Gaussian 09 GINC-KIMIK2028 CBGUSER 000286970 EM64L-G09RevD.01 15-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 204.20679999999993 0 1 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21967.inp" -scrdir="/scratch/" chk=000286970.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 000286970 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 5 14 3 6 17 4 5 8 7 9 10 11 16 18 19 20 12 21 13 22 14 23 15 24 15 25 26 27 1.7466 1.7348 1.3683 1.4359 1.0276 1.3122 1.4568 1.4997 1.3677 1.4104 1.4081 1.4418 1.0802 1.0996 1.0986 1.0999 1.3961 1.0858 1.3938 1.091 1.3631 1.0814 1.3976 1.0896 1.4002 1.09 1.076 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 3 3 6 2 3 3 5 1 1 4 2 2 9 5 5 11 4 4 4 18 18 19 6 6 12 6 6 13 7 7 14 9 9 15 10 10 15 1 1 11 12 12 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 6 17 17 4 5 8 8 4 7 7 9 10 10 11 16 16 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 15 25 25 11 26 26 13 27 27 92.8132 116.2528 119.5075 115.7157 121.4803 114.931 126.7722 118.2968 119.1318 110.1722 130.6934 117.1793 122.2246 120.4753 113.0283 125.1947 121.7756 112.1994 111.5019 111.5515 106.8911 105.9618 108.4424 119.1798 121.0374 119.7808 119.2323 120.0647 120.7031 113.5469 121.5096 124.9435 120.6654 119.4459 119.8885 120.7153 119.4974 119.7873 110.4374 121.3265 128.2358 119.7298 120.1874 120.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 5 5 6 17 3 3 17 17 2 2 3 3 8 8 3 3 3 5 5 5 1 1 4 4 2 2 10 10 2 2 9 9 5 5 16 16 6 6 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 14 14 3 3 6 6 6 6 4 4 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 7 11 26 4 4 9 10 9 10 5 8 1 7 1 7 18 19 20 18 19 20 11 16 11 16 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 1 26 1 26 13 27 13 27 12 27 12 27 179.899 0.4299 -0.391 179.7924 169.9213 23.3007 -163.094 20.8865 -15.1976 168.7828 175.8628 -4.181 -22.7922 156.5505 157.2477 -23.4096 170.1014 -70.0275 51.3827 -9.9438 109.9274 -128.6624 -0.3593 179.2085 -179.7477 -0.1799 -175.55 3.9411 0.543 -179.9659 175.6061 -4.3789 -0.2851 179.7299 0.0701 -179.9719 -179.5145 0.4435 -0.4812 179.676 -179.9788 0.1784 -0.0392 -179.9881 179.9457 -0.0032 0.2565 -179.9429 -179.6998 0.1008 0.1633 -179.8364 -179.9945 0.0058 0.1015 -179.8988 -179.9498 0.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6238 LenP2D= 20373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.79D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00508 0.00932 0.01251 0.01548 0.01716 0.01752 0.01918 0.01947 0.01962 0.02043 0.02071 0.02083 0.02102 0.02110 0.02124 0.02131 0.02137 0.02243 0.02275 0.04273 0.04751 0.06997 0.07209 0.15585 0.15767 0.15981 0.16000 0.16000 0.16000 0.16001 0.16001 0.16018 0.16068 0.16178 0.16480 0.21995 0.22002 0.22101 0.22549 0.23633 0.24765 0.24927 0.24966 0.25465 0.25960 0.26759 0.27407 0.30879 0.32488 0.33705 0.33802 0.34120 0.34715 0.34827 0.34872 0.35219 0.35354 0.35848 0.36085 0.36553 0.38232 0.39135 0.40099 0.41485 0.41677 0.43495 0.44674 0.45367 0.46010 0.47562 0.48657 0.51088 0.56051 0.63979 RFO step: Lambda=-2.25139000D-08. 1 2 0.00064195 0.00000024 0.00000025 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.43785 3.39259 2.58872 2.66792 1.94153 2.51735 2.75056 2.87350 2.64231 2.68593 2.68417 2.72056 2.06469 2.07607 2.09571 2.09564 2.66468 2.07508 2.66360 2.06460 2.61930 2.06498 2.67351 2.07094 2.67586 2.07126 2.05745 2.06919 1.57454 2.10654 2.11805 2.05859 2.07702 2.03620 2.14801 2.09897 2.09099 1.92495 2.26725 2.07009 2.11983 2.09326 1.99239 2.15289 2.13791 1.95086 1.94071 1.94053 1.87221 1.87278 1.88328 2.09325 2.09546 2.09447 2.08315 2.07719 2.12285 1.97792 2.15392 2.15134 2.10317 2.08361 2.09641 2.11368 2.07851 2.09099 1.95498 2.07766 2.25054 2.07985 2.10094 2.10239 -3.14129 0.00007 0.00006 -3.14158 3.14060 -0.00007 3.14073 -0.00106 -0.00176 3.13964 3.14091 -0.00051 0.00140 -3.13990 -3.14036 0.00152 -3.13779 -1.04595 1.05295 0.00398 2.09582 -2.08846 -0.00017 -3.14124 3.14115 0.00008 3.14150 0.00010 0.00010 -3.14131 -3.14148 -0.00001 -0.00008 3.14139 0.00022 -3.14142 3.14130 -0.00034 -0.00005 3.14159 3.14136 -0.00019 