Gaussian 09 GINC-KIMIK2076 CBGUSER 000230778 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 211.58019999999993 0 1 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27533.inp" -scrdir="/scratch/" chk=000230778.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 000230778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 12 14 15 14 5 6 7 8 9 10 14 12 16 11 17 13 18 11 19 20 13 21 22 23 24 1.7252 1.3849 1.4529 1.2106 1.4235 1.4381 1.4311 1.4289 1.4335 1.3825 1.4833 1.3701 1.0998 1.3734 1.0913 1.3706 1.0906 1.4194 1.0959 1.0897 1.4238 1.09 1.0947 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 8 4 4 10 4 4 12 5 5 11 5 5 13 6 6 11 8 8 10 1 1 7 9 9 12 2 2 3 2 2 2 22 22 23 2 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 15 15 15 15 6 7 7 8 9 9 10 14 14 12 16 16 11 17 17 13 18 18 11 19 19 10 20 20 7 13 13 12 21 21 3 6 6 22 23 24 23 24 24 116.2227 118.3274 118.6425 123.0301 119.8355 119.7168 120.4477 120.2974 120.3758 119.3267 119.4813 119.463 121.0538 120.5975 118.7053 120.6971 120.8769 118.5502 120.573 120.8872 120.2091 118.9035 120.0535 121.0557 118.8908 119.7837 117.5554 122.6608 118.621 121.8309 119.5481 120.2004 109.7296 130.0699 102.4926 109.3679 109.7887 112.1666 112.0749 110.6306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 10 10 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 1 1 7 7 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 12 12 12 12 14 14 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 3 6 22 23 24 8 9 8 9 10 14 10 14 12 16 12 16 11 17 11 17 13 18 13 18 11 19 11 19 2 3 2 3 1 13 1 13 10 20 10 20 12 21 12 21 8 20 8 20 9 21 9 21 0.6616 -179.3656 -176.1651 64.6574 -56.9029 0.4083 -179.6605 -179.6542 0.2769 -0.424 179.6845 179.6414 -0.25 -0.296 179.2127 179.6383 -0.853 -0.1174 179.8479 179.9519 -0.0828 -0.0707 179.9211 179.8601 -0.1481 0.1465 179.9855 -179.9609 -0.1219 -168.6269 11.3424 11.4806 -168.5501 -179.9284 0.1112 0.5709 -179.3895 -0.1697 179.9243 179.8656 -0.0403 -0.1178 179.9551 179.8906 -0.0365 0.1562 -179.9358 -179.6849 0.2231 -179.8621 0.0668 0.0992 -179.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5732 LenP2D= 19433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00969 0.01634 0.01667 0.01696 0.01709 0.01890 0.01896 0.01948 0.01972 0.02003 0.02074 0.02094 0.02119 0.02124 0.02182 0.02238 0.02291 0.05977 0.10130 0.10631 0.14083 0.15597 0.16000 0.16002 0.16003 0.16021 0.16038 0.16072 0.16273 0.18492 0.22072 0.22541 0.23355 0.23579 0.24671 0.24933 0.25147 0.26699 0.28504 0.31409 0.33597 0.34077 0.34210 0.34266 0.34312 0.34663 0.34725 0.34772 0.34856 0.35177 0.37131 0.37782 0.38024 0.39176 0.39980 0.41422 0.41908 0.43356 0.46949 0.48151 0.49265 0.49400 0.51570 0.61182 0.90784 RFO step: Lambda=-2.42256511D-08. 1 2 0.00029517 0.00000010 0.00000008 0.00000002 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 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 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 3.44785 2.65264 2.79725 2.37856 2.74768 2.74544 2.71569 2.70472 2.71092 2.66108 2.82402 2.62863 2.06222 2.63782 2.07203 2.63395 2.07102 2.68705 2.06438 2.06844 2.69137 2.06627 2.07693 2.08438 2.08432 2.01045 2.06018 2.06379 2.15921 2.09630 2.08796 2.09892 2.08864 2.12554 2.06901 2.08530 2.08131 2.11658 2.10656 2.07332 2.10330 2.11756 2.07365 2.09197 2.12312 2.06684 2.09322 2.09157 2.10435 2.08727 2.07758 2.05502 2.15058 2.06117 2.12183 2.10019 2.11051 1.95159 2.22108 1.82728 1.92574 1.92604 1.94076 1.94103 1.90240 0.00005 -3.14131 -3.13669 