Gaussian 09 GINC-KIMIK2078 CBGUSER 000295190 EM64L-G09RevD.01 16-Apr-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 187.56209999999993 0 1 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5127.inp" -scrdir="/scratch/" chk=000295190.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 000295190 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 13 13 13 11 12 5 12 16 12 13 21 6 7 8 9 10 14 11 15 17 18 19 11 20 22 23 24 1.7267 1.2187 1.4321 1.4229 1.0208 1.4194 1.4823 1.0166 1.4233 1.4065 1.3993 1.4951 1.3948 1.0982 1.3959 1.0906 1.1005 1.0995 1.0992 1.3942 1.0904 1.1095 1.1029 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 12 12 13 3 3 6 5 5 8 5 5 10 6 6 11 6 6 6 17 17 18 7 7 11 1 1 8 2 2 3 4 4 4 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 13 21 21 6 7 7 8 9 9 10 14 14 11 15 15 17 18 19 18 19 19 11 20 20 8 10 10 3 4 4 22 23 24 23 24 24 124.2701 115.6844 118.4776 116.7065 119.7319 114.1526 118.6129 121.1948 120.1585 118.8501 122.0221 119.1279 120.4262 120.2275 119.3441 119.8078 120.2281 119.9639 112.0498 111.7743 111.673 106.0834 106.2101 108.7282 118.8701 120.3044 120.8254 118.9066 119.2088 121.8845 124.0937 122.3671 113.4941 110.2797 108.7661 112.8869 107.7905 107.6126 109.3781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 5 5 16 16 13 13 21 21 12 12 12 21 21 21 3 3 7 7 3 3 6 6 5 5 9 9 5 5 5 8 8 8 5 5 14 14 6 6 15 15 7 7 20 20 3 3 3 3 3 3 3 3 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 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 7 6 7 2 4 2 4 2 3 2 3 22 23 24 22 23 24 8 9 8 9 10 14 10 14 11 15 11 15 17 18 19 17 18 19 11 20 11 20 1 10 1 10 1 8 1 8 164.8731 -17.2389 -0.5808 177.3071 4.7029 -172.8999 169.7812 -7.8216 12.7052 -169.6451 157.2727 -25.0776 -30.6395 -148.6454 89.7667 -177.1542 64.8398 -56.7481 177.2811 -2.727 -0.6294 179.3625 -177.4511 3.0993 0.4045 -179.045 0.3954 -179.7839 -179.5968 0.2239 -176.4453 -57.5209 64.5379 3.5466 122.4709 -115.4702 0.0585 -179.9117 179.5129 -0.4573 179.9671 0.0671 0.1459 -179.7541 179.8012 -0.299 -0.2287 179.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 5460 NPrTT= 27333 LenC2= 4935 LenP2D= 16609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.88D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00398 0.00613 0.00955 0.01045 0.01284 0.01428 0.01494 0.01724 0.01877 0.02050 0.02102 0.02120 0.02152 0.02154 0.02163 0.05432 0.07046 0.07092 0.07256 0.07556 0.15583 0.15836 0.15949 0.15989 0.15999 0.16000 0.16016 0.16025 0.16127 0.16233 0.16352 0.21605 0.22381 0.22806 0.23825 0.24524 0.25000 0.25047 0.25235 0.25941 0.29840 0.32729 0.33175 0.33388 0.33526 0.33637 0.33667 0.33721 0.34031 0.34758 0.34797 0.35099 0.36543 0.40285 0.41599 0.42017 0.43751 0.44142 0.45045 0.45107 0.45938 0.46495 0.51432 0.52523 0.89040 RFO step: Lambda=-2.45556150D-08. 1 2 3 0.00114251 0.00000101 0.00000000 0.00000098 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45613 2.39532 2.68601 2.66330 1.92914 2.64012 2.77019 1.92814 2.70782 2.68398 2.67128 2.87264 2.66536 2.06219 2.65856 2.06817 2.08246 2.09635 2.09633 2.65497 2.06668 2.08184 2.09016 2.09031 2.23216 2.00888 2.04214 2.11281 2.10526 2.06511 2.04795 2.13873 2.09650 2.07388 2.11634 2.09296 2.09897 2.07812 2.10610 2.09693 2.08977 2.09649 1.93303 1.95681 1.95657 1.86458 1.86451 1.88343 2.08008 2.09685 2.10625 2.07688 2.08630 2.12001 2.17134 2.13763 1.97421 1.87301 1.94561 1.94623 1.89748 1.89714 1.90304 -3.14049 0.00085 0.00113 -3.14072 0.00000 -3.14144 3.14157 0.00013 0.00154 -3.14020 3.13992 -0.00182 -0.00689 -2.08275 2.06891 3.13784 1.06198 -1.06953 -3.14149 0.00050 0.00035 -3.14084 -3.14158 -0.00031 -0.00025 3.14102 -0.00020 3.14157 3.14099 -0.00042 3.13964 -1.06263 1.05898 -0.00154 2.07937 -2.08221 0.00000 -3.14151 -3.14127 0.00041 3.14145 -0.00004 -0.00033 3.14137 -3.14135 0.00015 0.00016 -3.14153 0.00000 -0.00007 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00007 0.00010 0.00006 -0.00001 0.00011 0.00012 0.00002 0.00000 -0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00009 0.00001 -0.00009 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00008 0.00000 -0.00004 0.00004 0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00009 -0.00002 0.00000 0.00003 -0.00124 -0.00143 -0.00129 -0.00148 -0.00092 -0.00095 -0.00087 -0.00090 -0.00082 -0.00079 0.00011 0.00014 0.00046 0.00044 0.00041 -0.00045 -0.00047 -0.00050 -0.00041 -0.00038 -0.00022 -0.00019 0.00036 0.00057 0.00016 0.00037 0.00010 0.00003 0.00008 0.00000 0.00106 0.00110 0.00114 0.00109 0.00113 0.00117 0.00001 -0.00004 -0.00020 -0.00025 0.00002 0.00007 0.00010 0.00015 -0.00008 -0.00013 -0.00003 -0.00008 -0.00009 -0.00004 -0.00007 0.00000 0.00000 -0.00007 -0.00012 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00002 0.00006 -0.00006 0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00003 0.00004 0.00004 -0.00009 0.00002 0.00000 -0.00002 -0.00021 0.00007 0.00004 0.00003 0.00005 0.00002 0.00006 0.00019 -0.00014 -0.00001 -0.00013 -0.00015 0.00007 0.00005 -0.00021 -0.00019 0.00077 0.00079 0.00106 0.00111 0.00102 0.00010 0.00016 0.00006 0.00006 0.00012 -0.00006 0.00000 -0.00006 0.00004 0.00007 0.00017 0.00000 0.00001 -0.00005 -0.00005 0.00056 0.00054 0.00051 0.00062 0.00060 0.00057 -0.00002 0.00005 -0.00012 -0.00004 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00004 -0.00008 -0.00012 0.00010 -0.00011 0.00003 0.00006 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00007 0.00006 0.00003 0.00006 -0.00009 -0.00004 -0.00001 0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00020 0.00014 -0.00006 0.00001 0.00005 0.00005 -0.00119 -0.00125 -0.00143 -0.00149 -0.00105 -0.00110 -0.00081 -0.00085 -0.00102 -0.00098 0.00089 0.00093 0.00152 0.00155 0.00143 -0.00035 -0.00031 -0.00044 -0.00034 -0.00026 -0.00028 -0.00020 0.00030 0.00061 0.00024 0.00054 0.00011 0.00003 0.00002 -0.00005 0.00162 0.00164 0.00165 0.00171 0.00173 0.00174 -0.00001 0.00002 -0.00032 -0.00029 0.00003 0.00012 0.00010 0.00019 -0.00008 -0.00017 -0.00011 -0.00020 3.45623 2.39520 2.68604 2.66336 1.92912 2.64017 2.77020 1.92813 2.70780 2.68398 2.67132 2.87263 2.66539 2.06218 2.65859 2.06818 2.08247 2.09634 2.09638 2.65500 2.06668 2.08182 2.09019 2.09029 2.23218 2.00881 2.04220 2.11285 2.10531 2.06503 2.04792 2.13873 2.09654 2.07384 2.11637 2.09297 2.09895 2.07812 2.10611 2.09696 2.08976 2.09647 1.93302 1.95682 1.95663 1.86460 1.86447 1.88339 2.08009 2.09686 2.10623 2.07689 2.08631 2.11999 2.17136 2.13762 1.97421 1.87280 1.94575 1.94617 1.89749 1.89720 1.90309 3.14151 -0.00040 -0.00030 3.14098 -0.00105 3.14065 3.14076 -0.00072 0.00052 -3.14117 3.14081 -0.00089 -0.00537 -2.08120 2.07034 3.13750 1.06167 -1.06997 3.14135 0.00025 0.00007 -3.14104 -3.14128 0.00030 -0.00002 3.14156 -0.00010 -3.14158 3.14101 -0.00047 3.14127 -1.06098 1.06062 0.00017 2.08110 -2.08047 -0.00001 -3.14149 -3.14159 0.00012 3.14148 0.00007 -0.00022 3.14156 -3.14142 -0.00002 0.00005 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.005260 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.186152e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 13 13 13 11 12 5 12 16 12 13 21 6 7 8 9 10 14 11 15 17 18 19 11 20 22 23 24 1.8289 1.2675 1.4214 1.4094 1.0209 1.3971 1.4659 1.0203 1.4329 1.4203 1.4136 1.5201 1.4104 1.0913 1.4068 1.0944 1.102 1.1093 1.1093 1.4049 1.0936 1.1017 1.1061 1.1061 -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 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 5 5 12 12 12 13 3 3 6 5 5 8 5 5 10 6 6 11 6 6 6 17 17 18 7 7 11 1 1 8 2 2 3 4 4 4 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 16 16 13 21 21 6 7 7 8 9 9 10 14 14 11 15 15 17 18 19 18 19 19 11 20 20 8 10 10 3 4 4 22 23 24 23 24 24 127.8935 115.1004 117.0061 121.0552 120.6224 118.3222 117.339 122.5404 120.1205 118.8245 121.2576 119.9179 120.262 119.0675 120.6705 120.1451 119.7347 120.1201 110.7545 112.1169 112.1033 106.8328 106.8287 107.9125 119.18 120.1405 120.6794 118.9962 119.536 121.4678 124.4087 122.4772 113.1141 107.3154 111.4753 