0.00001 -3.14158 -3.14146 0.00014 -0.00016 3.14148 3.14148 -0.00006 -0.00002 3.14154 3.14152 -0.00010 0.00004 -3.14152 -3.14156 0.00007 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00014 0.00008 -0.00019 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00027 -0.00065 -0.00065 -0.00076 0.00023 0.00013 0.00001 0.00013 -0.00024 -0.00026 -0.00035 -0.00038 -0.00119 -0.00114 -0.00104 -0.00107 -0.00101 -0.00092 0.00001 -0.00005 0.00004 -0.00003 -0.00018 -0.00023 -0.00007 -0.00012 0.00015 0.00022 0.00004 0.00011 -0.00002 -0.00002 0.00005 0.00004 0.00003 0.00000 0.00008 0.00005 0.00002 0.00000 -0.00005 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00007 0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00004 0.00001 -0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00008 0.00004 0.00002 -0.00006 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00009 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00008 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00014 -0.00023 0.00001 0.00009 -0.00012 -0.00016 -0.00009 -0.00004 -0.00005 0.00000 -0.00007 -0.00009 -0.00036 -0.00025 -0.00034 -0.00023 0.00066 0.00068 0.00065 0.00064 0.00066 0.00063 0.00038 0.00011 0.00028 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00039 -0.00022 -0.00012 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00020 0.00011 0.00004 -0.00005 0.00006 0.00003 0.00003 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00006 0.00007 0.00004 -0.00006 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00009 0.00008 0.00004 0.00004 -0.00008 -0.00006 0.00006 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00009 -0.00006 -0.00001 -0.00006 0.00017 0.00010 -0.00020 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00009 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00016 -0.00023 0.00001 0.00009 0.00015 -0.00081 -0.00074 -0.00081 0.00019 0.00013 -0.00006 0.00004 -0.00059 -0.00051 -0.00069 -0.00061 -0.00053 -0.00046 -0.00039 -0.00043 -0.00036 -0.00029 0.00040 0.00006 0.00032 -0.00002 -0.00015 -0.00021 -0.00009 -0.00015 0.00014 0.00019 0.00007 0.00013 -0.00040 -0.00024 -0.00007 0.00009 0.00001 0.00000 0.00007 0.00006 0.00003 0.00000 -0.00003 -0.00006 0.00021 0.00012 0.00005 -0.00004 0.00009 0.00007 0.00010 0.00008 -0.00011 -0.00008 -0.00008 -0.00006 3.43781 3.39257 2.58866 2.66799 1.94157 2.51729 2.75063 2.87345 2.64228 2.68592 2.68414 2.72059 2.06471 2.07611 2.09570 2.09566 2.66470 2.07509 2.66362 2.06460 2.61932 2.06498 2.67352 2.07094 2.67587 2.07126 2.05745 2.06920 1.57451 2.10658 2.11810 2.05851 2.07710 2.03625 2.14805 2.09889 2.09092 1.92501 2.26725 2.07009 2.11979 2.09330 1.99235 2.15298 2.13785 1.95085 1.94064 1.94070 1.87231 1.87259 1.88327 2.09323 2.09548 2.09447 2.08314 2.07721 2.12283 1.97789 2.15384 2.15146 2.10317 2.08361 2.09641 2.11367 2.07852 2.09100 1.95502 2.07760 2.25056 2.07986 2.10094 2.10238 -3.14145 -0.00016 0.00007 -3.14150 3.14076 -0.00088 3.13998 -0.00186 -0.00157 3.13977 3.14085 -0.00047 0.00081 -3.14041 -3.14105 0.00091 -3.13832 -1.04641 1.05256 0.00355 2.09546 -2.08875 0.00022 -3.14118 3.14147 0.00007 3.14135 -0.00011 0.00001 -3.14145 -3.14135 0.00018 -0.00001 3.14152 -0.00018 3.14153 3.14123 -0.00025 -0.00004 3.14159 3.14143 -0.00013 0.00004 -3.14157 -3.14149 0.00008 0.00005 -3.14158 3.14153 -0.00010 0.00006 -3.14158 -3.14156 -0.00002 -0.00006 3.14158 3.14155 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.002789 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.053775e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 5 14 3 6 17 4 5 8 7 9 10 11 16 18 19 20 12 21 13 22 14 23 15 24 15 25 26 27 1.8192 1.7953 1.3699 1.4118 1.0274 1.3321 1.4555 1.5206 1.3982 1.4213 1.4204 1.4397 1.0926 1.0986 1.109 1.109 1.4101 1.0981 1.4095 1.0925 1.3861 1.0927 1.4148 1.0959 1.416 1.0961 1.0888 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 3 3 6 2 3 3 5 1 1 4 2 2 9 5 5 11 4 4 4 18 18 19 6 6 12 6 6 13 7 7 14 9 9 15 10 10 15 1 1 11 12 12 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 6 17 17 4 5 8 8 4 7 7 9 10 10 11 16 16 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 15 25 25 11 26 26 13 27 27 90.2146 120.6961 121.3552 117.9487 119.0045 116.6659 123.0718 120.2623 119.8047 110.2913 129.904 118.6076 121.4572 119.9352 114.1553 123.3515 122.4932 111.7763 111.1943 111.1841 107.2699 107.3027 107.9038 119.9346 120.0613 120.0041 119.3558 119.014 121.6302 113.3265 123.4106 123.2629 120.5025 119.3823 120.1152 121.105 119.0898 119.8052 112.0124 119.0411 128.9465 119.1669 120.3749 120.