Gaussian 09 GINC-KIMIK2024 CBGUSER 000266280 EM64L-G09RevD.01 4-Mar-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 183.57339999999994 0 1 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11944.inp" -scrdir="/scratch/" chk=000266280.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266280 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 4 10 16 5 10 5 8 9 7 8 11 9 12 14 15 13 17 18 19 20 21 22 23 24 1.7869 1.4065 1.4196 1.0035 1.4087 1.3479 1.4373 1.4052 1.4082 1.4387 1.3882 1.4955 1.3864 1.4961 1.0852 1.0891 1.4833 1.0997 1.0976 1.0998 1.0983 1.0991 1.0992 1.1154 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 10 5 2 2 5 3 3 4 7 7 8 6 6 9 4 4 6 5 5 7 2 2 3 6 6 6 17 17 18 7 7 7 20 20 21 1 1 1 10 10 23 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 16 16 10 5 8 8 4 9 9 8 11 11 9 12 12 6 14 14 7 15 15 3 13 13 17 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 106.2498 126.556 127.024 105.8277 105.9682 132.4149 121.6153 109.6644 130.5752 119.7603 121.1724 119.6261 119.2016 121.0858 119.6129 119.3013 117.7192 120.6077 121.6731 118.6468 119.204 122.1492 112.2834 123.0207 124.6647 111.2431 112.7981 111.2174 106.9943 107.3148 106.9784 112.5056 111.3519 111.3264 106.913 106.8972 107.5621 110.3511 108.364 108.0621 110.7219 111.4246 107.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 16 16 4 4 16 16 10 10 5 5 2 2 8 8 2 2 5 5 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 6 9 9 9 2 2 2 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 5 8 5 8 3 13 3 13 4 9 2 13 3 9 3 9 6 14 6 14 7 15 7 15 9 12 9 12 4 14 4 14 17 18 19 17 18 19 5 15 5 15 20 21 22 20 21 22 1 23 24 1 23 24 0.8031 -179.6529 176.3117 -4.1443 -0.714 -178.7656 -176.1949 5.7535 0.2331 -179.8516 0.2962 178.3099 -0.6622 179.4119 179.7331 -0.1928 -179.361 0.654 0.1241 -179.8608 -179.7639 0.1464 0.1443 -179.9455 -0.0291 -179.9888 179.9492 -0.0106 -0.0143 179.9705 -179.9927 -0.0079 59.6881 179.9235 -59.8798 -120.3332 -0.0978 120.0989 -0.0377 -179.9451 179.9222 0.0147 -179.9471 -59.9418 60.0857 0.0924 120.0977 -119.8748 -33.7404 -153.7134 86.3115 148.4517 28.4787 -91.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 4975 LenP2D= 16966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00818 0.00825 0.01163 0.01466 0.01505 0.01557 0.01719 0.01778 0.01884 0.02122 0.02128 0.02137 0.02959 0.03128 0.05435 0.07144 0.07147 0.07177 0.07194 0.07495 0.13872 0.14947 0.15928 0.16000 0.16000 0.16001 0.16003 0.16007 0.16046 0.16090 0.16517 0.17919 0.22854 0.23320 0.24044 0.24610 0.24814 0.24999 0.25008 0.25233 0.27224 0.32118 0.32434 0.32823 0.32972 0.33708 0.33728 0.33777 0.33816 0.33900 0.34059 0.34104 0.34976 0.35489 0.35956 0.38756 0.39730 0.41736 0.42511 0.43656 0.45378 0.46638 0.47433 0.48266 0.53324 RFO step: Lambda=-5.79061991D-07. 1 2 0.00079691 0.00000079 0.00000263 0.00000257 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 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.63087 2.64723 2.65265 1.92542 2.66890 2.54606 2.71201 2.66296 2.67100 2.73128 2.66939 2.86956 2.66458 2.87110 2.07010 2.06853 2.79779 2.09209 2.08487 2.09210 2.08416 2.09238 2.09256 2.07221 2.07850 1.87515 2.21565 2.18700 1.83203 1.82948 2.32602 2.12768 1.92672 2.26886 2.08759 2.10620 2.09120 2.08579 2.10054 2.09239 2.09025 2.06126 2.12657 2.09535 2.08307 2.09058 2.10953 1.96127 2.15154 2.16995 1.94757 1.94449 1.94692 1.88064 1.86003 1.88020 1.93820 1.95088 1.95058 1.87962 1.87901 1.86158 1.94515 1.85366 1.79819 1.92136 1.99054 1.94718 0.01391 -3.12904 3.04817 -0.09478 -0.00799 -3.11952 -3.04448 0.12717 0.01092 -3.13764 -0.00183 3.10933 -0.01561 3.13212 3.12715 -0.00831 -3.13420 0.00471 0.00585 -3.13843 -3.12858 0.00996 0.00551 -3.13914 -0.00174 3.14131 3.14049 0.00035 -0.00083 -3.13979 3.14012 0.00117 1.03633 3.13925 -1.04202 -2.10463 -0.00171 2.10020 -0.00066 -3.13917 3.13948 0.00097 -3.13532 -1.03577 1.04929 0.00772 2.10727 -2.09085 -1.06487 -3.11700 0.96216 2.11039 0.05826 -2.14576 -0.00006 0.00005 -0.00011 -0.00001 0.00013 0.00004 0.00004 -0.00008 -0.00008 -0.00011 0.00006 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00007 0.00002 -0.00009 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00010 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00004 0.00001 0.00003 0.00011 0.00006 0.00004 -0.00001 0.00008 0.00005 -0.00012 -0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 0.00000 -0.00004 0.00000 -0.00006 -0.00036 -0.00002 -0.00013 0.00000 -0.00005 0.00001 0.00005 -0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00013 0.00007 -0.00009 0.00023 0.00003 -0.00009 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00005 -0.00003 0.00015 -0.00019 -0.00001 -0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00004 -0.00002 -0.00005 0.00011 0.00001 -0.00038 0.00026 0.00006 -0.00105 -0.00087 0.00054 0.00072 0.00181 0.00280 0.00023 0.00122 0.00102 0.00092 -0.00173 -0.00271 0.00004 0.00012 -0.00011 -0.00003 -0.00031 -0.00004 -0.00011 0.00016 0.00026 0.00017 0.00016 0.00006 0.00001 -0.00008 -0.00008 -0.00017 0.00012 -0.00014 0.00020 -0.00006 0.00000 0.00003 0.00005 -0.00008 -0.00006 -0.00003 -0.00015 -0.00005 -0.00006 0.00004 0.00005 0.00007 0.00002 -0.00004 -0.00002 -0.00007 -0.00080 -0.00066 -0.00064 0.00029 0.00042 0.00044 -0.00026 0.00012 -0.00022 -0.00002 0.00044 0.00006 0.00007 -0.00017 -0.00016 -0.00030 0.00020 0.00010 0.00022 0.00005 0.00001 0.00001 0.00019 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00013 -0.00009 0.00020 0.00016 -0.00024 -0.00011 -0.00014 0.00009 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00015 -0.00015 0.00003 0.00011 -0.00013 -0.00004 0.00024 -0.00020 -0.00002 0.00023 -0.00020 0.00004 0.00028 -0.00023 -0.00006 -0.00011 -0.00008 0.00008 0.00008 0.00011 -0.00009 -0.00014 -0.00004 0.00012 0.00012 0.00006 -0.00019 0.00002 -0.00001 0.00032 -0.00043 0.00029 -0.00060 0.00028 0.00064 0.00151 0.00125 -0.00179 0.00001 -0.00303 0.00090 0.00019 -0.00131 0.00177 -0.00018 0.00045 -0.00093 -0.00030 -0.00047 -0.00077 0.00052 0.00023 0.00067 0.00042 -0.00011 -0.00035 -0.00003 0.00027 -0.00018 0.00011 -0.00036 -0.00007 -0.00020 0.00009 0.00015 0.00014 0.00014 -0.00001 -0.00002 -0.00002 0.00026 0.00051 -0.00004 0.00021 -0.00010 -0.00011 -0.00016 0.00020 0.00019 0.00013 0.00016 0.00005 -0.00027 -0.00324 -0.00335 -0.00367 -0.00062 0.00010 -0.00035 -0.00002 0.00039 0.00007 0.00012 -0.00021 -0.00019 -0.00030 0.00018 0.00011 0.00018 0.00008 -0.00001 0.00000 0.00020 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00039 -0.00021 -0.00020 -0.00009 0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00014 -0.00017 0.00002 0.00012 -0.00014 -0.00005 0.00031 -0.00026 -0.00005 0.00028 -0.00023 0.00019 0.00010 -0.00023 -0.00010 -0.00012 -0.00011 0.00014 0.00008 0.00015 -0.00010 -0.00017 -0.00007 0.00016 0.00016 0.00004 -0.00024 0.00013 0.00000 -0.00006 -0.00017 0.00035 -0.00165 -0.00060 0.00118 0.00223 0.00306 0.00100 0.00024 -0.00182 0.00192 0.00111 -0.00304 -0.00095 -0.00014 0.00058 -0.00104 -0.00033 -0.00078 -0.00081 0.00042 0.00039 0.00092 0.00058 0.00005 -0.00029 -0.00002 0.00019 -0.00026 -0.00005 -0.00024 -0.00021 0.00000 0.00003 0.00015 0.00017 0.00019 -0.00009 -0.00007 -0.00005 0.00011 0.00046 -0.00009 0.00025 -0.00005 -0.00003 -0.00015 0.00016 0.00017 0.00006 -0.00064 -0.00061 -0.00091 -0.00295 -0.00293 -0.00322 3.63025 2.64733 2.65231 1.92539 2.66929 2.54613 2.71213 2.66275 2.67081 2.73098 2.66957 2.86968 2.66477 2.87119 2.07009 2.06853 2.79799 2.09207 2.08485 2.09209 2.08413 2.09237 2.09254 2.07221 2.07849 1.87526 2.21604 2.18679 1.83183 1.82939 2.32609 2.12771 1.92671 2.26884 2.08761 2.10623 2.09133 2.08562 2.10056 2.09251 2.09011 2.06121 2.12687 2.09510 2.08302 2.09085 2.10930 1.96146 2.15164 2.16972 1.94746 1.94437 1.94680 1.88077 1.86010 1.88035 1.93810 1.95071 1.95051 1.87977 1.87917 1.86162 1.94491 1.85379 1.79819 1.92131 1.99038 1.94753 0.01226 -3.12964 3.04935 -0.09255 -0.00493 -3.11852 -3.04424 0.12536 0.01284 -3.13653 -0.00487 3.10838 -0.01575 3.13269 3.12611 -0.00864 -3.13498 0.00390 0.00627 -3.13804 -3.12766 0.01055 0.00556 -3.13943 -0.00176 3.14150 3.14023 0.00030 -0.00108 -3.14000 3.14012 0.00119 1.03648 3.13942 -1.04183 -2.10472 -0.00178 2.10016 -0.00054 -3.13871 3.13939 0.00122 -3.13537 -1.03580 1.04914 0.00787 2.10744 -2.09080 -1.06551 -3.11761 0.96125 2.10744 0.05533 -2.14899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000038 0.004331 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252461e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 4 10 16 5 10 5 8 9 7 8 11 9 12 14 15 13 17 18 19 20 21 22 23 24 1.9214 1.4009 1.4037 1.0189 1.4123 1.3473 1.4351 1.4092 1.4134 1.4453 1.4126 1.5185 1.41 1.5193 1.0955 1.0946 1.4805 1.1071 1.1033 1.1071 1.1029 1.1072 1.1073 1.0966 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 10 5 2 2 5 3 3 