111.5108 108.7175 108.6983 109.0364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 16 16 5 5 16 16 13 13 21 21 12 12 12 21 21 21 3 3 7 7 3 3 6 6 5 5 9 9 5 5 5 8 8 8 5 5 14 14 6 6 15 15 7 7 20 3 3 3 3 3 3 3 3 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 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 7 6 7 2 4 2 4 2 3 2 3 22 23 24 22 23 24 8 9 8 9 10 14 10 14 11 15 11 15 17 18 19 17 18 19 11 20 11 20 1 10 1 10 1 8 1 180.0631 0.0485 0.0647 180.0501 0.0003 180.009 179.9986 0.0074 0.0884 -179.9201 179.9041 -0.1044 -0.395 -119.333 118.5401 179.7852 60.8472 -61.2797 180.0058 0.0289 0.0201 -179.9568 -179.9994 -0.0178 -0.0144 179.9672 -0.0117 -180.0013 179.9655 -0.024 179.8883 -60.8842 60.6748 -0.0884 119.1392 -119.3018 0.0001 -179.995 -179.9812 0.0236 179.9918 -0.0026 -0.0187 179.987 -179.9858 0.0085 0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.56209999999993 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.744085 0.000000 5.937997 2.335396 0.000000 8.194597 2.313410 2.376875 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74380 1.22406 0.97420 1.01010 1.08483 0.92450 1.78484 1.80196 1.80240 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0.91090 0.95398 0.11656 0.18576 0.21601 0.50147 0.19271 0.51546 0.22850 0.49847 0.19064 0.51126 0.23851 0.51076 0.25683 0.51139 0.25894 0.51397 0.23252 0.50209 0.21509 0.50132 0.22104 0.51280 0.25909 0.51373 0.26148 -3.5965 -4.4493 -1.1841 5.8424 -79.1040 -76.2685 -87.0595 3.7404 3.9639 0.2758 1.7067 4.5422 -6.2488 3.7404 3.9639 0.2758 -179.6750 -16.1548 -5.2589 -16.3817 -31.0786 -12.8486 -27.9888 -1.8620 -4.7909 -4.0039 -3961.9434 -808.3020 -109.6231 -120.1561 40.7393 -68.8741 -4.1743 11.5368 -3.6276 -807.5061 -729.5249 -164.2625 9.5151 11.5286 -32.6349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.004868 0.000000 6.060494 2.368958 0.000000 8.328361 2.336737 2.341812 0.000000 4.640088 2.999604 1.421374 3.715551 0.000000 4.121145 4.411260 2.438091 4.750853 1.432915 0.000000 4.114955 2.892315 2.491854 4.423928 1.420300 2.472464 0.000000 2.796184 5.380995 3.729979 6.071139 2.450428 1.413580 2.827196 0.000000 5.328359 5.199769 2.874703 4.831170 2.573823 1.520136 3.873195 2.540181 0.000000 2.802170 4.241966 3.771497 5.823942 2.454735 2.850248 1.410448 2.452895 4.370308 0.000000 1.828904 5.301136 4.231835 6.504954 2.811206 2.444350 2.428070 1.406850 3.834883 1.404947 0.000000 7.045421 1.267546 1.409359 1.397093 2.543098 3.789720 3.052156 4.985817 4.265724 4.460397 5.240885 0.000000 9.531786 2.840067 3.720003 1.465924 5.014874 6.156162 5.484132 7.431906 6.297018 6.892125 7.732641 2.492752 0.000000 4.981638 2.152877 2.726009 4.128135 2.171208 3.454971 1.091266 3.918375 4.742838 2.179562 3.423734 2.739284 4.949118 0.000000 2.916655 6.423907 4.610181 6.924837 3.445732 2.175001 3.921565 1.094430 2.739310 3.440078 2.173083 5.936387 8.329862 5.012776 0.000000 6.531169 3.244555 1.020855 2.450290 2.072079 2.536543 3.370158 3.944445 2.380916 4.526563 4.733717 2.082084 3.916107 3.728980 4.643902 0.000000 5.223912 6.257251 3.961388 5.922947 3.483014 2.170816 4.643213 2.622916 1.101990 4.863559 4.027500 5.360156 7.388708 5.605781 2.356399 3.474765 0.000000 6.019006 5.189615 2.885698 4.548782 2.919079 2.193457 4.256070 3.281485 1.109338 4.900907 4.494888 4.166461 5.987400 5.012317 3.507435 2.234723 1.775675 0.000000 6.019894 5.186083 2.883152 4.545599 2.917488 2.193279 4.254528 3.282280 1.109328 4.900142 4.495102 4.163144 5.983393 5.010165 3.509120 2.232882 1.775620 1.793942 0.000000 2.937522 4.668266 4.662897 6.529954 3.446363 3.943876 2.175886 3.443483 5.463906 1.093639 2.176666 5.135663 7.454571 2.516253 4.341391 5.497536 5.934892 5.975574 5.974723 0.000000 8.552431 3.246368 2.505238 1.020328 3.922921 4.692803 4.891958 6.084885 4.450126 6.241273 6.726375 2.108357 2.146912 4.795536 6.820294 2.177149 5.496630 4.075238 4.071952 7.057937 0.000000 9.309515 2.332143 3.910690 2.079401 5.018927 6.307639 5.196388 7.469073 6.699191 6.567794 7.566945 