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 14 14 5 5 6 17 3 3 17 17 2 2 3 3 8 8 3 3 3 5 5 5 1 1 4 4 2 2 10 10 2 2 9 9 5 5 16 16 6 6 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 14 14 3 3 6 6 6 6 4 4 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 7 11 26 4 4 9 10 9 10 5 8 1 7 1 7 18 19 20 18 19 20 11 16 11 16 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 1 26 1 26 13 27 13 27 12 27 12 -179.9826 0.0039 0.0032 -179.9995 179.9434 -0.0038 179.9503 -0.0606 -0.1008 179.8883 179.9609 -0.0291 0.0803 -179.9031 -179.9294 0.0872 -179.7823 -59.9287 60.3295 0.2281 120.0816 -119.6602 -0.01 -179.98 179.9747 0.0047 179.9949 0.0057 0.0057 -179.9836 -179.9936 -0.0004 -0.0047 179.9885 0.0128 180.01 179.9831 -0.0197 -0.0027 179.9999 179.9866 -0.0108 0.0007 -179.9991 -179.9923 0.0079 -0.0094 -180.0064 179.9933 -0.0036 -0.0014 -180.0031 -180.004 -0.0057 0.0024 180.0041 180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.247602 0.000000 2.928636 1.368340 0.000000 2.765910 2.338660 1.312157 0.000000 1.746611 3.627094 2.335706 1.456789 0.000000 4.940854 1.435873 2.381648 3.602396 4.703681 0.000000 2.562945 4.864496 3.629685 2.567275 1.367671 5.987895 0.000000 4.110351 2.925932 2.515288 1.499651 2.538194 4.342242 3.108988 0.000000 6.334559 2.429195 3.638363 4.729571 5.960306 1.410385 7.191651 5.160149 0.000000 4.630053 2.490120 2.826411 4.137131 4.888440 1.408090 6.201476 5.212283 2.446696 0.000000 2.553220 5.951386 4.621483 3.770327 2.343546 6.927998 1.441834 4.506666 8.224044 6.884994 0.000000 7.254453 3.710500 4.793275 5.979163 7.107068 2.420428 8.366400 6.526392 1.396142 2.805242 9.297416 0.000000 5.841037 3.748182 4.214508 5.524992 6.242980 2.417094 7.538823 6.564717 2.804070 1.393817 8.147639 2.419649 0.000000 1.734786 5.811780 4.451862 3.935437 2.521420 6.591026 2.346750 5.007312 7.965340 6.295704 1.363097 8.909515 7.469450 0.000000 7.052891 4.229671 5.030692 6.317404 7.234630 2.796754 8.524753 7.134355 2.427514 2.428362 9.271317 1.397591 1.400195 8.700429 0.000000 3.617022 5.236147 4.155767 2.948467 2.177255 6.457010 1.080230 2.976215 7.539353 6.857512 2.210460 8.784016 8.209483 3.350970 9.085579 0.000000 4.969174 1.027596 2.076878 2.601102 4.031339 2.097174 5.114619 2.636355 2.563196 3.371975 6.350615 3.953981 4.512407 6.409817 4.750499 5.279135 0.000000 4.283040 3.984251 3.397518 2.168942 2.626582 5.400713 2.728111 1.099641 6.256319 6.184295 4.101459 7.619628 7.558756 4.827351 8.193897 2.351093 3.731008 0.000000 4.824185 3.121764 2.939388 2.159538 3.210445 4.426264 3.642189 1.098599 5.049809 5.421052 5.074824 6.413239 6.703141 5.670378 7.134569 3.320673 2.582870 1.765827 0.000000 4.690714 2.847987 2.835645 2.161153 3.325909 4.261806 4.023429 1.099909 4.931886 5.255552 5.355202 6.310417 6.562023 5.738611 7.018109 3.943394 2.439495 1.756197 1.783606 0.000000 6.841415 2.649964 3.973474 4.851654 6.208368 2.178803 7.356776 4.958104 1.085763 3.435385 8.515946 2.152653 3.889792 8.414213 3.407649 7.559454 2.346193 6.044010 4.722496 4.624749 0.000000 3.678988 2.734960 2.526268 3.752029 4.213933 2.170768 5.513044 5.036047 3.434123 1.091002 6.035528 3.896233 2.164688 5.329214 3.419842 6.284586 3.731599 5.892728 5.386275 5.202639 4.337706 0.000000 3.606885 6.960528 5.649438 4.724918 3.349238 7.964604 2.208685 5.279190 9.237510 7.941393 1.081448 10.325409 9.194316 2.171686 10.313543 2.575897 7.294596 4.718727 5.774260 6.152489 9.490256 7.094362 0.000000 8.306497 4.578790 5.749413 6.874183 8.069282 3.408062 9.301536 7.270451 2.152244 3.894848 10.289518 1.089609 3.407486 9.953749 2.158286 9.650990 4.642583 8.368574 7.068751 6.988084 2.471086 4.985841 