1.05687 -1.04659 0.00000 3.14158 3.14148 -0.00013 0.00004 -3.14098 -3.14144 0.00073 0.00002 3.14119 3.14150 -0.00053 -0.00017 -3.14153 3.14143 0.00008 0.00025 -3.14154 -3.14136 0.00004 0.00010 -3.14109 3.14113 -0.00005 -3.14050 0.00134 0.00166 -3.13968 3.14138 -0.00003 0.00023 -3.14119 0.00031 -3.14142 -3.14152 -0.00006 -0.00025 3.14130 3.14153 -0.00009 -0.00027 3.14145 3.14091 -0.00056 -3.14127 0.00036 0.00015 -3.14141 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00006 0.00015 -0.00008 0.00007 0.00006 -0.00001 -0.00008 -0.00003 -0.00002 0.00002 -0.00009 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00004 0.00005 -0.00001 0.00002 -0.00007 0.00005 0.00003 0.00001 -0.00004 0.00003 0.00006 -0.00009 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00008 0.00005 -0.00003 -0.00002 -0.00006 0.00001 0.00005 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00006 0.00006 -0.00017 -0.00017 -0.00021 0.00007 0.00005 0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00006 -0.00002 -0.00009 -0.00007 -0.00013 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00009 0.00051 0.00052 0.00058 0.00059 0.00000 0.00003 0.00006 0.00010 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00006 0.00001 0.00002 -0.00002 -0.00002 -0.00016 0.00007 0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00008 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00005 0.00007 0.00003 0.00002 -0.00001 -0.00006 -0.00005 0.00006 0.00005 -0.00067 -0.00071 -0.00068 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00022 0.00021 0.00018 0.00017 0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00022 0.00022 -0.00008 0.00003 0.00005 -0.00001 -0.00013 -0.00005 -0.00004 0.00001 -0.00016 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00009 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00009 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00007 0.00004 -0.00006 0.00002 -0.00011 0.00000 0.00010 0.00003 0.00007 0.00002 -0.00001 -0.00006 -0.00004 0.00012 0.00011 -0.00085 -0.00088 -0.00089 0.00006 0.00007 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00004 -0.00011 -0.00008 -0.00015 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 0.00074 0.00073 0.00076 0.00076 0.00003 0.00001 0.00010 0.00008 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00006 0.00000 -0.00001 0.00002 0.00001 3.44764 2.65287 2.79717 2.37859 2.74772 2.74543 2.71557 2.70467 2.71088 2.66109 2.82386 2.62869 2.06224 2.63782 2.07202 2.63394 2.07102 2.68701 2.06438 2.06843 2.69134 2.06628 2.07695 2.08437 2.08432 2.01042 2.06016 2.06383 2.15919 2.09630 2.08791 2.09898 2.08866 2.12553 2.06899 2.08533 2.08136 2.11649 2.10658 2.07332 2.10329 2.11758 2.07372 2.09188 2.12311 2.06682 2.09326 2.09157 2.10433 2.08728 2.07757 2.05509 2.15052 2.06121 2.12176 2.10021 2.11041 1.95159 2.22119 1.82732 1.92581 1.92606 1.94075 1.94096 1.90236 0.00017 -3.14120 -3.13753 1.05599 -1.04748 0.00006 -3.14154 3.14150 -0.00010 0.00001 -3.14098 -3.14142 0.00077 -0.00001 3.14108 3.14142 -0.00068 -0.00022 -3.14156 3.14138 0.00004 0.00026 -3.14155 -3.14134 0.00004 0.00008 -3.14112 3.14109 -0.00010 -3.13976 0.00208 0.00242 -3.13893 3.14142 -0.00002 0.00033 -3.14110 0.00031 -3.14143 -3.14155 -0.00010 -0.00028 3.14128 3.14152 -0.00010 -0.00024 3.14150 3.14095 -0.00050 -3.14127 0.00035 0.00017 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.002135 0.000295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 12 14 15 14 5 6 7 8 9 10 14 12 16 11 17 13 18 11 19 20 13 21 22 23 