2.518718 1.101660 4.477691 8.445125 4.363389 7.801135 6.472836 6.470266 6.986196 2.998491 0.000000 10.185281 3.598747 4.356254 2.135298 5.666789 6.746115 6.181082 8.040737 6.785852 7.578412 8.387292 3.227230 1.106062 5.666298 8.906339 4.446754 7.856545 6.307984 6.554406 8.148456 2.551690 1.794177 0.000000 10.178968 3.591760 4.353187 2.135797 5.662252 6.742378 6.174813 8.036126 6.783910 7.571721 8.381384 3.223052 1.106142 5.659256 8.902204 4.446034 7.854223 6.558204 6.302105 8.141021 2.554656 1.794026 1.801397 0.000000 1.7948222 0.2923519 0.2522193 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= 155 155 155 155 155 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 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= 5460 NPrTT= 27333 LenC2= 4921 LenP2D= 16520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -993.285319554237 -993.229771719850 0.055547834387 -993.477063042770 -0.247291322921 -993.463286445467 0.013776597303 -993.556635389158 -0.093348943690 -993.581001231020 -0.024365841863 -993.581554293492 -0.000553062471 -993.581746346713 -0.000192053221 -993.581758505362 -0.000012158649 -993.581769720979 -0.000011215618 -993.581769666046 0.000000054934 -993.581769962062 -0.000000296016 -993.581770062698 -0.000000100636 -993.581770075858 -0.000000013160 -993.581770076706 -0.000000000849 -993.581770076742 -0.000000000035 -993.581770076753 -0.000000000011 -993.581770076752 0.000000000001 -993.581770077 18 9.901997956642e+02 -4.014384869549e+03 1.191902359000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41498481e+00 -1.75047716e+00 -4.65871051e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045894465 0.012938554 0.001215545 0.001274967 0.061739471 0.011038787 0.000672545 0.003866192 0.005555409 0.000217807 0.016707494 -0.005988929 -0.012071304 -0.006230811 -0.003747464 -0.001097783 0.001177402 0.000171017 -0.009490670 0.014368717 -0.001839889 0.001065665 -0.001124729 0.000301620 -0.000782003 -0.009709913 0.000624528 0.000100965 0.003930082 0.000496369 -0.020961848 -0.005560374 -0.000620547 -0.004781809 -0.068182463 -0.009132671 -0.000917792 -0.001114813 0.010433614 0.003750034 -0.005471428 0.000300753 0.001534668 -0.001987988 0.000230864 -0.002085005 0.000373670 -0.000011985 0.002057193 0.000919934 -0.000156785 -0.005052290 -0.002090069 0.003319165 -0.004508376 -0.003168415 -0.004371016 0.000988139 0.002056373 -0.000100271 0.003400971 -0.007047209 -0.000102114 0.003156697 -0.006438596 -0.002668615 -0.001751217 -0.000148456 -0.000685803 -0.000614017 0.000197377 -0.004261580 0.068182463 0.013344093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.594782087145 -993.594815813086 -0.000033725941 -993.594815889228 -0.000000076142 -993.594815904172 -0.000000014944 -993.594815935853 -0.000000031680 -993.594815937674 -0.000000001821 -993.594815937665 0.000000000009 -993.594815937696 -0.000000000031 -993.594815937705 -0.000000000009 -993.594815938 9 9.896830416458e+02 -3.992660426226e+03 1.181295787027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -100.693150 -18.735315 -14.045945 -14.034444 -10.036259 -9.959041 -9.956015 -9.931865 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0.778932 0.786175 0.811452 0.817262 0.840757 0.878629 0.891749 0.912797 0.925763 0.946012 0.986303 1.005595 1.025470 1.045924 1.060960 1.063923 1.078951 1.090845 1.102731 1.124984 1.172848 1.206285 1.264153 1.311611 1.338148 1.361010 1.412408 1.466994 1.707344 5.885042 5.917174 5.919558 8.820095 22.279174 22.388426 22.526096 22.542175 22.582678 22.617284 22.653919 22.702644 22.782115 31.453299 31.506375 41.548504 217.722200 137.016908 29.117751 22.045041 22.046878 15.960293 15.956503 15.956406 15.958293 15.955579 15.954048 15.956103 15.954715 15.954183 21.398093 20.479184 20.497536 20.497419 2.327385 2.170035 1.962310 1.934138 2.246280 1.599400 1.861103 1.603167 1.686700 1.635115 1.532194 1.704241 1.508818 1.325946 1.504757 1.448331 1.134048 1.724211 0.941687 1.424640 1.345965 1.195752 