Gaussian 09 GINC-KIMIK2028 CBGUSER 000292111 EM64L-G09RevD.01 10-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 252.9961699999999 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6881.inp" -scrdir="/scratch/" chk=000292111.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 000292111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 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 5 0 2 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 21 4 5 14 6 12 13 7 8 15 16 9 17 10 18 11 19 11 20 2.1059 1.4293 0.9831 1.4783 1.4108 1.02 1.5399 1.1176 1.1144 1.4128 1.4177 1.1084 1.1037 1.3941 1.0896 1.3922 1.0866 1.3943 1.0928 1.3962 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 12 3 3 7 2 2 2 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 14 14 6 12 13 12 13 13 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 110.6455 120.7547 113.6086 115.7432 114.2664 109.7628 107.4317 109.0558 110.1749 105.8052 122.0928 118.249 119.534 110.9097 102.5121 109.6655 111.292 112.7536 109.2183 119.9321 120.396 119.6572 119.8896 120.4613 119.6414 119.7825 119.4996 120.7178 119.7545 119.6336 120.6116 119.5007 119.3978 121.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 5 5 14 14 14 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 15 16 6 12 13 6 12 13 7 8 7 8 2 15 16 2 15 16 2 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 67.1777 -173.9433 -58.0072 76.0879 -46.7673 -161.3595 -68.1706 168.9742 54.382 22.0325 -162.042 165.5758 -18.4986 -90.6831 155.8759 32.7452 32.5549 -80.8861 155.9832 148.271 34.83 -88.3007 175.1446 -3.4562 -0.7301 -179.3309 -175.3154 3.6733 0.7174 179.7061 0.619 -179.4933 179.2302 -0.8821 -0.5926 179.5976 -179.5897 0.6005 179.4673 -0.4973 -0.419 179.6164 -179.4799 0.4847 0.328 -179.7074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3541 LenP2D= 12595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.07D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00437 0.00572 0.01160 0.01724 0.01905 0.01992 0.02024 0.02108 0.02153 0.02161 0.02170 0.02176 0.02527 0.04690 0.05325 0.05502 0.05965 0.09605 0.11885 0.12887 0.14114 0.14395 0.15687 0.15984 0.15996 0.16003 0.16134 0.16816 0.21925 0.22022 0.22878 0.23636 0.24479 0.25012 0.25447 0.28126 0.30687 0.31999 0.32480 0.32824 0.33330 0.34235 0.34512 0.34530 0.35080 0.35297 0.40770 0.41096 0.41704 0.44071 0.44483 0.45300 0.46217 0.46508 0.48593 0.51405 RFO step: Lambda=-6.73480381D-08. 1 2 0.00046628 0.00000047 0.00000114 0.00000111 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 D45 D46 4.07398 2.76965 1.87435 2.77736 2.65319 1.92712 2.92000 2.08907 2.09451 2.69606 2.69734 2.08612 2.10056 2.66760 2.06693 2.66086 2.07386 2.66567 2.06781 2.67032 2.06742 1.89532 2.19079 2.04340 2.03063 1.97875 1.90702 1.90107 1.90881 1.89763 1.86726 2.13918 2.08025 2.06376 1.96087 1.83368 1.93656 1.91907 1.91521 1.89604 2.10289 2.10731 2.07269 2.11487 2.09011 2.07820 2.09903 2.08062 2.10344 2.08868 2.08784 2.10663 2.09362 2.09249 2.09704 1.04530 3.13136 -1.10594 1.70517 -0.42864 -2.46282 -1.64947 2.49991 0.46573 -0.22183 2.92394 3.13142 -0.00600 -1.08862 -3.12417 1.07453 1.04420 -0.99135 -3.07584 3.07743 1.04189 -1.04260 3.13586 -0.03215 -0.00987 3.10531 3.13520 -0.01012 -0.00240 3.13546 0.01312 3.13969 -3.10257 0.02399 0.01142 -3.13840 -3.12647 0.00690 3.12889 -0.00396 0.00252 -3.13033 -3.14108 -0.00822 0.00882 -3.14150 0.00002 0.00007 -0.00004 -0.00008 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00001 -0.00010 -0.00019 -0.00004 -0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00008 0.00010 0.00002 0.00004 0.00009 0.00000 -0.00005 -0.00005 -0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00008 -0.00008 -0.00005 0.00013 0.00004 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00045 0.00051 0.00049 -0.00016 -0.00015 -0.00021 0.00086 0.00087 0.00081 -0.00004 -0.00014 -0.00105 -0.00114 0.00008 0.00015 -0.00001 0.00010 0.00016 0.00001 0.00012 0.00019 0.00004 -0.00017 -0.00044 -0.00008 -0.00035 0.00013 0.00004 0.00004 -0.00005 0.00006 0.00000 0.00032 0.00026 