24 1.8245 1.4037 1.4802 1.2587 1.454 1.4528 1.4371 1.4313 1.4346 1.4082 1.4944 1.391 1.0913 1.3959 1.0965 1.3938 1.0959 1.4219 1.0924 1.0946 1.4242 1.0934 1.0991 1.103 1.103 -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 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 14 5 5 6 4 4 8 4 4 10 4 4 12 5 5 11 5 5 13 6 6 11 8 8 10 1 1 7 9 9 12 2 2 3 2 2 2 22 22 23 2 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 15 15 15 15 6 7 7 8 9 9 10 14 14 12 16 16 11 17 17 13 18 18 11 19 19 10 20 20 7 13 13 12 21 21 3 6 6 22 23 24 23 24 24 115.1906 118.0397 118.2466 123.7137 120.1092 119.6315 120.2592 119.67 121.7842 118.5458 119.4787 119.2502 121.2711 120.6969 118.7927 120.5103 121.3275 118.8115 119.8611 121.646 118.4215 119.9325 119.838 120.5705 119.5916 119.0366 117.7439 123.2194 118.0963 121.5717 120.332 120.9235 111.8178 127.2588 104.6957 110.3366 110.3542 111.1973 111.2126 108.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 10 10 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 1 1 7 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 12 12 12 14 14 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 3 6 22 23 24 8 9 8 9 10 14 10 14 12 16 12 16 11 17 11 17 13 18 13 18 11 19 11 19 2 3 2 3 1 13 1 13 10 20 10 20 12 21 12 21 8 20 8 20 9 21 9 0.0029 -179.9839 -179.7189 60.5543 -59.965 -0.0001 -180.001 179.9935 -0.0074 0.0023 -179.9649 -179.991 0.0418 0.0014 179.9767 179.9946 -0.0301 -0.01 -179.9966 179.991 0.0043 0.0143 -179.9967 -179.9866 0.0024 0.0055 -179.9712 179.9737 -0.0029 -179.9373 0.077 0.0952 -179.8906 179.988 -0.0019 0.0132 -179.9767 0.0176 -179.9898 -179.9959 -0.0034 -0.0145 179.9835 179.9966 -0.0054 -0.0155 179.9919 179.9607 -0.0319 -179.9816 0.0204 0.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58019999999993 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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 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 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 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 O 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 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 0.74381 1.22405 0.97436 1.00987 1.08741 0.92471 1.80050 1.78671 1.80178 0.22707 0.22804 0.22765 0.89985 0.72583 0.90834 0.88025 0.59998 0.95436 1.13233 0.85934 0.94662 0.88223 1.00119 1.19054 1.25147 0.17018 0.39087 0.46250 1.13243 0.85923 0.96939 0.84815 1.29595 1.08344 1.03900 0.43425 0.20543 0.36825 1.17432 0.81371 0.75329 0.46713 0.91867 0.92512 0.77602 -0.10484 -0.14129 0.20542 1.17431 0.81380 0.75538 0.43024 0.92356 0.92154 0.78120 -0.18245 -0.23807 0.20401 1.17426 0.81380 0.75061 0.45316 0.90905 0.91354 0.81553 -0.09996 -0.05249 0.23136 1.17430 0.81390 0.74726 0.56080 0.92947 0.94451 0.76863 -0.01671 0.16606 0.20885 1.17438 0.81396 0.75778 0.53873 0.94782 0.92756 0.74470 0.17724 0.12068 0.23371 1.17436 0.81397 0.75421 0.53988 0.92093 0.94488 0.76180 0.08381 0.18574 0.24078 1.17438 0.81395 0.75580 0.56800 0.96535 0.92056 0.72901 0.17662 0.01602 0.21338 1.17435 0.81411 0.75266 0.52189 0.92864 0.93872 0.76498 -0.03256 0.13283 0.24273 1.17437 0.81389 0.75044 0.64387 0.95477 0.81447 0.82803 -0.00142 -0.03730 0.25150 1.17435 0.81403 0.75218 0.52377 0.94332 0.91372 0.77427 0.15696 -0.02850 0.22404 1.17452 0.81374 0.80160 0.22180 0.83616 0.90019 0.75459 0.06305 0.10572 0.15149 1.17434 0.81429 0.75392 0.66181 0.80231 0.86195 0.98289 0.12396 0.12592 0.20128 0.49927 0.18145 0.51790 0.23404 0.51747 0.23656 0.51017 0.21091 