1.703721 1.276556 1.685845 1.174501 1.819645 1.448823 1.631590 2.380773 1.985016 1.196712 1.914421 2.396543 1.706218 1.464730 1.694432 2.647679 2.210976 1.288485 1.281269 1.631503 1.807108 1.189132 1.250713 1.453988 1.074537 1.079539 1.390188 1.307145 1.009421 1.536314 0.990435 1.488544 1.610987 1.341085 1.576329 1.338801 1.184358 1.831185 1.597056 1.272603 1.434607 1.687654 1.787530 1.296190 1.441951 2.214238 2.129851 2.145412 1.346851 2.052345 2.182475 2.071976 1.435490 1.872133 1.569861 2.037423 1.977982 2.531604 1.605329 2.495114 1.713793 2.835161 2.431513 2.571161 1.904007 2.548549 2.099395 2.949251 2.089815 2.570037 2.343204 3.228696 3.220413 2.540173 2.451739 2.676583 2.906937 2.938708 2.687564 2.843927 3.074197 2.782065 2.866629 2.784726 2.875520 3.048559 2.944751 2.924067 2.534656 2.542993 2.918420 2.653285 2.803382 2.686150 3.130479 2.912689 3.009950 2.710689 3.073171 3.083462 3.189729 3.318006 3.737766 4.954819 16.519767 16.516194 16.580039 34.861843 57.409385 57.394659 57.410607 57.392681 57.406218 57.394692 57.396791 57.395701 57.383596 80.072531 80.072933 105.846463 561.923673 9.896830416458D+02 PT1454.900S 2018-04-16T16:56:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N N C C C C C C C C C H H H H H H H H H H H -0.029285 -0.257839 -0.510725 -0.414140 0.295131 0.343748 -0.300581 -0.387213 -0.856093 -0.250034 -0.156690 0.290532 -0.618745 0.305823 0.256043 0.310888 0.250228 0.232410 0.229672 0.253505 0.282826 0.277641 0.228111 0.224789 0.00000 -9.95904 -9.95602 -9.93186 -9.92877 -9.91530 -9.91527 -9.91180 -9.90300 -9.17217 -6.99786 -6.98418 -6.98398 -0.96595 -0.87339 -0.84556 -0.79899 -0.75457 -0.70983 -0.67812 -0.64593 -0.62968 -0.57764 -0.55026 -0.53313 -0.51543 -0.49032 -0.43427 -0.42119 -0.41473 -0.41400 -0.39699 -0.39116 -0.37870 -0.36999 -0.36634 -0.36403 -0.34719 -0.33751 -0.32729 -0.31602 -0.29779 -0.26027 -0.25306 -0.22870 -0.22089 -0.21895 -0.18826 -0.04164 -0.04081 -0.00672 0.01259 0.01689 0.06768 0.08848 0.09918 0.10374 0.11241 0.11494 0.13580 0.14081 0.14585 0.15986 0.16096 0.17005 0.17275 0.17983 0.18485 0.22460 0.22556 0.23407 0.24284 0.24974 0.25722 0.28184 0.28874 0.29557 0.30466 0.31287 0.32032 0.33852 0.34721 0.35994 0.36277 0.36876 0.37836 0.38074 0.38352 0.39752 0.40370 0.41604 0.42093 0.44657 0.45767 0.49422 0.50482 0.50691 0.51127 0.52017 0.53393 0.56718 0.60781 0.61513 0.61703 0.62795 0.63679 0.65505 0.69833 0.73628 0.74553 0.77893 0.78618 0.81145 0.81726 0.84076 0.87863 0.89175 0.91280 0.92576 0.94601 0.98630 1.00559 1.02547 1.04592 1.06096 1.06392 1.07895 1.09084 1.10273 1.12498 1.17285 1.20628 1.26415 1.31161 1.33815 1.36101 1.41241 1.46699 1.70734 5.88504 5.91717 5.91956 8.82010 22.27917 22.38843 22.52610 22.54218 22.58268 22.61728 22.65392 22.70264 22.78212 31.45330 31.50638 41.54850 217.72220 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 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 -100.69315 -18.73531 -14.04595 -14.03444 -10.03626 -9.95904 -9.95602 -9.93186 -9.92877 -9.91530 -9.91527 -9.91180 -9.90300 -9.17217 -6.99786 -6.98418 -6.98398 -0.96595 -0.87339 -0.84556 -0.79899 -0.75457 -0.70983 -0.67812 -0.64593 -0.62968 -0.57764 -0.55026 -0.53313 -0.51543 -0.49032 -0.43427 -0.42119 -0.41473 -0.41400 -0.39699 -0.39116 -0.37870 -0.36999 -0.36634 -0.36403 -0.34719 -0.33751 -0.32729 -0.31602 -0.29779 -0.26027 -0.25306 -0.22870 -0.22089 -0.21895 -0.18826 -0.04164 -0.04081 -0.00672 0.01259 0.01689 0.06768 0.08848 0.09918 0.10374 0.11241 0.11494 0.13580 0.14081 0.14585 0.15986 0.16096 0.17005 0.17275 0.17983 0.18485 0.22460 0.22556 0.23407 0.24284 0.24974 0.25722 0.28184 0.28874 0.29557 0.30466 0.31287 0.32032 0.33852 0.34721 0.35994 0.36277 0.36876 0.37836 0.38074 0.38352 0.39752 0.40370 0.41604 0.42093 0.44657 0.45767 0.49422 0.50482 0.50691 0.51127 0.52017 0.53393 0.56718 0.60781 0.61513 0.61703 0.62795 0.63679 0.65505 0.69833 0.73628 0.74553 0.77893 0.78618 0.81145 0.81726 0.84076 0.87863 0.89175 0.91280 0.92576 0.94601 0.98630 1.00559 1.02547 