Gaussian 09 GINC-KIMIK2024 CBGUSER 000229864 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.55739999999992 0 1 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.inp" -scrdir="/scratch/" chk=000229864.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 000229864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 3 8 9 5 8 13 10 12 13 13 19 20 10 11 14 15 12 16 17 18 1.7048 1.3958 1.3962 1.4816 1.2797 1.3646 1.3828 1.4114 1.3399 1.4145 1.3729 1.0092 1.0081 1.4563 1.5233 1.1167 1.1168 1.4105 1.1 1.0971 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 8 3 12 13 13 19 2 2 4 2 2 2 11 11 14 5 5 8 9 9 9 16 16 17 1 1 6 4 4 6 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 9 5 13 10 13 19 20 20 4 10 10 11 14 15 14 15 15 8 12 12 16 17 18 17 18 18 6 10 10 6 7 7 108.349 123.3226 128.1172 111.5311 112.9632 108.8488 118.3398 120.2812 120.3928 119.0172 131.3331 104.0084 124.6491 111.0052 108.1728 107.8719 111.0101 110.7417 107.9106 107.2469 135.9046 116.8471 111.698 110.9211 111.9698 107.3434 107.2405 107.4249 118.4547 120.7742 120.7709 126.4286 117.909 115.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 3 3 9 9 3 3 3 8 8 8 2 13 13 8 8 3 3 13 13 12 12 19 19 20 20 2 2 4 4 2 2 2 14 14 14 15 15 15 5 5 8 8 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 3 3 8 8 8 8 9 9 9 9 9 9 5 8 8 13 13 10 10 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 5 5 4 10 4 10 11 14 15 11 14 15 10 2 10 6 7 8 12 1 10 4 7 4 6 4 6 5 12 5 12 16 17 18 16 17 18 16 17 18 1 6 1 6 1.3227 176.4246 179.9384 -1.1646 5.1414 -175.9616 -101.0182 21.0046 137.4878 73.0693 -164.9079 -48.4247 -0.8523 178.8775 0.1785 -0.4134 178.816 0.0841 179.6103 -179.9643 -0.1236 0.4033 -178.8413 177.3304 -3.3574 3.774 -176.9139 0.6856 -178.9449 179.6788 0.0483 -60.3875 179.904 59.9096 179.2581 59.5495 -60.4448 59.4093 -60.2992 179.7065 0.2664 -179.5706 179.7592 -0.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4286 LenP2D= 14715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.58D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00599 0.01132 0.01598 0.01692 0.01727 0.01785 0.01927 0.01977 0.02050 0.02096 0.02156 0.04235 0.05274 0.05360 0.05600 0.05769 0.09568 0.12815 0.15387 0.15985 0.16001 0.16016 0.16031 0.17241 0.22104 0.23388 0.24991 0.24999 0.25000 0.25073 0.26326 0.27846 0.30001 0.31178 0.31925 0.32217 0.33715 0.33899 0.34117 0.34477 0.37919 0.40683 0.41502 0.42868 0.44354 0.46142 0.46444 0.47951 0.49529 0.51370 0.52188 0.54558 0.61477 RFO step: Lambda=-1.68184084D-06. 1 2 3 0.00212568 0.00000210 0.00000000 0.00000156 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.41988 2.72047 2.59650 2.77738 2.53516 2.56778 2.59011 2.64773 2.51483 2.63739 2.58803 1.92115 1.92085 2.71706 2.91397 2.08387 2.08754 2.67471 2.08490 2.08710 2.08488 1.91557 2.10390 2.26308 1.88636 1.96281 1.88606 2.06763 2.07711 2.08430 2.12176 2.25631 1.82325 2.20359 1.96129 1.85329 1.88216 1.93935 1.92975 1.89483 1.91352 2.36363 2.00603 1.93500 1.91324 1.93398 1.88963 1.89944 1.89147 2.06115 2.10208 2.11996 2.20634 2.06264 2.01421 0.00533 3.11198 -3.13932 -0.00572 0.04137 -3.10822 -1.76586 0.35783 2.38610 1.33301 -2.82649 -0.79821 -0.00243 3.13038 -0.00160 0.00365 -3.13922 -0.00113 3.13685 -3.14147 0.00064 -0.00333 3.13951 3.14020 -0.00253 0.00449 -3.13824 0.00429 -3.13450 3.13821 -0.00059 -1.06422 3.13373 1.04687 -3.13808 1.05988 -1.02699 