11.304957 0.000000 6.006712 4.635058 4.878310 6.163067 6.679273 3.405285 7.945274 7.333930 3.894031 2.151008 8.379229 3.406720 1.089970 7.558344 2.159844 8.706582 5.476209 8.272164 7.534386 7.391401 4.979739 2.487576 9.409940 4.306704 0.000000 2.471451 6.695680 5.349106 4.953495 3.571946 7.355903 3.388455 6.067516 8.752561 6.896266 2.197982 9.604826 7.967860 1.075959 9.265693 4.346099 7.362666 5.883065 6.740359 6.763208 9.278252 5.865558 2.648751 10.670967 7.918479 0.000000 7.986800 5.316047 6.095339 7.388533 8.263841 3.883436 9.549222 8.220164 3.411049 3.410615 10.242637 2.159045 2.160280 9.614083 1.086684 10.131005 5.818219 9.279768 8.203320 8.096649 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6.047829 6.041808 9.637958 7.417970 0.000000 8.485568 4.603459 5.829446 6.931724 8.197858 3.441109 9.499391 7.151730 2.169261 3.929682 10.550289 1.095894 3.437908 10.230142 2.181365 9.812391 4.694330 8.242461 6.828503 6.834427 2.496886 5.022031 11.603567 0.000000 6.180653 4.631492 4.915371 6.234313 6.859017 3.432852 8.243406 7.309152 3.916723 2.165711 8.768398 3.435785 1.096063 7.931706 2.179288 8.994256 5.503678 8.298429 7.359101 7.364768 5.014810 2.515517 9.852660 4.346609 0.000000 2.511199 6.817133 5.448802 5.011222 3.620869 7.588023 3.416990 6.177806 8.994349 7.205603 2.236921 9.917543 8.340211 1.088757 9.637751 4.395550 7.437825 6.019688 6.865134 6.861799 9.467594 6.181184 2.670648 10.981215 8.329577 0.000000 8.189073 5.343867 6.177084 7.478007 8.451251 3.932443 9.843264 8.165626 3.445092 3.451289 10.619611 2.183379 2.185390 9.983229 1.094969 10.406401 5.879205 9.249572 8.009457 8.015651 4.350616 4.364158 11.711363 2.518295 2.515865 10.525597 0.000000 1.3883261 0.2365780 0.2023958 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6191 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -970.802535405486 -970.825749820646 -0.023214415160 -971.006351592580 -0.180601771934 -970.587027357486 0.419324235094 -971.095405402655 -0.508378045169 -971.129702320838 -0.034296918183 -971.131363384979 -0.001661064141 -971.131431379398 -0.000067994420 -971.131487432303 -0.000056052904 -971.131491325876 -0.000003893573 -971.131521806580 -0.000030480705 -971.131521798861 0.000000007719 -971.131521986675 -0.000000187814 -971.131522139411 -0.000000152736 -971.131522187290 -0.000000047879 -971.131522189054 -0.000000001764 -971.131522189105 -0.000000000051 -971.131522189127 -0.000000000022 -971.131522189141 -0.000000000015 -971.131522189 19 9.679144929580e+02 -4.245284258968e+03 1.322707304194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08925055e-01 1.10997723e+00 -1.92223989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033258003 -0.032814605 0.016887560 -0.008360234 -0.006958580 -0.014561274 -0.004206837 -0.008595045 0.007969504 0.012633660 -0.002444069 -0.002593466 -0.015917701 0.012915712 0.000612218 0.009586293 0.016228712 0.008489353 0.025447433 0.000216810 -0.004585816 0.001267415 0.008727105 0.001427025 0.001856788 -0.001128039 0.000781738 0.013116492 -0.002213408 0.001554250 0.011582973 0.023433346 -0.009389844 -0.009022758 0.006857067 -0.001781381 -0.001847461 -0.008474058 -0.001060874 0.009330938 -0.009759472 -0.000618626 -0.009166341 -0.006865538 -0.000916916 0.000728826 0.008299807 -0.002437007 -0.000823879 0.003610575 0.003353551 0.001091090 -0.002402575 -0.000652284 -0.003577465 0.004473650 -0.004432257 -0.004753101 0.001670213 0.003204681 0.001294774 0.007843053 0.000426709 0.001956845 0.001571500 0.000150896 0.007734168 -0.001795844 -0.002038275 -0.003707918 0.002234117 -0.000626331 0.000362166 -0.003915819 -0.000003865 0.001880200 -0.008012332 0.001372360 -0.005228361 -0.002702283 -0.000531628 0.033258003 0.009076361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.145592339557 -971.145615919179 -0.000023579622 -971.145616020697 -0.000000101518 -971.145616018010 0.000000002687 -971.145616054588 -0.000000036577 -971.145616057019 -0.000000002432 -971.145616057071 -0.000000000052 -971.145616057078 -0.000000000006 -971.145616057079 -0.000000000002 -971.145616057 9 9.671704320303e+02 -4.217701524429e+03 1.309308781639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.108921 -14.060195 -14.034603 -9.952008 -9.949322 -9.938110 -9.924082 -9.915714 -9.909641 -9.909206 -9.905669 -9.904923 -9.901853 -9.896429 -9.895505 -7.710079 -5.732054 -5.727222 -5.721616 -0.941757 -0.812342 -0.790477 -0.753730 -0.693861 -0.672386 -0.669469 -0.655435 -0.645730 -0.580320 -0.558269 -0.529078 -0.513192 -0.494531 -0.477936 -0.461415 -0.431178 -0.430092 -0.407153 -0.394114 -0.391363 -0.381852 -0.370592 -0.365843 -0.355246 -0.351514 -0.335992 -0.334996 -0.314428 -0.310671 -0.302509 -0.298059 -0.258063 -0.234177 -0.222773 -0.221806 -0.213375 -0.164532 -0.077362 -0.033597 -0.018594 0.002863 0.010019 0.037279 0.042126 0.052739 0.095587 0.101445 0.109537 0.119691 0.122502 0.128167 0.136784 0.137952 0.149005 0.152553 0.163230 0.165753 0.170880 0.177978 0.209758 0.212171 0.225215 0.234060 0.236647 0.251324 0.266983 0.276039 0.280451 0.295984 0.296327 0.298136 0.304747 0.321651 0.328799 0.334334 0.337383 0.345344 0.346997 0.360977 0.363739 0.364423 0.375459 0.384772 0.390964 0.391840 0.400161 0.400255 0.412389 0.414907 0.420848 0.427229 0.439084 0.441558 0.456888 0.472411 0.477791 0.479107 0.485088 0.517379 0.545657 0.565001 0.575530 0.586721 0.602919 0.606176 0.614876 0.626680 0.632962 0.648184 0.648355 0.661923 0.678289 0.703796 0.719144 0.821435 0.851250 0.859005 0.867582 0.895718 0.901593 0.912036 0.930016 0.950646 0.963833 1.000405 1.005342 1.029593 1.050541 1.065747 1.086506 1.103563 1.124326 1.142398 1.162458 1.189514 1.223313 1.268337 1.289315 1.320453 1.402042 1.425096 1.482875 1.544196 5.100327 5.135365 5.257444 7.450944 22.279309 22.342946 22.465511 22.544303 22.561345 22.574451 22.605171 22.637824 22.673628 22.681889 22.740511 22.772908 31.479445 31.556986 191.710667 121.095977 22.045402 22.046061 15.955648 15.956729 15.954343 15.955623 15.955643 15.955506 15.956075 15.955250 15.956392 15.956166 15.956343 15.954975 18.392601 17.454600 17.460710 17.470693 2.010742 1.731995 1.710736 1.635615 1.616778 1.615505 1.895312 1.632080 1.776844 1.621291 1.500704 1.616017 1.555285 1.408650 1.373792 1.317824 1.380930 1.378377 1.021819 1.279859 1.348280 1.283017 1.188131 1.211854 1.479889 1.302651 1.595654 1.094458 1.412470 1.128795 1.712698 1.566626 1.238748 1.932047 1.219106 1.509995 1.291264 1.554641 1.696867 1.371536 1.572467 1.721156 2.038676 1.486242 1.517558 2.029164 1.229167 1.286025 1.737443 1.248457 1.443903 1.512626 1.172264 1.160958 1.240614 1.291191 1.842805 1.169163 1.396472 1.251875 1.263493 1.757705 1.101683 1.316212 1.290994 1.178010 1.550819 1.254483 1.292003 1.619668 1.305918 1.530793 1.578054 1.374780 1.397256 1.352497 1.745792 1.960930 1.344190 1.480879 1.469038 1.890532 1.626973 1.561990 1.637705 1.545309 2.300325 1.529161 1.936895 1.536358 2.134743 1.559217 2.182564 2.433252 2.727836 2.399141 1.504433 2.243967 2.208959 2.365133 2.707008 2.371078 2.455645 1.998342 2.195448 2.123995 2.668664 3.121939 2.519337 2.450206 2.248791 1.996842 2.279366 2.147361 2.793454 2.956298 2.585661 2.777163 2.869594 2.868371 2.891971 2.937872 2.920887 2.934457 2.974446 2.902920 2.923313 2.981308 2.538958 2.634655 2.628938 2.707655 2.856491 2.595001 2.714522 2.681823 2.643721 2.672136 2.658190 2.933056 2.904213 3.836906 2.952212 4.007012 13.838597 13.890126 13.873065 29.789009 57.411117 57.410928 57.406215 57.408706 57.405706 57.407682 57.393663 57.391871 57.394331 57.391107 57.386515 57.381001 80.092679 80.044294 495.284232 9.671704320303D+02 PT1867.200S 2018-04-15T22:18:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C H H H H H H H H H H H H 0.319780 -0.420167 -0.025888 0.174167 -0.216991 0.443422 -0.303596 -0.800718 -0.434964 -0.350045 -0.155400 -0.199883 -0.199551 -0.547941 -0.265329 0.250767 0.278252 0.261007 0.241011 0.242237 0.224106 0.279787 0.246712 0.226039 0.228932 0.273411 0.230844 0.00000 -9.93811 -9.92408 -9.91571 -9.90964 -9.90921 -9.90567 -9.90492 -9.90185 -9.89643 -9.89551 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22730 0.97844 1.00674 1.09788 0.85759 1.79474 1.79346 