1.04592 1.06096 1.06392 1.07895 1.09084 1.10273 1.12498 1.17285 1.20628 1.26415 1.31161 1.33815 1.36101 1.41241 1.46699 1.70734 5.88504 5.91717 5.91956 8.82010 22.27917 22.38843 22.52610 22.54218 22.58268 22.61728 22.65392 22.70264 22.78212 31.45330 31.50638 41.54850 217.72220 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00131 0.00000 -0.00001 0.00001 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74383 1.22403 0.97452 1.01046 1.08615 0.92868 1.78304 1.80202 1.80257 0.22889 0.22743 0.22798 0.67184 0.91333 0.91394 0.59662 0.95274 0.98804 1.13250 0.85923 0.97022 0.85740 1.29770 1.01188 1.07917 0.45442 0.22302 0.41330 1.15908 0.83121 0.81625 0.74679 0.96072 0.97771 1.19584 0.14321 0.16058 0.50341 1.15910 0.83130 0.81673 0.70418 0.94291 0.96066 1.21691 0.11933 0.15871 0.51567 1.17438 0.81401 0.76142 0.35332 0.80888 0.94668 0.81764 -0.07164 -0.11746 0.19977 1.17435 0.81401 0.75045 0.39045 0.90923 0.88223 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-0.232557 -0.109021 0.304701 -0.602798 0.313136 0.254496 0.309257 0.251044 0.228064 0.227930 0.253245 0.290401 0.282726 0.224864 0.224993 0.00000 -1.58408667e+00 -2.05615559e+00 -5.36050832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0263 -5.2262 -0.1363 6.5987 -81.2864 -76.5563 -87.5922 6.2233 0.1394 0.2369 0.5252 5.2553 -5.7806 6.2233 0.1394 0.2369 -201.2822 -22.0081 -2.8232 -17.1626 -40.6520 -2.2844 -31.0762 -3.3916 -1.0172 0.1638 -4178.4763 -806.9933 -104.9245 -109.1672 -13.8863 -65.4994 -7.3400 -14.0725 -9.2053 -837.0528 -760.1435 -165.3936 -2.2360 -3.7333 -32.2507 0 -993.5948159 3.591E-9 1.775E-5 0.3904932,3.9072111,-4.2977043,4.6268628,0.1036259,0.1761546 C01 [X(C9H11Cl1N2O1)] -1.5840867 -2.0561556 -0.0536051 @ -0.000001537 0.000007897 -0.000005974 -0.000005697 -0.000070882 0.000006171 0.000008303 -0.000018325 0.000004106 -0.000004790 0.000005999 -0.000040452 0.000008106 0.000002219 -0.000002632 -0.000009427 -0.000013605 0.000010512 -0.000019775 0.000008768 -0.000011789 -0.000017411 0.000006698 -0.000008723 0.000010227 0.000010363 0.000010038 -0.000022732 0.000001396 -0.000006989 0.000053698 0.000014510 -0.000003844 0.000004960 0.000085956 0.000002130 -0.000019757 -0.000015981 0.000011599 0.000001429 -0.000001696 0.000002238 0.000006486 0.000001952 0.000002652 0.000010033 0.000004381 0.000006338 0.000006257 0.000001728 0.000012684 -0.000005514 0.000000440 0.000004221 0.000000791 -0.000008996 -0.000006698 -0.000001232 0.000007957 -0.000006256 -0.000004953 -0.000001170 0.000017183 0.000011679 -0.000018208 -0.000003140 -0.000008748 -0.000002810 0.000005898 -0.000000396 -0.000008592 0.000000728 187.56209999999993 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295190 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56209999999993 0 1 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5771.inp" -scrdir="/scratch/" chk=000295190-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 000295190 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000172 0.000044 0.009929 0.003047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.706223e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.0867403850 160 368 160 52 52 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 0 187.56209999999993 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.004869 0.000000 6.060494 2.368959 0.000000 8.328361 2.336738 2.341812 0.000000 4.640088 2.999605 1.421375 3.715552 0.000000 4.121144 4.411261 2.438091 4.750854 1.432915 0.000000 4.114955 2.892315 2.491854 4.423928 1.420300 2.472464 0.000000 2.796184 5.380995 3.729979 6.071139 2.450428 1.413580 2.827196 0.000000 5.328359 5.199769 2.874703 4.831170 2.573823 1.520136 3.873196 2.540181 0.000000 2.802170 4.241966 3.771497 5.823942 2.454735 2.850248 1.410448 2.452895 4.370308 0.000000 1.828904 5.301136 4.231835 6.504954 2.811206 2.444350 2.428070 1.406850 3.834884 1.404947 0.000000 7.045421 1.267547 1.409359 1.397094 2.543098 3.789720 3.052156 4.985817 4.265724 4.460397 5.240885 