4 7 7 8 6 6 9 4 4 6 5 5 7 2 2 3 6 6 6 17 17 18 7 7 7 20 20 21 1 1 1 10 10 23 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 16 16 10 5 8 8 4 9 9 8 11 11 9 12 12 6 14 14 7 15 15 3 13 13 17 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 107.4381 126.9474 125.3058 104.9674 104.8215 133.2712 121.9073 110.393 129.9958 119.6101 120.6762 119.8168 119.507 120.3522 119.885 119.7628 118.1016 121.8433 120.0549 119.3512 119.7812 120.8674 112.3724 123.2742 124.3292 111.5873 111.4108 111.5501 107.7527 106.5716 107.7276 111.0506 111.7772 111.7598 107.6942 107.6592 106.6608 111.4491 106.207 103.0286 110.086 114.0497 111.565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 16 16 4 4 16 16 10 10 5 5 2 2 8 8 2 2 5 5 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 6 9 9 9 2 2 2 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 5 8 5 8 3 13 3 13 4 9 2 13 3 9 3 9 6 14 6 14 7 15 7 15 9 12 9 12 4 14 4 14 17 18 19 17 18 19 5 15 5 15 20 21 22 20 21 22 1 23 24 1 23 0.7968 -179.281 174.6472 -5.4307 -0.4579 -178.7354 -174.436 7.2865 0.6256 -179.7733 -0.1046 178.1515 -0.8944 179.4571 179.1724 -0.4761 -179.5762 0.2699 0.3351 -179.8187 -179.2544 0.5708 0.3155 -179.8593 -0.0998 179.9836 179.9368 0.0201 -0.0477 -179.8967 179.9158 0.0668 59.3773 179.8657 -59.7034 -120.5866 -0.0981 120.3328 -0.0377 -179.861 179.879 0.0558 -179.6407 -59.3451 60.12 0.4421 120.7378 -119.7971 -61.0124 -178.591 55.1278 120.9166 3.338 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57339999999994 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031866 0.000000 3.930266 2.298521 0.000000 4.374960 1.406508 2.326615 0.000000 4.780150 2.270803 1.408704 1.437344 0.000000 6.720095 3.759992 4.193003 2.390841 2.804342 0.000000 6.997539 4.163382 3.763486 2.786504 2.403555 1.438732 0.000000 5.518077 2.572721 3.657631 1.405171 2.481530 1.388166 2.462624 0.000000 6.168095 3.605006 2.558952 2.461402 1.408230 2.460024 1.386375 2.873082 0.000000 2.690186 1.419589 1.347902 2.260737 2.199331 4.578001 4.551735 3.651331 3.584481 0.000000 7.985287 5.051569 5.687414 3.765631 4.299582 1.495525 2.536501 2.487836 3.815885 6.008335 0.000000 8.455332 5.657363 5.042189 4.282336 3.776093 2.536815 1.496081 3.818648 2.488064 5.968363 2.917296 0.000000 1.786943 2.551575 2.508296 3.687904 3.642207 6.044743 6.022920 5.040050 4.987256 1.483341 7.453106 7.417831 0.000000 5.636733 2.908289 4.495104 2.169103 3.465203 2.164871 3.456400 1.085206 3.958259 4.212899 2.714616 4.700361 5.459676 0.000000 6.709355 4.429836 2.858386 3.445539 2.160041 3.460903 2.171396 3.962008 1.089065 4.104186 4.706342 2.725071 5.365710 5.047134 0.000000 2.777718 1.003545 3.258510 2.160270 3.246701 4.296950 4.936369 2.961794 4.533972 2.176696 5.417687 6.428817 2.868322 2.926185 5.405511 0.000000 8.716174 5.709800 6.188388 4.411062 4.801761 2.153551 2.847425 3.222538 4.159898 6.597812 1.099719 2.871283 8.043898 3.482142 4.936496 6.116420 0.000000 7.949620 5.115282 6.164881 4.006143 4.846147 2.171066 3.470844 2.605780 4.628637 6.257026 1.097631 4.009287 7.630844 2.366876 5.601884 5.278062 1.766290 0.000000 8.539778 5.711666 6.185425 4.409741 4.800350 2.153296 2.848370 3.220965 4.159977 6.595552 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 0.74381 1.22406 0.97375 1.01199 1.08216 0.92129 1.79974 1.79128 1.79760 0.22765 0.22826 0.22774 0.88378 0.77749 0.85825 0.91163 0.71608 0.83472 1.15915 0.83110 0.82840 0.73566 0.97472 0.99952 1.14434 0.12927 0.17657 0.46341 1.15980 0.83028 0.88752 0.76474 0.91983 1.10551 0.88398 -0.04031 0.25296 0.29740 1.17432 0.81396 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-77.3384 -79.4530 -85.7973 0.7747 4.5045 0.5241 3.5245 1.4099 -4.9344 0.7747 4.5045 0.5241 -102.3773 -27.9349 0.8982 -32.6894 -31.7814 15.9883 -20.5835 -14.5251 -2.7695 2.8646 -4051.7669 -704.9045 -148.0267 -310.2517 49.9889 -168.6938 38.4365 -11.5949 45.2707 -794.6520 -674.3471 -161.9494 17.3558 -14.6033 -64.5796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57339999999994 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.356035 0.000000 3.891202 2.285917 0.000000 4.587117 1.400854 2.338125 0.000000 4.817631 2.247347 1.412322 1.435136 0.000000 6.917794 3.787443 4.228302 2.420006 2.833234 0.000000 7.084773 4.181864 3.796654 2.813742 2.437164 1.445331 0.000000 5.772598 2.579613 3.672928 1.409175 2.486606 1.412581 2.483466 0.000000 6.158658 3.589090 2.560960 2.462096 