1.80662 0.21061 0.21116 0.20958 0.66236 0.64175 0.80377 0.42324 0.41681 0.84712 1.15911 0.83112 0.82276 0.75880 0.92859 0.97019 1.20170 0.11196 0.18628 0.47589 1.15982 0.83016 0.89272 0.78606 0.86050 1.13387 0.89109 -0.04397 0.24557 0.27820 1.17432 0.81414 0.76071 0.31566 0.87515 0.88148 0.82569 -0.05101 -0.03105 0.20822 1.17443 0.81389 0.74329 0.67778 0.93706 0.80891 0.83094 -0.01043 -0.05994 0.29862 1.17440 0.81413 0.77067 0.28055 0.84312 0.92680 0.80247 -0.08886 -0.18639 0.19473 1.17436 0.81413 0.74948 0.52289 0.89047 0.93107 0.79851 0.01576 0.14693 0.25143 1.17417 0.81433 0.72226 0.71283 0.94368 0.87325 0.92326 0.27818 0.15039 0.20283 1.17433 0.81418 0.74622 0.53438 0.90657 0.92117 0.80328 0.07872 0.16915 0.27341 1.17434 0.81415 0.75074 0.53475 0.95041 0.89716 0.78134 0.11640 0.10630 0.24254 1.17441 0.81421 0.75786 0.45236 0.93651 0.88603 0.78851 0.13378 -0.04775 0.24617 1.17443 0.81417 0.75719 0.51189 0.92591 0.92166 0.75341 0.07935 0.00882 0.24494 1.17443 0.81414 0.75655 0.52457 0.91230 0.94022 0.74655 -0.06305 0.13755 0.24902 1.17444 0.81418 0.75608 0.63925 0.81634 0.96130 0.81463 0.06404 0.17158 0.31021 1.17439 0.81421 0.75244 0.52636 0.92832 0.90768 0.77462 0.11998 0.01219 0.25686 0.51360 0.25158 0.49651 0.20954 0.51118 0.23582 0.50540 0.25663 0.50538 0.25630 0.51524 0.27077 0.51062 0.21265 0.51170 0.24611 0.51630 0.26167 0.51599 0.26037 0.50774 0.23041 0.51585 0.25745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C H H H H H H H H H H H H 0.269738 -0.446421 -0.034020 0.226685 -0.214559 0.468397 -0.295019 -0.795193 -0.421416 -0.368127 -0.142101 -0.191771 -0.192289 -0.522047 -0.267059 0.234821 0.293951 0.253000 0.237971 0.238327 0.213992 0.276729 0.242187 0.222031 0.223635 0.261857 0.226702 0.00000 2.51952966e-01 1.20773888e+00 2.36558632e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6404 3.0698 0.0601 3.1364 -83.3256 -80.3109 -103.4029 -0.1190 -0.2708 0.4360 5.6876 8.7022 -14.3898 -0.1190 -0.2708 0.4360 -33.5714 30.3572 11.0937 -15.3285 4.1573 2.6976 -17.9742 13.6630 2.7050 0.1407 -5202.2744 -1011.9340 -125.7945 39.5356 24.7514 55.7313 -9.6703 45.2915 -14.3263 -1007.2509 -1137.8418 -218.1582 3.1316 10.4610 28.7168 0 -971.1456161 5.147E-9 1.859E-5 4.2285604,6.4698852,-10.6984455,-0.0884685,-0.2013352,0.3241355 C01 [X(C12H12N2S1)] 0.251953 1.2077389 0.0236559 @ -0.000008742 -0.000003729 0.000010153 0.000062576 -0.000029098 -0.000017866 0.000008781 0.000044384 0.000007866 -0.000060825 -0.000011207 -0.000021607 0.000050871 -0.000035304 -0.000011487 -0.000047567 -0.000016409 0.000002744 -0.000028807 0.000018421 0.000018780 -0.000001873 -0.000036728 -0.000000210 0.000018574 0.000013317 -0.000001675 0.000022454 0.000026438 -0.000003032 0.000031212 -0.000018741 -0.000016068 -0.000007580 0.000006483 0.000001751 -0.000007952 -0.000010843 0.000001548 -0.000037556 -0.000002974 0.000003332 -0.000006517 0.000004420 -0.000001429 0.000017361 -0.000000455 0.000002523 -0.000009862 0.000016682 0.000007841 0.000013307 0.000002223 0.000012103 -0.000003416 -0.000004076 -0.000003051 0.000008161 0.000016239 0.000004493 0.000001561 0.000006538 0.000003291 -0.000002296 -0.000001535 0.000002458 0.000001714 0.000010501 -0.000001474 -0.000001388 0.000007333 0.000001290 -0.000004306 0.000002111 0.000000558 -0.000003104 -0.000007746 -0.000000323 -0.000004783 0.000003756 -0.000002512 204.20679999999993 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286970 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22654.inp" -scrdir="/scratch/" chk=000286970-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 000286970 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000029 0.012517 0.002711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.317856e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.0766995835 182 420 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.339103 0.000000 2.982976 1.369890 0.000000 2.839098 2.328265 1.332123 0.000000 1.819230 3.642015 2.373496 1.455534 0.000000 5.079139 1.411803 2.417510 3.626062 4.789974 0.000000 2.651225 4.902267 3.718338 2.585508 1.398249 