0.000000 9.531786 2.840067 3.720004 1.465924 5.014875 6.156163 5.484132 7.431906 6.297018 6.892125 7.732642 2.492752 0.000000 4.981637 2.152878 2.726010 4.128136 2.171208 3.454971 1.091266 3.918375 4.742838 2.179561 3.423734 2.739284 4.949118 0.000000 2.916654 6.423907 4.610181 6.924837 3.445732 2.175000 3.921565 1.094430 2.739310 3.440078 2.173083 5.936387 8.329862 5.012776 0.000000 6.531169 3.244555 1.020856 2.450291 2.072079 2.536543 3.370158 3.944445 2.380916 4.526563 4.733717 2.082084 3.916107 3.728980 4.643902 0.000000 5.223911 6.257252 3.961388 5.922948 3.483014 2.170815 4.643213 2.622915 1.101990 4.863558 4.027499 5.360156 7.388708 5.605781 2.356398 3.474764 0.000000 6.019006 5.189615 2.885698 4.548782 2.919079 2.193457 4.256070 3.281485 1.109337 4.900906 4.494888 4.166460 5.987399 5.012317 3.507435 2.234723 1.775675 0.000000 6.019894 5.186083 2.883152 4.545600 2.917488 2.193279 4.254527 3.282280 1.109328 4.900142 4.495102 4.163144 5.983393 5.010165 3.509119 2.232882 1.775621 1.793941 0.000000 2.937522 4.668267 4.662897 6.529954 3.446364 3.943876 2.175886 3.443483 5.463907 1.093639 2.176666 5.135664 7.454572 2.516253 4.341391 5.497536 5.934892 5.975574 5.974723 0.000000 8.552431 3.246369 2.505238 1.020329 3.922921 4.692803 4.891958 6.084885 4.450125 6.241273 6.726375 2.108357 2.146913 4.795536 6.820294 2.177149 5.496630 4.075238 4.071952 7.057938 0.000000 9.309515 2.332142 3.910690 2.079401 5.018927 6.307640 5.196388 7.469073 6.699191 6.567794 7.566945 2.518718 1.101660 4.477692 8.445125 4.363389 7.801135 6.472836 6.470266 6.986196 2.998492 0.000000 10.185281 3.598747 4.356254 2.135298 5.666789 6.746115 6.181081 8.040737 6.785852 7.578412 8.387292 3.227230 1.106062 5.666298 8.906339 4.446754 7.856545 6.307984 6.554406 8.148456 2.551690 1.794176 0.000000 10.178969 3.591761 4.353187 2.135796 5.662253 6.742379 6.174814 8.036126 6.783910 7.571721 8.381384 3.223052 1.106142 5.659257 8.902205 4.446035 7.854224 6.558203 6.302105 8.141022 2.554656 1.794027 1.801398 0.000000 C9H11ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:9,13,10,7,8,6,11,5,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:24ClO1NNC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s7;s1s8s10;s2s3s4;s4;s7;s8;s3;s9;s9;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7948220 0.2923519 0.2522193 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= 5460 NPrTT= 27333 LenC2= 4921 LenP2D= 16520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -993.305668184368 -993.184200543001 0.121467641367 -993.481648985756 -0.297448442755 -993.496102170856 -0.014453185100 -993.579818093193 -0.083715922337 -993.593621948141 -0.013803854948 -993.594581384504 -0.000959436363 -993.594703138288 -0.000121753785 -993.594715775277 -0.000012636988 -993.594756501767 -0.000040726490 -993.594755900154 0.000000601613 -993.594756731957 -0.000000831802 -993.594756732094 -0.000000000137 -993.594756760884 -0.000000028791 -993.594756762024 -0.000000001139 -993.594756762061 -0.000000000037 -993.594756762069 -0.000000000008 -993.594756762065 0.000000000004 -993.594756762 18 9.896831953462e+02 -3.992660517964e+03 1.181295825471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 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= 7.49D-15 1.33D-09 XBig12= 3.81D+02 1.33D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 8.17D+01 2.45D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.63D-01 1.26D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 5.26D-04 2.63D-03. 50 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 5.48D-08 2.96D-05. 10 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 4.28D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.17D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.156 -6.955 125.112 -0.002 -0.010 59.072 339.580 -17.198 255.277 0.028 -0.040 88.