1.413433 2.477258 1.410036 2.878522 0.000000 2.822066 1.403724 1.347316 2.260842 2.189248 4.605622 4.577164 3.655685 3.578783 0.000000 8.235486 5.102274 5.745466 3.814924 4.351632 1.518506 2.564648 2.532629 3.861004 6.057267 0.000000 8.521081 5.698136 5.091799 4.332970 3.830121 2.566243 1.519322 3.867318 2.534454 6.013264 2.957394 0.000000 1.921372 2.538277 2.501415 3.684234 3.630197 6.069466 6.045721 5.040551 4.979252 1.480527 7.498747 7.459599 0.000000 6.004130 2.948711 4.531931 2.194236 3.486594 2.178389 3.476202 1.095451 3.973931 4.242994 2.734735 4.743384 5.486452 0.000000 6.627515 4.421744 2.867915 3.455266 2.175524 3.476029 2.184064 3.973112 1.094618 4.109071 4.746805 2.752107 5.368499 5.068535 0.000000 3.222811 1.018887 3.253128 2.171724 3.240961 4.346141 4.976410 2.987984 4.538224 2.159109 5.489524 6.493171 2.837072 2.984426 5.415475 0.000000 9.015801 5.769777 6.258096 4.469808 4.865144 2.183697 2.882777 3.275908 4.216339 6.657745 1.107087 2.912012 8.101087 3.511630 4.986567 6.200986 0.000000 8.240430 5.144062 6.199115 4.029235 4.872851 2.178582 3.488937 2.624798 4.654613 6.280398 1.103267 4.052011 7.650256 2.359431 5.628172 5.327238 1.785408 0.000000 8.712511 5.770854 6.251870 4.468981 4.863315 2.183236 2.884400 3.274036 4.216676 6.653782 1.107093 2.915723 8.103734 3.509527 4.986895 6.181157 1.774948 1.785127 0.000000 8.723497 6.128368 5.102365 4.848079 4.033063 3.486537 2.174503 4.656792 2.622682 6.198552 4.050737 1.102890 7.575399 5.623231 2.374887 7.013130 3.973463 5.138602 3.980038 0.000000 9.236682 6.218972 5.772833 4.849379 4.490076 2.887480 2.186905 4.224623 3.280134 6.628177 2.914310 1.107242 8.074658 4.982559 3.531729 6.962844 2.455102 3.976857 3.031523 1.784563 0.000000 8.939674 6.220989 5.761578 4.849881 4.484928 2.892463 2.186758 4.228139 3.274570 6.622201 2.924944 1.107333 8.074974 4.988400 3.522226 6.947806 3.039718 3.988242 2.469220 1.784238 1.776294 0.000000 2.463786 3.428854 2.618987 4.372339 3.968721 6.648243 6.397828 5.775059 5.177067 2.123565 8.131830 7.710045 1.096564 6.349190 5.344725 3.876506 8.691647 8.399528 8.684542 7.669050 8.370115 8.358561 0.000000 2.419562 2.884854 3.269668 4.129320 4.268572 6.512623 6.611137 5.397876 5.627848 2.174625 7.882072 8.048364 1.099896 5.713199 6.073945 2.947642 8.415959 7.942569 8.595357 8.218918 8.549386 8.724700 1.816274 0.000000 1.9951648 0.3117480 0.2811505 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= 153 154 155 155 155 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 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= 4964 LenP2D= 16868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.85D-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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.256724207317 -956.272837208492 -0.016113001176 -956.418377711667 -0.145540503174 -955.995918044892 0.422459666775 -956.449898895021 -0.453980850129 -956.490770160619 -0.040871265598 -956.491800004322 -0.001029843703 -956.491824566225 -0.000024561903 -956.491832834634 -0.000008268409 -956.491946838508 -0.000114003874 -956.491946949451 -0.000000110944 -956.491946978439 -0.000000028987 -956.491947136076 -0.000000157637 -956.491947147123 -0.000000011047 -956.491947147681 -0.000000000558 -956.491947147715 -0.000000000034 -956.491947147723 -0.000000000008 -956.491947148 17 9.531598073968e+02 -3.897313194551e+03 1.162693765373e+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= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. -5.28245161e-01 8.33895553e-01 2.27786109e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020692550 0.029443946 -0.018514729 -0.007847367 -0.029112549 0.002738923 0.008489506 0.000999427 -0.000643847 0.004050842 -0.001838500 0.001644866 0.007608237 0.010684479 0.001048316 -0.006777299 -0.005699376 -0.000237310 -0.007174961 0.005395519 -0.001067809 0.017486156 0.002803883 0.000875328 0.017109741 -0.004929224 0.001636529 -0.018674573 0.001616494 -0.002100927 -0.008524983 0.004270723 -0.001067214 -0.007865151 -0.005110977 -0.000266442 -0.002109194 -0.033141023 0.020871404 -0.002419259 0.006929400 -0.000645128 -0.001406771 -0.003547889 0.000228704 0.007413336 0.011753353 -0.001445877 -0.004496498 -0.001219281 0.002538223 0.002561198 0.003476184 -0.000039868 -0.003985744 -0.001651289 -0.003024515 0.002513541 -0.002765376 0.000450237 -0.004963507 0.001775402 0.002538337 -0.004430286 0.001234077 -0.003569360 -0.006906080 0.007401128 0.003442011 -0.000343433 0.001231468 -0.005389853 0.033141023 0.009323052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.500495229711 -956.500562202629 -0.000066972918 -956.500560243678 0.000001958951 -956.500562864062 -0.000002620384 -956.500683315216 -0.000120451154 -956.500683408727 -0.000000093511 -956.500683433013 -0.000000024286 -956.500683627484 -0.000000194472 -956.500683645066 -0.000000017581 -956.500683645461 -0.000000000395 -956.500683645523 -0.000000000062 -956.500683645505 0.000000000017 -956.500683646 12 9.527504755576e+02 -3.875858351335e+03 1.152231820185e+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= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689932 -14.058909 -13.996940 -9.978987 -9.970070 -9.949547 -9.929174 -9.919937 -9.914517 -9.912686 -9.903601 -9.896611 -9.892686 -9.168375 -6.994229 -6.980634 -6.980302 -0.943234 -0.812880 -0.785054 -0.767301 -0.706973 -0.694558 -0.657821 -0.632500 -0.600882 -0.568592 -0.540069 -0.531902 -0.491396 -0.449572 -0.432511 -0.418169 -0.403744 -0.399027 -0.390596 -0.383685 -0.375670 -0.360502 -0.355426 -0.344828 -0.341782 -0.314779 -0.308362 -0.290132 -0.275240 -0.259786 -0.256252 -0.225765 -0.203847 -0.202996 -0.076616 -0.029491 -0.016576 0.018033 0.048288 0.080690 0.089571 0.107962 0.109413 0.113971 0.122450 0.130745 0.141606 0.142461 0.147210 0.161653 0.166833 0.175301 0.175957 0.196591 0.202664 0.212680 0.227802 0.234880 0.238103 0.260184 0.265281 0.279859 0.282114 0.289825 0.303855 0.315913 0.327186 0.340786 0.354346 0.359517 0.362461 0.364050 0.378317 0.384760 0.393712 0.402937 0.406336 0.422220 0.431407 0.440860 0.460700 0.466227 0.476742 0.482024 0.491325 0.505223 0.530319 0.559338 0.576671 0.592711 0.619213 0.629636 0.635714 0.660644 0.668781 0.698306 0.723896 0.731824 0.746883 0.771306 0.827645 0.844349 0.862639 0.888195 0.911570 0.943892 0.963206 0.993668 1.004748 1.016531 1.029524 1.047646 1.068679 1.089740 1.107239 1.127696 1.149982 1.154634 1.186941 1.198062 1.238120 1.311848 1.370308 1.393268 1.426705 1.480961 5.898510 5.907892 5.922769 8.658227 22.318112 22.439639 22.534094 22.593238 22.598031 22.623177 22.646516 22.676961 22.707878 22.794637 31.477847 31.555759 217.529965 137.017165 22.044477 22.046768 15.955291 15.956945 15.953561 15.952739 15.956184 15.955971 15.954388 15.953955 15.955847 15.955939 21.398608 20.480022 20.497529 20.498005 1.791079 2.083775 1.672011 2.150739 1.864960 1.567173 1.911103 1.538047 1.722069 1.506186 1.633562 1.602125 1.357814 1.483492 1.255959 1.272239 1.411556 1.215953 1.086241 1.165071 1.434480 1.763104 0.992572 1.172888 1.248638 1.530482 1.407875 1.236740 1.418266 2.317870 2.321401 1.924330 1.407692 1.374350 2.081217 1.715027 1.685613 1.970706 1.341070 1.086975 1.240297 1.498829 1.506808 1.103937 1.230572 1.349110 1.162629 1.000418 1.393000 1.173492 1.064180 1.235016 1.141135 0.784913 1.992437 1.908839 1.461828 1.503384 1.228868 1.251883 1.217863 1.326955 1.827666 1.322805 1.205754 1.512801 1.947405 2.058790 1.712956 1.897651 1.383317 2.542165 1.766357 2.698830 1.479283 1.546355 1.678481 2.532246 2.111274 2.346118 2.148452 1.576469 2.615751 2.215763 2.465185 2.152250 1.592783 2.561850 1.964164 2.354574 2.939518 2.999846 2.378158 3.008382 2.127044 2.884927 2.533701 2.968629 2.324268 2.787709 2.784454 2.636600 3.224620 2.799108 2.723287 2.915763 2.800150 3.165642 2.526182 3.168849 3.038361 2.844048 2.787374 2.646787 2.679116 2.725805 2.831681 2.584117 2.579386 2.855945 2.567398 2.773963 2.686139 2.955337 3.824045 4.156990 16.521177 16.519868 16.570542 34.755055 57.410591 57.412347 57.415215 57.385119 57.407743 57.392925 57.404379 57.386009 57.396215 57.383961 80.072499 80.068692 561.708730 9.527504755576D+02 PT1263.800S Sun Mar 4 04:25:30 2018 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 N N C C C C C C C C C C H H H H H H H H H H H -0.011274 -0.442147 -0.061709 0.295014 -0.030944 0.415856 0.393085 -0.596545 -0.578418 0.258785 -0.833566 -0.833877 -0.747647 0.247139 0.259806 0.312699 0.227027 0.233728 0.227543 0.239318 0.223839 0.224279 0.296710 0.281301 0.00000 -9.94955 -9.92917 -9.91994 -9.91452 -9.91269 -9.90360 -9.89661 -9.89269 -9.16838 -6.99423 -6.98063 -6.98030 -0.94323 -0.81288 -0.78505 -0.76730 -0.70697 -0.69456 -0.65782 -0.63250 -0.60088 -0.56859 -0.54007 -0.53190 -0.49140 -0.44957 -0.43251 -0.41817 -0.40374 -0.39903 -0.39060 -0.38368 -0.37567 -0.36050 -0.35543 -0.34483 -0.34178 -0.31478 -0.30836 -0.29013 -0.27524 -0.25979 -0.25625 -0.22576 -0.20385 -0.20300 -0.07662 -0.02949 -0.01658 0.01803 0.04829 0.08069 0.08957 0.10796 0.10941 0.11397 0.12245 0.13074 0.14161 0.14246 0.14721 0.16165 0.16683 0.17530 0.17596 0.19659 0.20266 0.21268 0.22780 0.23488 0.23810 0.26018 0.26528 0.27986 0.28211 0.28982 0.30386 0.31591 0.32719 0.34079 0.35435 0.35952 0.36246 0.36405 0.37832 0.38476 0.39371 0.40294 0.40634 0.42222 0.43141 0.44086 0.46070 0.46623 0.47674 0.48202 0.49133 0.50522 0.53032 0.55934 0.57667 0.59271 0.61921 0.62964 0.63571 0.66064 0.66878 0.69831 0.72390 0.73182 0.74688 0.77131 0.82765 0.84435 0.86264 0.88819 0.91157 0.94389 0.96321 0.99367 1.00475 1.01653 1.02952 1.04765 1.06868 1.08974 1.10724 1.12770 1.14998 1.15463 1.18694 1.19806 1.23812 1.31185 1.37031 1.39327 1.42671 1.48096 5.89851 5.90789 5.92277 8.65823 22.31811 22.43964 22.53409 22.59324 22.59803 22.62318 22.64652 22.67696 22.70788 22.79464 31.47785 31.55576 217.52996 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68993 -14.05891 -13.99694 -9.97899 -9.97007 -9.94955 -9.92917 -9.91994 -9.91452 -9.91269 -9.90360 -9.89661 -9.89269 -9.16838 -6.99423 -6.98063 -6.98030 -0.94323 -0.81288 -0.78505 -0.76730 -0.70697 -0.69456 -0.65782 -0.63250 -0.60088 -0.56859 -0.54007 -0.53190 -0.49140 -0.44957 -0.43251 -0.41817 -0.40374 -0.39903 -0.39060 -0.38368 -0.37567 -0.36050 -0.35543 -0.34483 -0.34178 -0.31478 -0.30836 -0.29013 -0.27524 -0.25979 -0.25625 -0.22576 -0.20385 -0.20300 -0.07662 -0.02949 -0.01658 0.01803 0.04829 0.08069 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 0.74384 1.22403 0.97412 1.01235 1.08098 0.93276 1.79822 1.79855 1.79032 0.22842 0.22828 0.22886 0.85716 0.86296 0.75895 0.92170 0.90799 0.73090 1.15914 0.83111 0.82863 0.73699 0.97803 0.99692 1.14749 0.11795 0.18450 0.45724 1.15984 0.83022 0.89197 0.76927 0.92016 1.10616 0.87193 -0.03055 0.24619 0.29491 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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 N N C C C C C C C C C C H H H H H H H H H H H -0.080392 -0.438008 -0.060114 0.312196 -0.026300 0.389611 0.362593 -0.573946 -0.551304 0.287309 -0.820295 -0.820669 -0.745343 0.240855 0.255059 0.318009 0.227150 0.229953 0.228110 0.236228 0.223355 0.224520 0.304350 0.277070 0.00000 -9.18550452e-01 1.00189100e+00 5.43014296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3347 2.5466 1.3802 3.7203 -81.2923 -78.2745 -86.6012 2.7063 8.1846 1.2202 0.7637 3.7815 -4.5452 2.7063 8.1846 1.2202 -138.5782 -12.6220 15.0511 -31.7915 -18.2364 35.7578 -24.2212 -8.7376 4.7557 4.1477 -4305.2904 -641.2138 -203.6754 -208.0968 196.7388 -102.4989 39.5465 61.9689 39.2513 -797.2120 -713.4946 -160.7647 21.8378 20.7903 -37.8779 0 -956.5006836 8.265E-9 9.24E-5 0.5677625,2.8114521,-3.3792146,2.0120717,6.0850858,0.9071653 C01 [X(C10H11Cl1N2)] -0.9185505 1.001891 0.5430143 @ -0.000055510 -0.000020661 0.000023694 0.000100493 -0.000061985 -0.000257026 0.000187020 -0.000151204 -0.000281790 -0.000132171 0.000052074 0.000090242 -0.000212012 0.000007739 0.000099871 -0.000043413 -0.000182949 0.000013939 -0.000051157 0.000177493 -0.000016765 0.000160336 0.000023865 -0.000001305 0.000163038 -0.000024671 0.000051825 -0.000169171 0.000239628 0.000248059 -0.000042099 0.000054547 -0.000013973 -0.000027592 -0.000060156 -0.000013710 0.000089102 -0.000066616 0.000083080 -0.000033181 -0.000007927 0.000000872 -0.000031067 0.000001509 -0.000009179 0.000026886 -0.000015324 0.000015563 0.000015953 -0.000010467 0.000001491 0.000011676 -0.000011108 0.000004551 0.000009099 -0.000009632 0.000005316 0.000013326 0.000010073 0.000002258 0.000015904 0.000011428 0.000000463 0.000007441 0.000007957 0.000005285 -0.000005957 0.000006048 -0.000032917 0.000003056 0.000030341 -0.000019842 183.57339999999994 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266280 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57339999999994 0 1 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12522.inp" -scrdir="/scratch/" chk=000266280-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 000266280 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000096 0.011009 0.003977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.3753758211 160 368 160 51 51 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 0 183.57339999999994 