0.00003 0.00001 0.00012 0.00009 -0.00008 0.00001 -0.00002 0.00007 0.00004 -0.00005 0.00006 -0.00003 0.00016 0.00014 -0.00006 -0.00017 0.00004 0.00002 0.00003 0.00000 0.00006 0.00004 0.00007 -0.00004 -0.00001 0.00001 0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00018 -0.00012 0.00009 0.00020 0.00011 -0.00022 0.00029 -0.00010 -0.00001 -0.00008 -0.00008 0.00015 -0.00008 0.00005 -0.00010 -0.00004 -0.00013 0.00016 0.00004 0.00002 -0.00016 0.00015 0.00004 -0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00033 0.00013 0.00011 0.00007 0.00029 0.00034 0.00109 0.00130 0.00136 0.00009 -0.00004 -0.00090 -0.00104 -0.00033 -0.00015 -0.00022 -0.00061 -0.00043 -0.00050 -0.00076 -0.00058 -0.00065 -0.00020 -0.00010 -0.00007 0.00004 0.00008 0.00014 -0.00005 0.00001 0.00008 0.00024 -0.00002 0.00014 0.00016 0.00005 0.00010 -0.00001 0.00016 0.00004 -0.00001 -0.00013 -0.00027 -0.00016 -0.00016 -0.00004 0.00013 0.00027 -0.00005 -0.00027 -0.00014 -0.00002 0.00000 -0.00001 0.00007 0.00008 0.00006 -0.00004 -0.00003 -0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00000 -0.00010 -0.00001 0.00012 0.00024 0.00020 -0.00022 0.00023 -0.00015 -0.00006 -0.00001 -0.00006 0.00016 -0.00010 -0.00003 -0.00018 -0.00008 0.00000 0.00020 0.00009 0.00003 -0.00017 0.00013 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00077 0.00064 0.00059 -0.00009 0.00014 0.00013 0.00194 0.00217 0.00217 0.00005 -0.00018 -0.00196 -0.00218 -0.00025 0.00000 -0.00023 -0.00051 -0.00026 -0.00049 -0.00063 -0.00039 -0.00061 -0.00038 -0.00054 -0.00015 -0.00031 0.00021 0.00018 -0.00001 -0.00004 0.00014 0.00025 0.00030 0.00041 0.00019 0.00006 0.00022 0.00008 0.00008 0.00005 -0.00003 -0.00006 -0.00024 -0.00021 -0.00010 -0.00007 4.07411 2.76992 1.87430 2.77709 2.65304 1.92710 2.92000 2.08905 2.09458 2.69614 2.69740 2.08608 2.10052 2.66758 2.06697 2.66089 2.07385 2.66569 2.06780 2.67026 2.06742 1.89522 2.19077 2.04352 2.03088 1.97895 1.90680 1.90131 1.90865 1.89757 1.86726 2.13911 2.08041 2.06366 1.96084 1.83350 1.93647 1.91907 1.91541 1.89613 2.10292 2.10714 2.07282 2.11492 2.09008 2.07818 2.09905 2.08062 2.10342 2.08868 2.08782 2.10665 2.09361 2.09251 2.09703 1.04607 3.13199 -1.10535 1.70508 -0.42851 -2.46269 -1.64752 2.50208 0.46790 -0.22178 2.92376 3.12946 -0.00818 -1.08887 -3.12417 1.07430 1.04368 -0.99161 -3.07633 3.07679 1.04150 -1.04322 3.13548 -0.03269 -0.01002 3.10499 3.13541 -0.00994 -0.00241 3.13543 0.01326 3.13993 -3.10228 0.02440 0.01161 -3.13834 -3.12625 0.00698 3.12897 -0.00392 0.00249 -3.13039 -3.14132 -0.00843 0.00872 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.002153 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194428e-07 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 21 4 5 14 6 12 13 7 8 15 16 9 17 10 18 11 19 11 20 2.1559 1.4656 0.9919 1.4697 1.404 1.0198 1.5452 1.1055 1.1084 1.4267 1.4274 1.1039 1.1116 1.4116 1.0938 1.4081 1.0974 1.4106 1.0942 1.4131 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 6 6 12 3 3 7 2 2 2 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 14 14 6 12 13 12 13 13 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 108.5939 125.5228 117.0782 116.3467 113.3739 109.2644 108.9235 109.3666 108.7263 106.9863 122.5657 119.1893 118.2445 112.3496 105.0623 110.9566 109.9546 109.7334 108.6351 120.4867 120.74 118.7564 121.1731 119.7543 119.0723 120.2655 119.2107 120.5181 119.6726 119.6247 120.7011 119.9558 119.8908 120.1515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 5 5 5 14 14 14 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 15 16 6 12 13 6 12 13 7 8 7 8 2 15 16 2 15 16 2 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 59.891 179.4136 -63.3658 97.699 -24.5594 -141.1091 -94.5074 143.2342 26.6845 -12.71 167.5292 179.417 -0.3438 -62.3736 -179.0016 61.5659 59.828 -56.8001 -176.2325 176.3237 59.6957 -59.7368 179.6716 -1.842 -0.5655 177.9209 179.6337 -0.58 -0.1375 179.6488 0.7517 179.8907 -177.7644 1.3747 0.6543 -179.8168 -179.1335 0.3954 179.2721 -0.2271 0.1445 -179.3548 -179.9707 -0.4711 