1.03977 -1.04546 -3.13233 0.00538 -3.13674 -3.13997 0.00110 -0.00013 -0.00004 -0.00007 0.00003 -0.00074 -0.00004 -0.00013 -0.00010 0.00005 0.00008 0.00006 0.00006 0.00010 -0.00021 -0.00014 -0.00006 -0.00009 0.00019 0.00008 0.00004 0.00008 -0.00002 -0.00002 0.00004 -0.00006 0.00019 0.00026 -0.00007 0.00004 0.00004 -0.00008 0.00010 -0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00014 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00010 0.00002 -0.00007 0.00020 -0.00013 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00010 -0.00005 -0.00005 0.00004 -0.00016 0.00001 -0.00006 -0.00011 -0.00007 0.00010 -0.00006 0.00000 -0.00001 0.00019 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00011 0.00007 0.00004 0.00021 -0.00001 -0.00011 0.00001 0.00006 0.00002 -0.00008 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00004 0.00002 0.00009 0.00003 -0.00004 -0.00007 -0.00003 0.00008 -0.00010 0.00002 0.00003 0.00002 -0.00005 -0.00016 -0.00017 0.00006 0.00001 0.00006 0.00001 0.00016 0.00015 0.00013 0.00015 0.00014 0.00012 0.00025 -0.00007 -0.00001 0.00004 -0.00006 -0.00025 -0.00012 -0.00007 0.00003 -0.00005 0.00005 0.00013 0.00004 0.00002 -0.00007 0.00014 0.00005 0.00010 0.00000 0.00000 -0.00002 -0.00006 0.00002 -0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00004 -0.00014 0.00009 -0.00001 -0.00078 -0.00026 -0.00007 0.00015 -0.00140 -0.00008 -0.00031 -0.00032 0.00008 0.00030 0.00008 0.00011 0.00020 -0.00032 -0.00058 -0.00017 -0.00026 0.00049 0.00024 0.00011 0.00024 -0.00010 0.00000 0.00008 -0.00016 0.00073 0.00072 -0.00022 0.00032 0.00033 -0.00065 0.00035 0.00008 -0.00042 0.00003 0.00000 -0.00002 0.00008 0.00010 -0.00020 -0.00054 0.00050 0.00003 0.00004 0.00026 -0.00008 -0.00008 -0.00014 -0.00001 0.00035 -0.00053 0.00018 -0.00030 0.00087 -0.00057 -0.00097 -0.00133 0.00040 0.00170 0.00081 0.00210 0.00221 0.00232 0.00208 0.00177 0.00188 0.00164 -0.00024 0.00144 -0.00012 -0.00009 0.00113 0.00133 0.00043 0.00079 -0.00037 0.00033 -0.00086 -0.00054 0.00055 -0.00025 0.00083 -0.00187 -0.00117 -0.00062 0.00007 -0.00011 -0.00020 -0.00031 -0.00017 -0.00027 -0.00038 -0.00005 -0.00014 -0.00025 -0.00007 0.00112 -0.00100 0.00018 -0.00088 -0.00031 -0.00012 0.00019 -0.00157 -0.00007 -0.00038 -0.00042 0.00001 0.00040 0.00003 0.00010 0.00020 -0.00013 -0.00060 -0.00017 -0.00024 0.00052 0.00024 0.00010 0.00023 -0.00020 0.00007 0.00012 0.00005 0.00072 0.00061 -0.00021 0.00037 0.00035 -0.00072 0.00039 0.00004 -0.00043 0.00003 -0.00002 0.00001 0.00008 0.00010 -0.00023 -0.00049 0.00049 0.00000 0.00006 0.00035 -0.00005 -0.00011 -0.00021 -0.00004 0.00043 -0.00063 0.00020 -0.00027 0.00089 -0.00062 -0.00113 -0.00150 0.00046 0.00171 0.00087 0.00212 0.00237 0.00247 0.00221 0.00192 0.00202 0.00176 0.00000 0.00137 -0.00013 -0.00005 0.00107 0.00108 0.00030 0.00072 -0.00034 0.00029 -0.00081 -0.00042 0.00058 -0.00024 0.00076 -0.00172 -0.00113 -0.00052 0.00008 -0.00011 -0.00023 -0.00037 -0.00016 -0.00028 -0.00042 0.00001 -0.00011 -0.00025 -0.00011 0.00098 -0.00091 0.00017 3.41900 2.72016 2.59638 2.77757 2.53359 2.56771 2.58973 2.64731 2.51484 2.63779 2.58805 1.92126 1.92105 2.71693 2.91337 2.08369 2.08730 2.67524 2.08514 2.08720 2.08511 1.91537 2.10396 2.26320 1.88641 1.96353 1.88667 2.06742 2.07748 2.08465 2.12104 2.25671 1.82329 2.20317 1.96132 1.85327 1.88217 1.93942 1.92985 1.89460 1.91303 2.36412 2.00602 