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.356034 0.000000 3.891201 2.285918 0.000000 4.587116 1.400854 2.338125 0.000000 4.817631 2.247347 1.412323 1.435137 0.000000 6.917793 3.787442 4.228302 2.420006 2.833233 0.000000 7.084773 4.181864 3.796654 2.813742 2.437164 1.445330 0.000000 5.772597 2.579612 3.672928 1.409175 2.486606 1.412581 2.483466 0.000000 6.158658 3.589090 2.560961 2.462097 1.413433 2.477258 1.410036 2.878521 0.000000 2.822065 1.403723 1.347317 2.260842 2.189248 4.605622 4.577164 3.655684 3.578783 0.000000 8.235486 5.102274 5.745467 3.814924 4.351632 1.518507 2.564648 2.532629 3.861004 6.057267 0.000000 8.521081 5.698136 5.091799 4.332970 3.830121 2.566244 1.519322 3.867318 2.534454 6.013264 2.957394 0.000000 1.921372 2.538277 2.501415 3.684234 3.630198 6.069466 6.045721 5.040550 4.979253 1.480527 7.498747 7.459599 0.000000 6.004130 2.948711 4.531931 2.194236 3.486594 2.178388 3.476202 1.095450 3.973930 4.242994 2.734734 4.743383 5.486452 0.000000 6.627515 4.421744 2.867916 3.455267 2.175524 3.476029 2.184064 3.973111 1.094619 4.109072 4.746805 2.752106 5.368500 5.068535 0.000000 3.222811 1.018887 3.253129 2.171724 3.240962 4.346140 4.976410 2.987984 4.538224 2.159109 5.489524 6.493172 2.837072 2.984426 5.415476 0.000000 9.015800 5.769777 6.258096 4.469808 4.865144 2.183697 2.882777 3.275908 4.216339 6.657746 1.107087 2.912012 8.101087 3.511630 4.986567 6.200986 0.000000 8.240430 5.144062 6.199116 4.029235 4.872851 2.178582 3.488937 2.624798 4.654613 6.280398 1.103267 4.052011 7.650256 2.359431 5.628172 5.327238 1.785408 0.000000 8.712510 5.770854 6.251870 4.468980 4.863314 2.183237 2.884399 3.274036 4.216676 6.653782 1.107092 2.915723 8.103734 3.509526 4.986894 6.181157 1.774947 1.785127 0.000000 8.723496 6.128368 5.102365 4.848080 4.033063 3.486537 2.174503 4.656792 2.622682 6.198552 4.050737 1.102890 7.575399 5.623230 2.374887 7.013130 3.973463 5.138603 3.980038 0.000000 9.236682 6.218972 5.772834 4.849380 4.490076 2.887481 2.186906 4.224624 3.280134 6.628177 2.914311 1.107242 8.074658 4.982559 3.531730 6.962844 2.455103 3.976857 3.031524 1.784563 0.000000 8.939674 6.220989 5.761579 4.849881 4.484928 2.892464 2.186758 4.228139 3.274570 6.622202 2.924945 1.107333 8.074975 4.988400 3.522226 6.947807 3.039718 3.988243 2.469220 1.784238 1.776294 0.000000 2.463786 3.428854 2.618987 4.372339 3.968721 6.648243 6.397828 5.775059 5.177067 2.123565 8.131830 7.710045 1.096565 6.349190 5.344725 3.876507 8.691647 8.399528 8.684541 7.669050 8.370115 8.358561 0.000000 2.419563 2.884854 3.269668 4.129320 4.268572 6.512622 6.611137 5.397876 5.627848 2.174626 7.882072 8.048364 1.099897 5.713199 6.073946 2.947642 8.415959 7.942569 8.595357 8.218917 8.549386 8.724700 1.816274 0.000000 C10H11ClN2 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 0 183.57339999999994 AuxInfo=1/0/N:11,12,8,9,13,6,7,4,5,10,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2/rA:24ClNN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s2s3;s6;s7;s1s10;s8;s9;s2;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9951645 0.3117480 0.2811506 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= 4964 LenP2D= 16868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.85D-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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.277826861982 -956.290121435675 -0.012294573693 -956.427499604689 -0.137378169014 -956.040739091670 0.386760513018 -956.461659488036 -0.420920396366 -956.499488270218 -0.037828782182 -956.500547555145 -0.001059284927 -956.500588921553 -0.000041366408 -956.500598701021 -0.000009779468 -956.500730398357 -0.000131697336 -956.500730566432 -0.000000168075 -956.500730533444 0.000000032988 -956.500730676092 -0.000000142648 -956.500730688821 -0.000000012729 -956.500730689566 -0.000000000744 -956.500730689637 -0.000000000072 -956.500730689634 0.000000000004 -956.500730690 17 9.527503499188e+02 -3.875858352522e+03 1.152231896092e+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= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 7.41D-15 1.33D-09 XBig12= 5.25D+02 1.74D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.28D+02 2.22D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.15D-01 9.30D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 5.20D-04 3.55D-03. 52 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.02D-07 2.82D-05. 