0.51784 0.24479 0.51404 0.22801 0.51541 0.25375 0.51397 0.24676 0.51287 0.24576 1.1635 3.1146 0.7227 3.4025 -76.6484 -91.3461 -96.2808 -7.0190 1.4599 -1.1762 11.4434 -3.2544 -8.1890 -7.0190 1.4599 -1.1762 111.9723 122.4486 -6.6947 31.7810 28.8059 4.1506 32.7929 20.6398 7.9898 -2.8366 -2807.0620 -1756.0636 -171.4950 -297.2918 -128.1252 -176.8235 -93.2296 -174.7305 -107.0280 -814.9320 -578.3737 -344.2633 -45.2990 -46.1634 -60.0671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991672 0.000000 4.978564 2.317462 0.000000 4.123582 3.765360 3.030649 0.000000 4.634966 4.886816 4.474705 1.454008 0.000000 5.326486 2.400613 2.468824 1.452823 2.492159 0.000000 2.779834 4.423329 2.873678 1.437082 2.481361 2.548248 0.000000 6.066129 5.004335 5.234756 2.500129 1.431276 2.855298 3.795420 0.000000 4.083527 6.202636 5.428766 2.496931 1.434555 3.807635 2.843468 2.485118 0.000000 6.574804 2.689838 3.686907 2.473676 2.834016 1.408183 3.813033 2.438326 4.268549 0.000000 6.895740 4.108881 4.927263 2.873846 2.456999 2.471027 4.309606 1.395875 3.764161 1.421924 0.000000 1.824526 5.807717 4.198619 2.442854 2.810603 3.798243 1.391012 4.241852 2.416801 4.914759 5.102798 0.000000 2.788656 6.603858 5.339867 2.879067 2.465748 4.330523 2.476686 3.766562 1.393826 5.137614 4.922252 1.424213 0.000000 5.590667 1.403718 1.258682 2.575090 3.881718 1.494408 3.038526 4.348485 5.070869 2.495487 3.820222 4.428380 5.309328 0.000000 7.670097 1.480238 2.693130 5.003093 6.245427 3.760230 5.374499 6.467059 7.492535 4.169516 5.587063 6.757395 7.728884 2.435223 0.000000 2.919210 4.086348 2.109806 2.188305 3.471830 2.788497 1.091281 4.681435 3.934702 4.184314 4.964285 2.168350 3.465175 2.695244 4.776957 0.000000 6.654231 6.066556 6.316888 3.486019 2.182322 3.951745 4.661994 1.096470 2.696661 3.437985 2.169054 4.861543 4.087192 5.444914 7.537376 5.624585 0.000000 4.948477 7.071783 6.475806 3.483933 2.185038 4.675229 3.939384 2.698112 1.095939 4.888165 4.089851 3.418093 2.159853 6.028148 8.419556 5.030632 2.444242 0.000000 7.476191 2.259377 3.924103 3.456914 3.926438 2.154232 4.696361 3.426187 5.360971 1.092423 2.182986 5.891219 6.205922 2.665587 3.651711 4.888279 4.339667 5.962803 0.000000 7.973826 4.702582 5.853209 3.968289 3.452873 3.452813 5.404175 2.168110 4.650904 2.181075 1.094569 6.170618 5.894165 4.676464 6.141576 6.042804 2.509241 4.790743 2.507539 0.000000 2.904337 7.685847 6.327849 3.972138 3.465323 5.423882 3.455498 4.658785 2.175819 6.206541 5.899017 2.190164 1.093421 6.374969 8.781949 4.352975 4.795635 2.512041 7.282066 6.820664 0.000000 8.723944 2.055354 3.761722 5.808197 6.937658 4.455509 6.336453 6.961246 8.257506 4.552078 5.915983 7.726947 8.616436 3.316262 1.099066 5.814641 7.988793 9.122541 3.800082 6.292999 9.688208 0.000000 7.524121 2.131334 2.677756 5.217000 6.517557 4.109700 5.414408 6.860033 7.687820 4.678256 6.079538 6.758604 7.809680 2.729137 1.103008 4.718683 7.937044 8.650873 4.269738 6.694366 8.830921 1.816933 0.000000 7.514565 2.131530 2.669931 5.212781 6.514854 4.107492 5.407181 6.859890 7.683916 4.679758 6.081320 6.751085 7.803687 2.725090 1.102976 4.709789 7.937288 8.647818 4.273815 6.697838 8.824492 1.817073 1.795921 0.000000 0.7554846 0.3728650 0.2500527 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5715 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.75D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1072.05998025644 -1072.06691075397 -0.006930497536 -1072.21947232913 -0.152561575152 -1071.71433253037 0.505139798760 -1072.26419430258 -0.549861772217 -1072.31199227775 -0.047797975172 -1072.31401299041 -0.002020712655 -1072.31410156279 -0.000088572384 -1072.31411779653 -0.000016233737 -1072.31412225906 -0.000004462533 -1072.31419666921 -0.000074410146 -1072.31419658732 0.000000081892 -1072.31419671567 -0.000000128347 -1072.31419686971 -0.000000154040 -1072.31419689375 -0.000000024040 -1072.31419689443 -0.000000000682 -1072.31419689450 -0.000000000072 -1072.31419689449 0.000000000009 -1072.31419689452 -0.000000000027 -1072.31419689 19 1.068883074666e+03 -4.541429201711e+03 1.390145990874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57743717e-01 1.22538318e+00 2.84333070e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017487308 -0.041389693 -0.006051999 0.004843723 0.016883950 0.005771126 -0.016385908 -0.066861469 -0.020038968 0.004635452 -0.010458967 -0.002045396 -0.010416117 0.012970208 0.000653833 -0.004709241 -0.015396197 -0.002406037 0.018715824 -0.004172833 0.001411732 -0.016735169 -0.001555191 -0.001326658 0.006679738 0.015100925 0.002225508 0.010078204 0.017615340 0.002992236 0.015977790 0.005141120 0.001718529 -0.002266148 0.027056814 0.003166955 -0.006831203 -0.010485055 -0.001810672 0.011620449 0.056048233 0.015484164 0.004005149 0.003004865 0.002215491 -0.003787673 0.004633477 -0.000000196 -0.002352799 0.002578343 0.000097537 -0.002390506 0.002664334 0.000145140 -0.002554590 -0.002614296 -0.000478161 0.000592472 0.003474943 0.000316148 -0.002765771 -0.000192939 -0.000238335 0.006111574 -0.003519729 0.000401763 0.003749261 -0.004713245 -0.003925551 0.001672797 -0.005812935 0.001721812 0.066861469 0.014211341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.32615801803 -1072.32616592815 -0.000007910121 -1072.32616595178 -0.000000023629 -1072.32616595612 -0.000000004346 -1072.32616596943 -0.000000013308 -1072.32616597075 -0.000000001315 -1072.32616597083 -0.000000000085 -1072.32616597081 0.000000000025 -1072.32616597 8 1.068042937732e+03 -4.508599119295e+03 1.374251488299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 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 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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 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 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 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 O 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 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 0.74383 1.22402 0.97465 1.01026 1.08839 0.92899 1.80014 1.78550 1.80187 0.22747 0.22865 0.22794 0.89073 0.70365 0.90593 0.90396 0.63605 0.97097 1.13239 0.85930 0.94962 0.89517 0.98302 1.17290 1.26070 0.17503 0.38976 0.47535 1.13252 0.85916 0.97278 0.86876 1.29836 1.05602 1.02448 0.44832 0.21850 0.38947 1.17436 0.81375 0.75161 0.49630 0.90623 0.91538 0.77294 -0.11637 -0.14206 0.20678 1.17434 0.81383 0.75491 0.44440 0.91709 0.91450 0.77829 -0.18226 -0.24142 0.20468 1.17431 0.81384 0.74818 0.48748 0.89754 0.90395 0.81055 -0.11025 -0.05510 0.23359 1.17433 0.81392 0.75003 0.57166 0.92193 0.94641 0.76110 -0.00926 0.16922 0.20900 1.17441 0.81398 0.75747 0.55815 0.93908 0.92455 0.73977 0.17769 0.11462 0.23531 1.17438 0.81400 0.75355 0.55760 0.91652 0.93575 0.76019 0.08007 0.18989 0.24344 1.17441 0.81397 0.75671 0.57423 0.96406 0.91178 0.72561 0.17246 0.02238 0.21848 1.17438 0.81413 0.75260 0.53296 0.91849 0.93607 0.76202 -0.02447 0.12841 0.24291 1.17451 0.81390 0.74792 0.67824 0.93575 0.77656 