1.93506 1.91359 1.93393 1.88952 1.89922 1.89143 2.06158 2.10145 2.12016 2.20607 2.06353 2.01358 0.00420 3.11048 -3.13886 -0.00402 0.04224 -3.10610 -1.76348 0.36030 2.38831 1.33493 -2.82447 -0.79646 -0.00242 3.13176 -0.00173 0.00360 -3.13815 -0.00005 3.13716 -3.14075 0.00030 -0.00305 3.13870 3.13978 -0.00195 0.00426 -3.13748 0.00257 -3.13563 3.13769 -0.00051 -1.06433 3.13351 1.04650 -3.13824 1.05960 -1.02741 1.03977 -1.04557 -3.13258 0.00527 -3.13576 -3.14087 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000101 0.007203 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658309e-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 1 2 2 2 3 4 4 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 3 8 9 5 8 13 10 12 13 13 19 20 10 11 14 15 12 16 17 18 1.8097 1.4396 1.374 1.4697 1.3415 1.3588 1.3706 1.4011 1.3308 1.3956 1.3695 1.0166 1.0165 1.4378 1.542 1.1027 1.1047 1.4154 1.1033 1.1044 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 8 2 8 3 12 13 13 19 2 2 4 2 2 2 11 11 14 5 5 8 9 9 9 16 16 17 1 1 6 4 4 6 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 9 5 13 10 13 19 20 20 4 10 10 11 14 15 14 15 15 8 12 12 16 17 18 17 18 18 6 10 10 6 7 7 109.754 120.5444 129.6648 108.0807 112.4608 108.0632 118.4665 119.0094 119.4219 121.5679 129.2773 104.4643 126.2567 112.3734 106.1857 107.8396 111.1163 110.5663 108.5656 109.6368 135.4259 114.937 110.8671 109.6208 110.8088 108.2678 108.8297 108.3732 118.0951 120.4401 121.4647 126.414 118.1804 115.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 8 9 3 3 9 9 3 3 3 8 8 8 2 13 13 8 8 3 3 13 13 12 12 19 19 20 20 2 2 4 4 2 2 2 14 14 14 15 15 15 5 5 8 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 3 3 8 8 8 8 9 9 9 9 9 9 5 8 8 13 13 10 10 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 5 5 4 10 4 10 11 14 15 11 14 15 10 2 10 6 7 8 12 1 10 4 7 4 6 4 6 5 12 5 12 16 17 18 16 17 18 16 17 18 1 6 1 0.3054 178.3034 -179.8696 -0.3279 2.3703 -178.088 -101.1761 20.5019 136.7137 76.376 -161.9459 -45.7342 -0.1391 179.3578 -0.0918 0.2092 -179.864 -0.0645 179.7285 -179.9928 0.0366 -0.1911 179.8804 179.9201 -0.1452 0.2575 -179.8077 0.2461 -179.5937 179.8061 -0.0337 -60.9756 179.5498 59.981 -179.7988 60.7265 -58.8423 59.5743 -59.9003 -179.4691 0.3082 -179.7219 -179.9068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.55739999999992 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.952323 0.000000 4.561966 1.395763 0.000000 4.576910 2.515619 3.606996 0.000000 3.331514 2.212856 1.279668 3.623460 0.000000 2.622595 4.118064 4.523518 2.497126 3.771042 0.000000 4.977617 4.852032 5.797233 2.360903 5.481176 2.359486 0.000000 4.035627 1.396238 2.263763 1.364613 2.309075 2.757647 3.555363 0.000000 6.417677 1.481618 2.532875 3.216626 3.615278 5.321989 5.530455 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5.916705 7.515619 7.258014 0.000000 5.974084 4.976502 6.165942 2.536754 6.026030 3.270269 1.016473 3.872708 5.385191 4.717288 5.564572 4.396480 2.067969 6.433523 4.927346 4.711534 6.190063 6.276945 1.774462 0.000000 1.0332411 0.5404526 0.3677266 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4286 LenP2D= 14705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1020.37008687443 -1020.33062784896 0.039459025466 -1020.50119593254 -0.170568083585 -1020.51580168865 -0.014605756101 -1020.56556608421 -0.049764395565 -1020.57090628131 -0.005340197104 -1020.57174014694 -0.000833865622 -1020.57183853915 -0.000098392210 -1020.57185206848 -0.000013529337 -1020.57189638697 -0.000044318489 -1020.57189614930 0.000000237673 -1020.57189659568 -0.000000446378 -1020.57189672597 -0.000000130291 -1020.57189673908 -0.000000013116 -1020.57189674017 -0.000000001087 -1020.57189674032 -0.000000000145 -1020.57189674033 -0.000000000009 -1020.57189674034 -0.000000000010 -1020.57189674 18 1.017084040622e+03 -4.126614733182e+03 1.225395755478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.96632611e-01 -2.29305873e+00 -2.04774283e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.028473019 0.036391126 0.004197702 0.016426148 -0.030582667 0.001063562 -0.063267969 0.010940720 -0.008944772 0.001459155 0.002526136 0.000354444 0.053138152 0.017571805 0.007993415 -0.006928725 -0.017062871 -0.000910478 -0.001454288 0.006290664 -0.001817436 0.012873931 0.005859839 -0.000193816 0.000257162 0.004560157 -0.011179412 -0.018815989 -0.013844569 -0.002792122 -0.001130903 -0.004173727 0.009321944 -0.026152716 -0.033178085 -0.004129039 -0.001034519 0.012056292 0.001214477 0.008880259 -0.002322791 0.002725341 -0.000078947 0.005970253 0.004703516 0.002809077 -0.001848626 -0.000882090 -0.004359755 -0.002398945 -0.002161983 -0.000670929 0.004355900 0.000648096 0.007143643 0.003590647 0.001400951 -0.007565806 -0.004701259 -0.000612299 0.063267969 0.015525548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.58321041998 -1020.58325705660 -0.000046636620 -1020.58325238481 0.000004671787 -1020.58325900688 -0.000006622069 -1020.58325922193 -0.000000215049 -1020.58325931521 -0.000000093283 -1020.58325933409 -0.000000018880 -1020.58325933424 -0.000000000146 -1020.58325933430 -0.000000000058 -1020.58325933427 0.000000000024 -1020.58325933 10 1.016877543964e+03 -4.116355418841e+03 1.220402455719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -100.715989 -14.092684 -14.080348 -14.048397 -14.042543 -14.032079 -14.028198 -10.039077 -10.027182 -10.004716 -9.962081 -9.961093 -9.905593 -9.194797 -7.020764 -7.007391 -7.005774 -1.020027 -0.952077 -0.877815 -0.864140 -0.840445 -0.782813 -0.743808 -0.714942 -0.639761 -0.624462 -0.609919 -0.565953 -0.525405 -0.522429 -0.486894 -0.465909 -0.458441 -0.443347 -0.416902 -0.405265 -0.399666 -0.369892 -0.352178 -0.345910 -0.330349 -0.304233 -0.297169 -0.296553 -0.277955 -0.272952 -0.255772 -0.245360 -0.229164 -0.220424 -0.105211 -0.057317 -0.035806 -0.025318 0.047222 0.065455 0.071228 0.079116 0.088406 0.095302 0.113445 0.130777 0.137011 0.146412 0.157173 0.164959 0.181580 0.184128 0.204909 0.219161 0.221784 0.231698 0.247318 0.249906 0.270040 0.271890 0.283972 0.292154 0.305996 0.311168 0.319156 0.324091 0.356795 0.363612 0.370629 0.388898 0.397958 0.407146 0.423247 0.426257 0.447623 0.467928 0.489544 0.503658 0.509288 0.519054 0.528618 0.550923 0.556817 0.597277 0.608072 0.614894 0.660029 0.661581 0.684502 0.684930 0.697729 0.703627 0.712521 0.730414 0.764108 0.797376 0.818620 0.857619 0.882141 0.894384 0.924202 0.930006 0.977078 1.018906 1.040672 1.069907 1.077809 1.097900 1.106152 1.116813 1.143854 1.236390 1.297052 1.323738 1.394130 1.417298 1.429485 1.520563 5.866772 5.891371 5.901887 8.816256 22.291925 22.418633 22.493920 22.532195 22.605921 22.667607 31.373430 31.429750 31.465820 31.498689 31.505813 31.537493 217.720553 