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.500S 2018-04-16T16:59:44.000+02:00 -100.69316 -18.73531 -14.04595 -14.03445 -10.03626 -9.95903 -9.95601 -9.93186 -9.92876 -9.91529 -9.91527 -9.91179 -9.90299 -9.17218 -6.99787 -6.98419 -6.98399 -0.96595 -0.87339 -0.84556 -0.79899 -0.75457 -0.70983 -0.67811 -0.64593 -0.62968 -0.57764 -0.55026 -0.53313 -0.51543 -0.49031 -0.43426 -0.42119 -0.41473 -0.41400 -0.39699 -0.39116 -0.37870 -0.36998 -0.36634 -0.36403 -0.34719 -0.33750 -0.32729 -0.31601 -0.29779 -0.26027 -0.25306 -0.22870 -0.22089 -0.21895 -0.18826 -0.04164 -0.04081 -0.00672 0.01259 0.01689 0.06768 0.08848 0.09918 0.10375 0.11243 0.11494 0.13581 0.14082 0.14585 0.15986 0.16097 0.17006 0.17276 0.17984 0.18485 0.22461 0.22559 0.23409 0.24284 0.24974 0.25723 0.28191 0.28876 0.29559 0.30467 0.31290 0.32034 0.33851 0.34722 0.35994 0.36277 0.36878 0.37837 0.38075 0.38351 0.39764 0.40371 0.41607 0.42100 0.44657 0.45768 0.49422 0.50481 0.50691 0.51127 0.52018 0.53394 0.56719 0.60780 0.61513 0.61702 0.62795 0.63676 0.65504 0.69830 0.73628 0.74551 0.77892 0.78615 0.81144 0.81726 0.84076 0.87863 0.89173 0.91279 0.92575 0.94601 0.98631 1.00561 1.02545 1.04593 1.06097 1.06392 1.07895 1.09084 1.10274 1.12497 1.17283 1.20630 1.26416 1.31162 1.33815 1.36102 1.41241 1.46699 1.70736 5.88503 5.91717 5.91957 8.82009 22.27918 22.38842 22.52610 22.54218 22.58269 22.61729 22.65393 22.70265 22.78212 31.45330 31.50637 41.54851 217.72219 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 N N C C C C C C C C C H H H H H H H H H H H -0.076140 -0.298863 -0.494959 -0.425545 0.313308 0.301838 -0.322112 -0.371553 -0.846581 -0.232582 -0.108994 0.304804 -0.602745 0.313112 0.254524 0.309277 0.251045 0.228059 0.227924 0.253232 0.290406 0.282710 0.224853 0.224982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C -0.076140 -0.298863 -0.185682 -0.135139 0.313308 0.301838 -0.009000 -0.117030 -0.139553 0.020650 -0.108994 0.304804 0.129800 0.00000 -1.69904249e+00 1.96307915e+00 2.28278170e-04 2.07156447e+02 -6.95500704e+00 1.25111884e+02 -2.11656540e-03 -1.01749582e-02 5.90722813e+01 -6.8465 -2.6011 -0.0022 -0.0022 -0.0017 11.3568 39.4064 50.6788 105.8025 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 39.3760 50.6666 105.7984 107.7162 121.5296 148.9183 180.5833 209.6449 219.2030 254.7945 269.6901 327.7595 352.9186 383.8015 412.6760 444.4753 472.6101 527.6769 542.3293 578.7629 649.9613 704.8478 713.4989 716.8512 800.4335 840.7481 857.9432 868.4482 938.3690 976.2003 986.0069 1040.4032 1087.2612 1096.7186 1126.6552 1127.7950 1134.1984 1191.8872 1221.7838 1265.3195 1295.1535 1368.6102 1395.3863 1402.0467 1423.9162 1449.3000 1460.0031 1480.9188 1486.2906 1488.1973 1508.1835 1520.0895 1588.7648 1612.3601 1651.3352 2952.1669 2975.7613 3020.2377 3053.1395 3090.3759 3110.0655 3153.7761 3165.9216 3191.2675 3541.0393 3558.8761 4.0461 4.3782 1.2781 5.1137 3.1527 2.4610 2.0787 1.3542 5.2619 5.4047 4.9098 2.4151 5.5998 1.8273 5.1675 3.0511 4.1298 5.4018 2.5035 1.3652 6.7174 10.5657 4.6272 4.1562 4.9894 1.3638 6.0818 1.3386 4.1240 1.3074 1.5481 1.5066 2.1816 3.3363 1.9925 1.2755 1.5690 1.7488 2.1861 1.4532 2.3393 5.6342 1.2779 3.8864 1.1671 1.7030 1.3286 1.0446 1.5084 1.0446 1.7127 1.6169 6.1214 6.3488 4.1878 1.0401 1.0354 1.0979 1.1029 1.0944 1.0974 1.0926 1.0908 1.0955 1.0756 1.0770 0.0037 0.0066 0.0084 0.0350 0.0274 0.0322 0.0399 0.0351 0.1490 0.2067 0.2104 0.1529 0.4109 0.1586 0.5185 0.3551 0.5435 0.8862 0.4338 0.2694 1.6720 3.0927 1.3879 1.2584 1.8834 0.5680 2.6375 0.5948 2.1395 0.7341 0.8867 0.9608 1.5194 2.3643 1.4902 0.9559 1.1892 1.4638 1.9227 1.3708 2.3120 6.2178 1.4660 4.5011 1.3942 2.1076 1.6686 1.3498 1.9633 1.3631 2.2953 2.2012 9.1037 9.7244 6.7283 5.3410 5.4020 5.9006 6.0573 6.1580 6.2537 6.4029 6.4419 6.5736 7.9466 8.0369 7.2388 3.8833 0.2667 2.0365 1.7608 2.2622 2.5543 0.3560 0.9735 0.4500 0.7967 1.1124 39.9366 16.6516 4.1740 12.6679 2.6887 0.2826 74.6650 128.2328 17.4429 10.0026 1.0507 5.1931 1.4919 49.8798 33.8021 17.6156 22.0882 3.3460 6.5841 7.0771 10.7703 10.9051 2.9746 0.0664 55.9202 60.0979 249.4538 6.5205 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