9 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 7.05D-12 3.28D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.39D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.787 -1.518 122.247 4.392 0.319 73.468 393.343 -10.619 258.008 10.641 -1.151 121.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.500S Sun Mar 4 04:29:33 2018 -100.68993 -14.05891 -13.99694 -9.97899 -9.97007 -9.94955 -9.92917 -9.91994 -9.91452 -9.91268 -9.90360 -9.89661 -9.89268 -9.16837 -6.99423 -6.98063 -6.98030 -0.94324 -0.81288 -0.78505 -0.76730 -0.70698 -0.69456 -0.65782 -0.63250 -0.60088 -0.56859 -0.54007 -0.53190 -0.49140 -0.44957 -0.43252 -0.41817 -0.40374 -0.39903 -0.39059 -0.38368 -0.37567 -0.36050 -0.35542 -0.34483 -0.34178 -0.31478 -0.30836 -0.29013 -0.27524 -0.25978 -0.25625 -0.22576 -0.20384 -0.20299 -0.07661 -0.02949 -0.01657 0.01803 0.04829 0.08069 0.08956 0.10796 0.10942 0.11398 0.12245 0.13075 0.14160 0.14247 0.14721 0.16167 0.16684 0.17530 0.17596 0.19663 0.20267 0.21269 0.22781 0.23489 0.23814 0.26021 0.26531 0.27987 0.28212 0.28979 0.30387 0.31592 0.32719 0.34077 0.35433 0.35950 0.36249 0.36407 0.37833 0.38476 0.39370 0.40292 0.40626 0.42223 0.43139 0.44085 0.46070 0.46626 0.47674 0.48205 0.49131 0.50521 0.53033 0.55934 0.57670 0.59272 0.61922 0.62964 0.63571 0.66065 0.66876 0.69836 0.72392 0.73179 0.74684 0.77131 0.82764 0.84437 0.86264 0.88820 0.91160 0.94389 0.96322 0.99367 1.00475 1.01655 1.02953 1.04765 1.06870 1.08974 1.10724 1.12770 1.14998 1.15464 1.18695 1.19807 1.23813 1.31188 1.37033 1.39326 1.42669 1.48094 5.89854 5.90790 5.92276 8.65823 22.31811 22.43964 22.53409 22.59324 22.59803 22.62318 22.64652 22.67696 22.70788 22.79464 31.47785 31.55576 217.52997 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 N N C C C C C C C C C C H H H H H H H H H H H -0.080383 -0.438044 -0.060142 0.312265 -0.026305 0.389423 0.362608 -0.573973 -0.551233 0.287367 -0.820279 -0.820585 -0.745342 0.240831 0.255055 0.317998 0.227168 0.229941 0.228143 0.236219 0.223347 0.224510 0.304355 0.277055 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 N N C C C C C C C C C C -0.080383 -0.120046 -0.060142 0.312265 -0.026305 0.389423 0.362608 -0.333143 -0.296177 0.287367 -0.135027 -0.136509 -0.163931 0.00000 8.55715383e-01 9.91276109e-01 -6.53882357e-01 2.22787109e+02 -1.51791612e+00 1.22246803e+02 4.39225414e+00 3.19216673e-01 7.34684482e+01 -3.0058 -0.0018 -0.0011 0.0008 10.1942 12.3248 35.6925 65.8309 120.2594 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 35.6486 65.8077 120.2283 137.8368 148.0608 180.5056 215.5317 264.1218 302.2304 331.1955 357.8093 380.0980 433.6354 446.2463 455.3156 564.1052 588.6227 603.1635 653.6719 688.2917 717.2601 733.6876 772.2681 773.8189 858.4329 864.4916 892.9682 904.8454 977.8193 1003.9510 1006.1843 1032.0886 1053.4169 1099.9230 1126.4393 1168.0760 1212.6518 1232.4320 1249.3933 1259.1077 1308.0409 1376.3150 1389.4638 1396.3543 1409.9665 1437.1441 1446.6540 1460.0753 1462.4030 1476.4116 1480.6612 1493.6567 1524.0375 1584.0982 1648.7094 2968.8249 2969.6354 3039.6253 3042.8187 3070.3324 3081.5082 3086.1472 3135.3517 3152.4855 3169.2089 3592.3989 5.8589 6.6514 1.4239 3.6373 1.8372 1.1632 3.0766 4.3033 2.5312 3.9872 3.1420 4.8679 3.1429 3.9962 5.9784 3.4184 4.4384 1.2991 3.8572 5.0080 6.5623 4.5413 5.2712 3.9567 1.4617 3.0134 1.4644 1.6720 5.3230 1.4061 1.5325 1.4400 1.6286 2.4084 1.4696 1.7489 3.8152 1.6428 1.2514 1.4722 6.2324 5.0053 3.5493 1.2364 1.3056 1.4156 1.4511 2.6311 1.0470 1.0458 1.2260 1.8165 4.2629 7.8827 7.5210 1.0381 1.0381 1.0970 1.0969 1.0604 1.0985 1.0975 1.0924 1.0926 1.1073 1.0814 0.0044 0.0170 0.0121 0.0407 0.0237 0.0223 0.0842 0.1769 0.1362 0.2577 0.2370 0.4144 0.3482 0.4689 0.7302 0.6409 0.9061 0.2785 0.9711 1.3978 1.9891 1.4403 1.8522 1.3959 0.6346 1.3269 0.6880 0.8066 2.9986 0.8350 0.9141 0.9037 1.0648 1.7168 1.0987 1.4059 3.3055 1.4701 1.1509 1.3751 6.2827 5.5862 4.0372 1.4204 1.5292 1.7226 1.7893 3.3047 1.3192 1.3431 1.5837 2.3877 5.8338 11.6544 12.0452 5.3907 5.3938 5.9717 5.9836 5.8896 6.1456 6.1589 6.3268 6.3977 6.5529 8.2222 2.8694 3.7597 0.9897 4.0722 4.5930 0.2729 8.8532 3.7858 0.0352 4.3344 0.8185 2.0726 9.4004 3.4781 12.7491 3.1369 57.2110 110.5847 4.3210 44.6239 4.9332 6.4590 0.0313 0.3839 30.4744 7.3670 11.3625 4.3720 4.7139 31.1169 2.4446 17.8574 0.0408 5.4435 6.9609 0.0808 1.5118 48.2747 49.9356 18.1805 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