6.130253 0.000000 4.258627 2.827148 2.509474 1.520591 2.581002 4.237450 3.128110 0.000000 6.483331 2.436178 3.698335 4.764018 6.052185 1.421331 7.336769 5.034031 0.000000 4.786728 2.470574 2.852562 4.184542 5.022640 1.420402 6.419954 5.161175 2.460209 0.000000 2.647560 6.021778 4.722943 3.799812 2.382268 7.120180 1.439658 4.548498 8.418972 7.168968 0.000000 7.431748 3.728810 4.867783 6.038634 7.240926 2.451280 8.573856 6.423263 1.410089 2.833804 9.567639 0.000000 6.017874 3.745754 4.260969 5.592513 6.408801 2.442794 7.807041 6.519198 2.820665 1.409516 8.494631 2.441157 0.000000 1.795281 5.913533 4.546151 3.981528 2.560683 6.799718 2.360955 5.098239 8.180515 6.580144 1.386075 9.190779 7.809317 0.000000 7.244194 4.248919 5.104541 6.395912 7.404460 2.837477 8.790764 7.071301 2.452562 2.460483 9.612374 1.414760 1.416003 9.038703 0.000000 3.711474 5.230613 4.230587 2.939736 2.197415 6.563889 1.092587 2.917458 7.645326 7.052607 2.226283 8.958661 8.459664 3.383484 9.329286 0.000000 5.038169 1.027413 2.096873 2.566587 4.011236 2.099622 5.103592 2.457716 2.596268 3.381148 6.365828 4.001003 4.541125 6.464456 4.801847 5.217870 0.000000 4.486378 3.905925 3.407954 2.181429 2.672220 5.317707 2.682126 1.098611 6.131497 6.174256 4.111171 7.521841 7.553419 4.933361 8.154684 2.129147 3.548711 0.000000 4.890467 2.846155 2.858820 2.182067 3.316944 4.171600 3.887349 1.109002 4.790146 5.216839 5.280361 6.177516 6.508014 5.801153 6.929948 3.640580 2.294124 1.777703 0.000000 4.889335 2.850754 2.861091 2.181910 3.314303 4.177016 3.882139 1.108964 4.795834 5.222193 5.275246 6.183494 6.513799 5.797656 6.936035 3.633790 2.299685 1.778047 1.793276 0.000000 6.972524 2.663110 4.030636 4.865168 6.262288 2.188519 7.441511 4.793327 1.098087 3.455647 8.643127 2.177782 3.918751 8.576302 3.446214 7.593836 2.375996 5.859747 4.438734 4.444055 0.000000 3.828148 2.698575 2.514555 3.786428 4.344396 2.171760 5.731946 5.007976 3.443391 1.092538 6.326446 3.926197 2.189883 5.620513 3.457857 6.482253 3.717216 5.920178 5.202885 5.207612 4.349045 0.000000 3.703144 7.045833 5.774530 4.773651 3.408492 8.183108 2.235884 5.331785 9.460667 8.260410 1.092738 10.633450 9.587329 2.185580 10.701388 2.628312 7.323002 4.720759 6.047829 6.041808 9.637958 7.417970 0.000000 8.485568 4.603459 5.829446 6.931724 8.197858 3.441109 9.499391 7.151730 2.169261 3.929682 10.550289 1.095895 3.437908 10.230142 2.181366 9.812391 4.694330 8.242461 6.828503 6.834427 2.496886 5.022031 11.603567 0.000000 6.180653 4.631492 4.915372 6.234313 6.859017 3.432852 8.243406 7.309151 3.916723 2.165711 8.768398 3.435785 1.096063 7.931706 2.179287 8.994256 5.503678 8.298429 7.359100 7.364768 5.014809 2.515517 9.852660 4.346609 0.000000 2.511199 6.817133 5.448802 5.011222 3.620869 7.588023 3.416990 6.177806 8.994348 7.205604 2.236921 9.917542 8.340211 1.088757 9.637751 4.395549 7.437826 6.019688 6.865134 6.861799 9.467594 6.181185 2.670647 10.981215 8.329577 0.000000 8.189073 5.343867 6.177084 7.478007 8.451250 3.932443 9.843264 8.165626 3.445092 3.451289 10.619612 2.183379 2.185390 9.983229 1.094969 10.406401 5.879205 9.249572 8.009457 8.015651 4.350616 4.364158 11.711363 2.518294 2.515864 10.525597 0.000000 C12H12N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:8,15,12,13,11,9,10,7,14,4,6,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:27SNN2C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5;s4;s6;s6;s7;s9;s10;s1s11;s12s13;s7;s2;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3883261 0.2365780 0.2023958 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= 7021 NPrTT= 35330 LenC2= 6191 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -970.830197442620 -970.826213090691 0.003984351928 -970.999823511518 -0.173610420827 -970.649129024149 0.350694487369 -971.115208221254 -0.466079197105 -971.140735753615 -0.025527532360 -971.145091241869 -0.004355488254 -971.145530736248 -0.000439494379 -971.145590996112 -0.000060259864 -971.145597700637 -0.000006704525 -971.145595135815 0.000002564822 -971.145594740793 0.000000395022 -971.145595399130 -0.000000658337 -971.145595494943 -0.000000095813 -971.145595624897 -0.000000129954 -971.145595627270 -0.000000002373 -971.145595627385 -0.000000000116 -971.145595627422 -0.000000000037 -971.145595627401 0.000000000021 -971.145595627 19 9.671705235343e+02 -4.217701700249e+03 1.309308881504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 1.42D+03 3.