0.81648 -0.02743 -0.03195 0.24836 1.17438 0.81406 0.75277 0.53643 0.94331 0.90317 0.77108 0.15510 -0.02470 0.22762 1.17461 0.81377 0.80006 0.26821 0.82185 0.88660 0.73649 0.05320 0.08682 0.17265 1.17437 0.81431 0.75191 0.67071 0.80400 0.84363 0.98003 0.13103 0.12463 0.20515 0.50104 0.17002 0.51528 0.23783 0.51470 0.24079 0.51132 0.20717 0.51512 0.24915 0.51150 0.22923 0.51312 0.25496 0.50962 0.24689 0.50956 0.24678 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 Cl O O C C C C C C C C C C C C H H H H H H H H H -0.053000 -0.293248 -0.268361 0.221082 0.421636 0.095909 -0.308337 -0.435030 -0.425402 -0.334077 -0.237493 -0.132353 -0.253211 0.185730 -0.499775 0.328944 0.246890 0.244517 0.281509 0.235731 0.259273 0.231915 0.243492 0.243659 0.00000 5.43731505e-01 1.42022594e+00 2.13368041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3820 3.6099 0.5423 3.9032 -76.0374 -92.3461 -96.5731 -8.8039 1.4699 -0.1836 12.2815 -4.0272 -8.2543 -8.8039 1.4699 -0.1836 123.2680 131.4041 -8.2168 35.6889 29.4442 2.4279 34.6000 21.4949 5.3180 0.3631 -2866.6056 -1825.7000 -178.8848 -345.8878 -145.0350 -198.1496 -93.7828 -196.9480 -116.5451 -846.1710 -602.3905 -356.7104 -47.8712 -58.7284 -66.0313 0 -1072.326166 9.969E-9 2.189E-5 9.1309865,-2.994139,-6.1368475,-6.5454963,1.0928455,-0.1365256 C01 [X(C12H9Cl1O2)] 0.5437315 1.4202259 0.213368 @ 0.000019017 0.000037570 0.000005407 0.000073006 -0.000002373 0.000026851 0.000015503 -0.000016766 -0.000002547 -0.000009250 -0.000044070 -0.000004232 -0.000015765 0.000033376 0.000001065 0.000022576 -0.000029957 -0.000000875 0.000029943 0.000040421 0.000009898 0.000002458 -0.000016564 -0.000002968 0.000020697 -0.000001416 0.000001008 -0.000006323 0.000017592 -0.000001218 0.000008541 -0.000012823 0.000001173 -0.000045084 -0.000021504 -0.000009559 0.000016781 -0.000012143 -0.000000631 -0.000108607 0.000035057 -0.000015696 -0.000020506 0.000009615 -0.000013252 -0.000002969 -0.000006766 -0.000003824 0.000003553 0.000000619 0.000000255 -0.000005578 -0.000004141 -0.000002414 0.000002393 -0.000005570 0.000001627 -0.000001518 -0.000001388 -0.000000803 -0.000002122 0.000008211 -0.000000870 0.000002204 -0.000002687 0.000001009 -0.000001824 -0.000004656 0.000008591 0.000002876 0.000000364 0.000002006 211.58019999999993 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000230778 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19355.inp" -scrdir="/scratch/" chk=000230778-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000113 0.000036 0.012451 0.002777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.811939e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.9785391480 176 408 176 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 211.58019999999993 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991672 0.000000 4.978564 2.317462 0.000000 4.123582 3.765360 3.030649 0.000000 4.634966 4.886816 4.474704 1.454007 0.000000 5.326486 2.400614 2.468824 1.452824 2.492159 0.000000 2.779834 4.423330 2.873678 1.437082 2.481361 2.548248 0.000000 6.066129 5.004336 5.234756 2.500129 1.431276 2.855298 3.795420 0.000000 4.083527 6.202636 5.428766 2.496931 1.434555 3.807635 2.843468 2.485117 0.000000 6.574804 2.689839 3.686907 2.473676 2.834015 1.408183 3.813033 2.438326 4.268549 0.000000 6.895739 4.108881 4.927263 2.873846 2.456999 2.471026 4.309606 1.395875 3.764160 1.421924 0.000000 1.824526 5.807718 4.198619 2.442853 2.810603 3.798243 1.391012 4.241851 2.416801 4.914759 5.102797 0.000000 2.788656 6.603858 