0.01 -0.01 0.11 -0.01 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 -0.01 0.08 -0.01 0.00 0.16 0.00 0.00 -0.10 0.25 -0.01 -0.10 0.00 0.00 -0.01 -0.01 0.01 -0.16 -0.01 0.01 0.08 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