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 3.25D+02 3.92D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.08D+00 1.19D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 5.64D-04 2.72D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.22D-07 3.28D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 6.80D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.38D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.376 -2.545 169.746 0.007 -0.036 65.545 708.125 -9.738 362.201 0.001 -0.121 97.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1241.400S 2018-04-15T22:23:42.000+02:00 -88.10892 -14.06019 -14.03460 -9.95201 -9.94932 -9.93811 -9.92408 -9.91571 -9.90964 -9.90920 -9.90567 -9.90492 -9.90185 -9.89643 -9.89550 -7.71008 -5.73205 -5.72722 -5.72162 -0.94175 -0.81234 -0.79048 -0.75373 -0.69386 -0.67239 -0.66947 -0.65543 -0.64573 -0.58032 -0.55827 -0.52908 -0.51319 -0.49453 -0.47793 -0.46141 -0.43118 -0.43009 -0.40715 -0.39411 -0.39136 -0.38185 -0.37059 -0.36584 -0.35524 -0.35151 -0.33599 -0.33500 -0.31443 -0.31067 -0.30251 -0.29806 -0.25806 -0.23417 -0.22277 -0.22180 -0.21337 -0.16453 -0.07736 -0.03360 -0.01859 0.00287 0.01002 0.03728 0.04213 0.05276 0.09559 0.10145 0.10954 0.11970 0.12250 0.12817 0.13678 0.13795 0.14901 0.15255 0.16323 0.16576 0.17088 0.17798 0.20976 0.21217 0.22521 0.23406 0.23666 0.25133 0.26698 0.27604 0.28045 0.29598 0.29633 0.29814 0.30475 0.32165 0.32880 0.33433 0.33739 0.34534 0.34700 0.36098 0.36374 0.36442 0.37546 0.38478 0.39096 0.39184 0.40016 0.40026 0.41237 0.41491 0.42084 0.42723 0.43909 0.44156 0.45689 0.47242 0.47779 0.47912 0.48509 0.51738 0.54567 0.56502 0.57553 0.58673 0.60292 0.60618 0.61488 0.62669 0.63297 0.64820 0.64835 0.66191 0.67830 0.70380 0.71914 0.82144 0.85124 0.85900 0.86757 0.89572 0.90159 0.91204 0.93001 0.95065 0.96383 1.00040 1.00534 1.02959 1.05054 1.06574 1.08650 1.10356 1.12432 1.14240 1.16246 1.18951 1.22331 1.26834 1.28932 1.32045 1.40204 1.42510 1.48287 1.54420 5.10033 5.13537 5.25743 7.45094 22.27931 22.34295 22.46551 22.54430 22.56135 22.57445 22.60517 22.63782 22.67363 22.68189 22.74051 22.77291 31.47945 31.55699 191.71067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C H H H H H H H H H H H H 0.269754 -0.446424 -0.034025 0.226722 -0.214640 0.468427 -0.294978 -0.795181 -0.421409 -0.368146 -0.142090 -0.191759 -0.192280 -0.522056 -0.267075 0.234807 0.293951 0.252991 0.237965 0.238324 0.213994 0.276719 0.242187 0.222030 0.223632 0.261856 0.226705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C C C C C 0.269754 -0.152473 -0.034025 0.226722 -0.214640 0.468427 -0.060171 -0.065902 -0.207415 -0.091427 0.100097 0.030271 0.031352 -0.260200 -0.040370 0.00000 -2.13011358e-01 1.21540136e+00 4.66317924e-04 3.45375711e+02 -2.54537734e+00 1.69746369e+02 6.74384001e-03 -3.55020440e-02 6.55450770e+01 -7.8156 -5.4434 -0.0007 0.0017 0.0023 3.5489 31.5056 45.1054 56.2790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4899 45.0679 56.2637 75.0997 124.0873 149.9497 167.6913 236.4885 244.1556 308.8614 312.3719 370.0547 408.0156 439.7124 493.9502 502.0604 517.9310 560.8854 563.7495 594.8882 611.3411 621.3531 681.8404 692.2075 694.1970 707.8294 758.7032 810.3324 813.6800 831.7359 858.6877 898.9908 902.4436 927.6556 964.4028 981.4409 988.6303 1014.8572 1020.3419 1027.7312 1062.1936 1080.8061 1092.5669 1139.2862 1169.1682 1177.9166 1221.0625 1270.2971 1302.7455 1322.7363 1349.3545 1386.6723 1391.5816 1433.2769 1461.8668 1475.6197 1477.2006 1484.4779 1507.4795 1547.0168 1554.0545 1600.6488 1615.7949 2959.2533 3027.6580 3108.6535 3124.9919 3130.0824 3141.5383 3163.6493 3166.8362 3183.5698 3184.9811 3234.2617 3435.3138 4.6828 4.4747 5.9375 2.9353 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