137.016821 22.043947 22.048586 22.046199 22.045773 22.045336 22.046046 15.958739 15.956584 15.953085 15.950796 15.958702 15.957037 21.398371 20.478870 20.497140 20.498919 1.893579 1.862359 2.088795 1.989710 2.096298 2.657909 2.169323 1.647938 2.034788 1.735691 1.702949 1.681275 1.564868 1.813064 1.627662 1.749064 1.353365 1.444528 1.223682 1.327138 1.947802 1.315480 1.213971 1.404850 1.117760 1.585403 1.993431 1.905468 2.437712 2.136948 1.815244 2.092477 2.101085 1.806206 2.043942 2.053678 2.106551 2.912437 1.689055 2.384278 2.149485 1.404969 1.179458 1.348019 1.768241 1.734907 1.703345 1.416378 1.738386 1.608968 1.403787 1.566946 1.645458 1.566966 1.153209 1.891115 1.375325 1.496998 1.345972 1.491234 1.893558 1.782694 2.437423 1.831688 1.809727 1.420396 2.554766 2.083076 2.459128 1.984267 2.145877 2.432664 1.977041 2.729985 2.556222 2.200010 2.580748 2.096283 2.400322 1.903881 3.340857 2.710616 2.101870 2.284769 2.302246 2.328180 2.401869 2.062393 2.648243 2.460498 2.519092 2.254349 2.452265 2.394474 2.829726 2.683628 2.617883 2.898186 2.686295 2.912840 2.962283 2.811460 2.700446 2.692286 2.748861 2.612368 2.635484 2.767767 3.513137 2.627551 2.842871 3.336981 3.385203 3.688869 4.025295 3.981194 3.918089 4.212282 16.516600 16.512829 16.578077 34.869817 57.409085 57.400296 57.407532 57.404896 57.380472 57.393366 80.095984 80.072966 80.055100 80.071775 80.062629 80.065071 561.946562 1.016877543964D+03 PT658.700S Fri Jan 5 02:22:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N N N C C C C C C H H H H H H H 0.096675 -0.185905 -0.036260 -0.055499 -0.042131 -0.017503 -0.573494 0.187495 -0.336136 0.022583 -0.670646 -0.259753 0.004172 0.243932 0.231186 0.247628 0.227710 0.238000 0.342362 0.335585 0.00000 -14.03208 -14.02820 -10.03908 -10.02718 -10.00472 -9.96208 -9.96109 -9.90559 -9.19480 -7.02076 -7.00739 -7.00577 -1.02003 -0.95208 -0.87781 -0.86414 -0.84044 -0.78281 -0.74381 -0.71494 -0.63976 -0.62446 -0.60992 -0.56595 -0.52540 -0.52243 -0.48689 -0.46591 -0.45844 -0.44335 -0.41690 -0.40526 -0.39967 -0.36989 -0.35218 -0.34591 -0.33035 -0.30423 -0.29717 -0.29655 -0.27795 -0.27295 -0.25577 -0.24536 -0.22916 -0.22042 -0.10521 -0.05732 -0.03581 -0.02532 0.04722 0.06546 0.07123 0.07912 0.08841 0.09530 0.11344 0.13078 0.13701 0.14641 0.15717 0.16496 0.18158 0.18413 0.20491 0.21916 0.22178 0.23170 0.24732 0.24991 0.27004 0.27189 0.28397 0.29215 0.30600 0.31117 0.31916 0.32409 0.35680 0.36361 0.37063 0.38890 0.39796 0.40715 0.42325 0.42626 0.44762 0.46793 0.48954 0.50366 0.50929 0.51905 0.52862 0.55092 0.55682 0.59728 0.60807 0.61489 0.66003 0.66158 0.68450 0.68493 0.69773 0.70363 0.71252 0.73041 0.76411 0.79738 0.81862 0.85762 0.88214 0.89438 0.92420 0.93001 0.97708 1.01891 1.04067 1.06991 1.07781 1.09790 1.10615 1.11681 1.14385 1.23639 1.29705 1.32374 1.39413 1.41730 1.42949 1.52056 5.86677 5.89137 5.90189 8.81626 22.29193 22.41863 22.49392 22.53219 22.60592 22.66761 31.37343 31.42975 31.46582 31.49869 31.50581 31.53749 217.72055 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 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 -100.71599 -14.09268 -14.08035 -14.04840 -14.04254 -14.03208 -14.02820 -10.03908 -10.02718 -10.00472 -9.96208 -9.96109 -9.90559 -9.19480 -7.02076 -7.00739 -7.00577 -1.02003 -0.95208 -0.87781 -0.86414 -0.84044 -0.78281 -0.74381 -0.71494 -0.63976 -0.62446 -0.60992 -0.56595 -0.52540 -0.52243 -0.48689 -0.46591 -0.45844 -0.44335 -0.41690 -0.40526 -0.39967 -0.36989 -0.35218 -0.34591 -0.33035 -0.30423 -0.29717 -0.29655 -0.27795 -0.27295 -0.25577 -0.24536 -0.22916 -0.22042 -0.10521 -0.05732 -0.03581 -0.02532 0.04722 0.06546 0.07123 0.07912 0.08841 0.09530 0.11344 0.13078 0.13701 0.14641 0.15717 0.16496 0.18158 0.18413 0.20491 0.21916 0.22178 0.23170 0.24732 0.24991 0.27004 0.27189 0.28397 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0.32550 0.17706 -0.43625 0.56845 -0.11999 0.22029 -0.59929 -0.14848 -0.00043 -0.02367 0.05774 -0.03235 -0.04018 0.04498 -0.02593 -0.00451 -0.00480 0.02746 -0.01669 -0.00926 -0.01894 -0.02359 0.00940 0.02588 -0.00547 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74386 1.22398 0.97511 1.00958 1.09956 0.90496 1.79527 1.79037 1.80129 0.22768 0.22801 0.22766 0.83067 0.76821 0.90184 0.79565 0.69651 0.94569 1.15934 0.83078 0.84042 0.73831 0.98778 0.92871 1.11743 0.11353 0.06922 0.40688 1.16047 0.82954 0.94813 0.86854 1.02164 0.80102 0.88014 0.17434 0.08244 0.28199 1.15966 0.83043 0.87858 0.73046 0.96488 1.05377 0.93541 0.01341 0.17817 0.30523 1.16008 0.82988 0.91946 0.80360 0.84636 1.11791 0.85741 -0.01015 0.25591 0.26863 1.15965 0.83044 0.87985 0.71781 1.13382 0.91377 0.91003 0.27668 -0.12113 0.29948 1.15906 0.83136 0.82371 0.72568 1.00123 0.96503 1.19041 0.18897 0.17722 0.51633 1.17427 0.81414 0.77331 0.22191 0.86033 0.91653 0.82485 -0.02398 0.03584 0.19911 1.17430 0.81430 0.73852 0.62821 0.80040 0.91549 0.92535 0.10510 0.13590 0.10944 1.17421 0.81401 0.75966 0.35226 0.90906 0.85342 0.88280 -0.17735 0.13045 0.23617 1.17423 0.81440 0.72700 0.68165 0.92415 0.92405 0.86528 0.20660 0.21087 0.12958 1.17445 0.81407 0.75466 0.63069 0.88335 0.85595 0.78730 0.14387 -0.00811 0.21604 1.17445 0.81433 0.78535 0.23360 0.87085 0.86132 0.79318 0.20880 0.06365 0.18856 0.51006 0.24314 0.51040 0.25505 0.50893 0.24906 0.50851 0.26705 0.50858 0.25641 0.48575 0.16830 0.48736 0.17412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N N N C C C C C C H H H H H H H 0.034100 -0.192412 -0.048264 -0.049995 -0.049097 -0.000398 -0.579005 0.203702 -0.347005 0.065296 -0.657818 -0.252273 0.005898 0.246803 0.234553 0.242008 0.224435 0.235010 0.345948 0.338515 0.00000 -4.71168372e-01 -2.43804732e+00 2.13389899e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1976 -6.1969 0.0054 6.3116 -75.1810 -81.8657 -82.1236 -3.0736 0.0749 0.3725 4.5424 -2.1422 -2.4002 -3.0736 0.0749 0.3725 -74.3713 -106.9083 -5.7027 23.6221 -50.0733 -3.6375 -18.5889 -9.0088 1.5045 -3.0989 -2171.9996 -1182.5260 -158.8619 -172.4387 -5.0756 -219.6813 17.2884 -14.7037 15.5365 -524.2141 -407.9998 -251.2219 4.2133 -2.7141 -44.2653 0 -1020.5832593 9.466E-9 1.863E-4 3.3771723,-1.5927071,-1.7844653,-2.2851689,0.0557106,0.276939 C01 [X(C6H7Cl1N6)] -0.4711684 -2.4380473 0.0021339 @ -0.000125860 -0.000068501 -0.000023823 0.000128305 0.000042822 0.000028092 0.000623263 0.000325960 0.000058169 0.000248953 0.000265448 0.000011580 -0.000750596 -0.000566496 -0.000111748 0.000111077 -0.000003870 -0.000002587 0.000089951 0.000192759 0.000003584 -0.000107893 0.000113443 -0.000103339 -0.000106345 -0.000080146 0.000108122 -0.000147354 0.000119995 0.000042312 0.000019390 0.000057066 -0.000222641 0.000270740 -0.000014087 0.000069153 -0.000361969 -0.000211927 0.000015850 0.000049331 -0.000049804 -0.000009129 -0.000007972 0.000071515 0.000053731 0.000050735 -0.000049574 0.000029671 -0.000034974 -0.000030441 -0.000000618 -0.000007668 0.000061852 0.000042471 0.000056124 -0.000059404 0.000013527 0.000002760 -0.000116611 -0.000002377 191.55739999999992 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229864 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55739999999992 0 1 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28816.inp" -scrdir="/scratch/" chk=000229864-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 000229864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000707 0.000192 0.091366 0.038194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.452258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.4921401871 152 352 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55739999999992 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.023454 0.000000 4.676666 1.439611 0.000000 4.653599 2.469449 3.632507 0.000000 3.379958 2.251892 1.341548 3.631841 0.000000 2.704528 4.068150 4.554307 2.469315 3.761414 0.000000 5.033617 4.797699 5.820970 2.350988 5.476122 2.337405 0.000000 4.103333 1.374007 2.301620 1.358810 2.320436 2.721476 3.535519 0.000000 6.480391 1.469727 2.526487 3.173672 3.637408 5.266376 5.475292 2.574094 0.000000 2.806052 2.223080 2.220029 2.494897 1.401121 2.395982 4.102735 1.437806 3.674576 0.000000 7.151328 2.502636 3.468488 3.662555 4.488837 5.799870 5.762549 3.323865 1.542004 4.442217 0.000000 1.809722 3.533574 3.623528 2.844375 2.606117 1.330790 3.555969 2.405554 4.923456 1.415397 5.580216 0.000000 4.010513 3.606266 4.506031 1.370629 4.106903 1.395646 1.369523 2.268936 4.509814 2.734889 4.950518 2.342944 0.000000 6.981019 2.068738 2.548092 4.166165 3.840215 6.092540 6.490684 3.378561 1.102736 4.229577 2.195222 5.578665 5.463607 0.000000 6.829151 2.091696 3.315352 3.021587 4.282181 5.302416 5.152597 2.807491 1.104681 4.075121 2.189724 5.171812 4.366033 1.792220 0.000000 6.926551 2.787925 3.942198 3.123002 4.715833 5.277394 4.966932 3.143135 2.192486 4.353361 1.103281 5.277459 4.313522 3.111501 2.539523 0.000000 8.230857 3.445195 4.382394 4.524971 5.498002 6.791752 6.526282 4.316532 2.177459 5.492380 1.104445 6.633702 5.841336 2.535872 2.523305 1.789117 0.000000 7.091145 2.779429 3.333005 4.249389 4.331169 6.083674 6.353594 3.673188 2.191741 4.511541 1.103272 5.690629 5.432492 2.541371 3.107774 1.794483 1.790297 0.000000 5.009326 5.653870 6.559291 3.270722 6.049525 2.489198 1.016629 4.331597 6.433876 4.649039 6.724849 3.815956 2.063862 7.430723 6.139332 5.916705 7.515619 7.258014 0.000000 5.974084 4.976503 6.165943 2.536755 6.026030 3.270268 1.016472 3.872708 5.385192 4.717288 5.564573 4.396479 2.067969 6.433523 4.927346 4.711535 6.190063 6.276946 1.774461 0.000000 C6H7ClN6 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 0 191.55739999999992 AuxInfo=1/0/N:11,9,10,12,8,13,1,7,6,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2/rA:20ClNN2N2N2N2NC3CC3CC3C3HHHHHHH/rB:;s2;;s3;;;s2s4;s2;s5s8;s9;s1s6s10;s4s6s7;s9;s9;s11;s11;s11;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.0332410 0.5404525 0.3677266 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= 4656 NPrTT= 23729 LenC2= 4286 LenP2D= 14705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1020.38616177694 -1020.30193156009 0.084230216844 -1020.48852573628 -0.186594176185 -1020.51547162046 -0.026945884186 -1020.57177002731 -0.056298406840 -1020.58133697906 -0.009566951753 -1020.58283623578 -0.001499256725 -1020.58308796825 -0.000251732471 -1020.58312398701 -0.000036018751 -1020.58325500419 -0.000131017185 -1020.58325481136 0.000000192830 -1020.58325515242 -0.000000341059 -1020.58325523821 -0.000000085788 -1020.58325525994 -0.000000021735 -1020.58325526300 -0.000000003057 -1020.58325526344 -0.000000000439 -1020.58325526346 -0.000000000019 -1020.58325526346 -0.000000000004 -1020.58325526 18 1.016877607362e+03 -4.116355539163e+03 1.220402536350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 3.86D+02 1.41D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 2.33D+02 2.77D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.07D+00 1.89D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.15D-03 4.10D-03. 50 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 3.46D-07 5.45D-05. 12 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 3.46D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 7.48D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.783 -4.835 145.152 -5.610 -0.378 56.828 317.561 -27.452 330.930 -22.358 -0.564 86.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.100S Fri Jan 5 02:25:51 2018 -100.71599 -14.09269 -14.08035 -14.04840 -14.04254 -14.03207 -14.02819 -10.03907 -10.02718 -10.00472 -9.96209 -9.96109 -9.90559 -9.19480 -7.02076 -7.00739 -7.00577 -1.02003 -0.95207 -0.87781 -0.86414 -0.84044 -0.78281 -0.74381 -0.71494 -0.63976 -0.62446 -0.60992 -0.56595 -0.52540 -0.52243 -0.48689 -0.46591 -0.45844 -0.44335 -0.41690 -0.40526 -0.39967 -0.36989 -0.35218 -0.34591 -0.33035 -0.30423 -0.29716 -0.29655 -0.27796 -0.27295 -0.25577 -0.24536 -0.22916 -0.22042 -0.10521 -0.05732 -0.03581 -0.02532 0.04723 0.06545 0.07123 0.07911 0.08839 0.09530 0.11343 0.13078 0.13702 0.14640 0.15717 0.16496 0.18156 0.18411 0.20493 0.21915 0.22177 0.23171 0.24732 0.24990 0.27006 0.27189 0.28398 0.29214 0.30600 0.31119 0.31914 0.32412 0.35679 0.36360 0.37065 0.38887 0.39795 0.40716 0.42324 0.42625 0.44762 0.46793 0.48954 0.50366 0.50928 0.51904 0.52862 0.55093 0.55681 0.59729 0.60807 0.61491 0.66004 0.66158 0.68448 0.68493 0.69770 0.70363 0.71248 0.73040 0.76407 0.79734 0.81860 0.85760 0.88212 0.89438 0.92420 0.92999 0.97707 1.01890 1.04067 1.06991 1.07781 1.09789 1.10616 1.11678 1.14385 1.23638 1.29707 1.32372 1.39414 1.41729 1.42947 1.52056 5.86679 5.89136 5.90189 8.81625 22.29192 22.41864 22.49393 22.53220 22.60593 22.66760 31.37343 31.42975 31.46582 31.49869 31.50582 31.53750 217.72055 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 Cl N N N N N N C C C C C C H H H H H H H 0.034082 -0.192345 -0.048252 -0.050097 -0.049065 -0.000405 -0.579068 0.203663 -0.347018 0.065291 -0.657788 -0.252249 0.005985 0.246802 0.234554 0.242007 0.224429 0.235002 0.345955 0.338518 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 N N N N C C C C C C 0.034082 -0.192345 -0.048252 -0.050097 -0.049065 -0.000405 0.105405 0.203663 0.134338 0.065291 0.043650 -0.252249 0.005985 0.00000 1.10616770e+00 2.22256451e+00 -5.17992397e-02 1.56783102e+02 -4.83532545e+00 1.45152109e+02 -5.61034121e+00 -3.77669866e-01 5.68282971e+01 -12.5042 -6.1196 -0.0025 -0.0014 0.0013 5.4375 16.0840 64.8851 126.8959 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 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