5.339867 2.879067 2.465748 4.330523 2.476686 3.766562 1.393827 5.137614 4.922252 1.424213 0.000000 5.590668 1.403718 1.258683 2.575091 3.881718 1.494408 3.038527 4.348485 5.070869 2.495487 3.820222 4.428381 5.309328 0.000000 7.670096 1.480238 2.693130 5.003093 6.245427 3.760230 5.374499 6.467059 7.492535 4.169516 5.587062 6.757395 7.728884 2.435223 0.000000 2.919210 4.086349 2.109806 2.188305 3.471829 2.788497 1.091281 4.681435 3.934703 4.184314 4.964285 2.168350 3.465175 2.695245 4.776957 0.000000 6.654231 6.066557 6.316889 3.486020 2.182323 3.951745 4.661994 1.096470 2.696661 3.437985 2.169055 4.861544 4.087193 5.444914 7.537376 5.624586 0.000000 4.948477 7.071783 6.475806 3.483932 2.185038 4.675229 3.939383 2.698111 1.095939 4.888164 4.089851 3.418092 2.159853 6.028148 8.419555 5.030632 2.444242 0.000000 7.476191 2.259378 3.924103 3.456914 3.926438 2.154232 4.696361 3.426187 5.360971 1.092423 2.182985 5.891219 6.205922 2.665587 3.651712 4.888279 4.339667 5.962802 0.000000 7.973826 4.702583 5.853209 3.968290 3.452873 3.452813 5.404175 2.168110 4.650904 2.181075 1.094569 6.170619 5.894166 4.676464 6.141576 6.042804 2.509241 4.790743 2.507538 0.000000 2.904337 7.685848 6.327849 3.972138 3.465324 5.423883 3.455498 4.658786 2.175820 6.206541 5.899017 2.190164 1.093421 6.374969 8.781950 4.352975 4.795636 2.512041 7.282067 6.820665 0.000000 8.723944 2.055354 3.761722 5.808197 6.937658 4.455509 6.336453 6.961246 8.257506 4.552078 5.915983 7.726947 8.616436 3.316261 1.099066 5.814641 7.988793 9.122541 3.800082 6.292999 9.688209 0.000000 7.524121 2.131333 2.677756 5.217000 6.517556 4.109700 5.414408 6.860033 7.687820 4.678256 6.079537 6.758603 7.809679 2.729137 1.103008 4.718682 7.937045 8.650872 4.269738 6.694366 8.830921 1.816934 0.000000 7.514565 2.131529 2.669931 5.212781 6.514853 4.107492 5.407181 6.859890 7.683916 4.679757 6.081319 6.751085 7.803686 2.725089 1.102975 4.709789 7.937288 8.647818 4.273815 6.697838 8.824492 1.817072 1.795920 0.000000 C12H9ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:15,11,8,10,9,13,7,5,12,6,4,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:24ClOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s2;s7;s8;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7554847 0.3728650 0.2500527 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= 6328 NPrTT= 32219 LenC2= 5715 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.75D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1072.08371337975 -1072.03914793232 0.044565447426 -1072.20391598414 -0.164768051819 -1072.22490002242 -0.020984038273 -1072.32043265660 -0.095532634179 -1072.32476580931 -0.004333152713 -1072.32580155615 -0.001035746844 -1072.32603520638 -0.000233650230 -1072.32605371393 -0.000018507545 -1072.32605488511 -0.000001171179 -1072.32616655954 -0.000111674437 -1072.32616670885 -0.000000149309 -1072.32616666219 0.000000046660 -1072.32616679319 -0.000000130999 -1072.32616680187 -0.000000008680 -1072.32616680218 -0.000000000313 -1072.32616680223 -0.000000000046 -1072.32616680225 -0.000000000018 -1072.32616680 18 1.068043077047e+03 -4.508599581909e+03 1.374251798911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 5.99D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.71D+02 2.48D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 9.69D-01 1.49D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 7.12D-04 2.79D-03. 62 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 2.04D-07 3.92D-05. 14 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.94D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 2.59D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.008 -11.916 181.343 -0.001 -0.006 59.736 434.754 -51.101 401.138 0.032 -0.032 88.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.100S Thu Jan 4 01:06:46 2018 -100.70223 -18.81016 -18.76436 -10.03544 -9.97208 -9.95354 -9.94207 -9.93997 -9.93553 -9.92875 -9.92760 -9.92650 -9.92591 -9.92347 -9.91560 -9.18125 -7.00697 -6.99341 -6.99286 -1.01164 -0.93232 -0.82103 -0.79219 -0.75034 -0.72577 -0.69135 -0.67453 -0.65128 -0.58985 -0.57401 -0.56124 -0.51819 -0.48069 -0.47254 -0.45822 -0.44099 -0.42725 -0.42044 -0.40922 -0.39812 -0.38951 -0.37763 -0.37649 -0.37290 -0.35558 -0.34886 -0.32507 -0.32390 -0.32081 -0.30578 -0.28249 -0.26777 -0.26761 -0.26107 -0.23232 -0.23057 -0.21132 -0.10646 -0.05886 -0.05255 -0.01405 0.00026 0.03915 0.04200 0.09113 0.09761 0.10620 0.11780 0.12311 0.13335 0.14943 0.15844 0.16089 0.17024 0.17079 0.18519 0.19875 0.20644 0.21374 0.22118 0.22279 0.24214 0.25144 0.25344 0.26871 0.27642 0.28365 0.29000 0.29542 0.30100 0.32397 0.32903 0.33302 0.33908 0.33935 0.34946 0.35817 0.36560 0.37966 0.38093 0.38440 0.39823 0.39936 0.40334 0.41402 0.41807 0.44453 0.44695 0.45448 0.46782 0.50173 0.50491 0.50831 0.52885 0.55441 0.56392 0.58298 0.60367 0.62348 0.62616 0.65053 0.67518 0.68655 0.69796 0.71038 0.73394 0.75242 0.77502 0.78687 0.80713 0.81858 0.83191 0.85279 0.87382 0.91466 0.93695 0.95459 0.96863 0.98180 1.00620 1.03703 1.04268 1.05311 1.07570 1.09474 1.12459 1.15238 1.17967 1.20365 1.20921 1.25114 1.31269 1.36336 1.41745 1.45088 1.68143 1.76306 5.87567 5.91067 5.91298 8.81764 22.23119 22.44989 22.50317 22.50791 22.55048 22.58817 22.60154 22.67312 22.68646 22.71904 22.75237 22.77744 41.50710 41.55904 217.72047 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 Cl O O C C C C C C C C C C C C H H H H H H H H H -0.052971 -0.293260 -0.268364 0.220956 0.421704 0.095994 -0.308279 -0.435023 -0.425441 -0.334022 -0.237473 -0.132380 -0.253292 0.185712 -0.499682 0.328908 0.246888 0.244509 0.281495 0.235730 0.259300 0.231879 0.243464 0.243647 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 Cl O O C C C C C C C C C C C C -0.052971 -0.293260 -0.268364 0.220956 0.421704 0.095994 0.020630 -0.188135 -0.180931 -0.052527 -0.001743 -0.132380 0.006009 0.185712 0.219308 0.00000 -8.39589648e-01 1.28566887e+00 -5.82892339e-04 2.18008335e+02 -1.19164371e+01 1.81342978e+02 -7.20598986e-04 -6.16432580e-03 5.97362923e+01 -5.1871 -0.0019 -0.0015 -0.0008 3.6041 3.6387 30.5505 69.7733 99.7226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5474 69.7668 99.7223 117.1418 121.6579 167.9407 197.7406 208.1478 283.2525 299.3167 329.1367 341.2249 392.2083 409.8225 473.7777 499.6568 519.8278 545.9313 612.1016 629.1730 651.7089 725.3529 739.7406 761.3404 795.4528 813.3530 826.7574 851.6523 914.2732 935.2058 947.6673 968.5116 1000.1415 1003.8927 1070.4390 1087.0514 1115.6524 1116.5520 1146.7597 1154.4523 1185.2091 1233.4202 1245.3915 1268.0821 1333.4902 1396.1486 1410.9980 1424.4114 1432.4327 1443.1759 1451.4916 1464.1817 1505.5894 1577.4400 1583.5198 1607.5970 1626.6058 3004.5776 3106.1118 3127.5304 3135.1377 3147.6552 3157.0486 3174.4605 3185.7281 3186.2988 6.0241 4.7752 1.3181 6.6264 2.8597 4.2024 4.1205 5.5627 5.3200 8.2432 6.5018 6.4420 7.2794 3.4527 5.2296 3.5721 3.7004 6.8417 7.8852 4.0713 6.8417 5.8121 5.7874 1.7798 1.5849 5.7402 6.2418 1.8627 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