0.5056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.9961699999999 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993109 0.000000 6.305421 3.271821 0.000000 7.220455 2.446504 1.478330 0.000000 4.897618 3.440452 1.410804 2.511744 0.000000 7.606106 1.429307 2.535361 1.539931 3.262846 0.000000 4.360852 3.224437 2.470669 2.956098 1.412780 3.572120 0.000000 4.359143 4.590621 2.427665 3.774270 1.417702 4.390950 2.445495 0.000000 3.044795 4.254346 3.732813 4.345667 2.430042 4.829939 1.394131 2.807414 0.000000 3.044848 5.357067 3.703440 4.933951 2.432119 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6.110843 1.779466 0.000000 6.897860 3.781869 1.019788 2.136483 2.069315 3.086378 3.371428 2.574256 4.532932 3.978205 4.772855 2.952217 2.341391 0.000000 8.902150 2.051258 3.459958 2.184165 4.417174 1.103926 4.492355 5.750096 5.836472 6.849382 6.883832 2.493324 2.503525 4.024137 0.000000 8.639028 2.132848 2.799745 2.187028 3.922847 1.111567 4.458970 4.997984 5.798695 6.218699 6.556601 3.096932 2.504266 3.023243 1.799568 0.000000 5.269744 2.671013 2.752471 2.745374 2.197056 3.219709 1.093774 3.451057 2.162097 3.924974 3.428508 2.189141 3.767901 3.757666 3.776836 4.124728 0.000000 5.275107 5.253337 2.670749 4.124895 2.190108 5.077635 3.448150 1.097440 3.916028 2.165352 3.428786 4.559560 4.535397 2.359195 6.093599 5.105708 4.368142 0.000000 3.180323 4.802180 4.645743 5.095189 3.449381 5.615387 2.167425 3.912879 1.094238 3.441846 2.180562 4.532129 6.068878 5.494833 6.215314 6.415670 2.471957 5.010252 0.000000 3.184366 6.584614 4.609248 5.962905 3.455807 6.849286 3.925866 2.168526 3.442512 1.094031 2.184551 6.057096 6.589210 4.667033 7.840772 7.081675 5.018956 2.482144 4.352439 0.000000 6.672997 0.991865 2.684342 2.681911 2.874537 2.014683 2.829297 3.984182 3.909161 4.806174 4.774567 3.045561 3.691959 3.391644 2.881691 2.415870 2.530093 4.530371 4.387924 5.761149 0.000000 2.3547094 0.2159206 0.2035161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 131 131 131 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3521 LenP2D= 12463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.37D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -451.470834818902 -451.511472553198 -0.040637734296 -451.635305948367 -0.123833395169 -451.639154905095 -0.003848956728 -451.646011385290 -0.006856480195 -451.647016866523 -0.001005481233 -451.647046292430 -0.000029425907 -451.647047529646 -0.000001237216 -451.647047798357 -0.000000268711 -451.647047832386 -0.000000034029 -451.647047835515 -0.000000003130 -451.647047835923 -0.000000000408 -451.647047835926 -0.000000000003 -451.647047835938 -0.000000000012 -451.647047836 14 4.418241514809e+02 -2.162950843439e+03 7.115256531688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.01517152e+00 -6.77182242e-01 9.17794255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014474589 0.000802132 -0.007430394 0.005589454 0.011248264 -0.025792341 -0.003441405 0.007360099 -0.011704753 -0.003787812 0.001432476 0.017374406 -0.011767157 -0.006728049 0.014779211 -0.011082552 0.006084694 0.004703556 -0.007376938 0.003672021 0.001221456 -0.002234727 0.002132215 0.000387753 0.001847339 0.010436637 -0.006692388 0.005972526 -0.012133145 0.002285901 0.007094067 0.001322060 -0.003475181 -0.004495828 -0.008552152 0.001110789 0.002413374 -0.001325871 -0.003173955 0.002053321 -0.002245688 0.003422874 0.001270018 -0.003462863 0.005579671 -0.001803163 -0.005800388 0.007054591 0.000458969 0.002587261 -0.000906608 -0.002132325 -0.004679097 0.003999372 0.000234827 0.000458941 -0.000671914 0.000747062 -0.000765477 -0.000169372 0.005966361 -0.001844070 -0.001902674 0.025792341 0.006948277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -451.656361457253 -451.656370410090 -0.000008952837 -451.656370093915 0.000000316175 -451.656370569307 -0.000000475393 -451.656370572248 -0.000000002940 -451.656370576172 -0.000000003925 -451.656370576292 -0.000000000119 -451.656370576324 -0.000000000032 -451.656370576317 0.000000000008 -451.656370576 9 4.414359504851e+02 -2.146406614649e+03 7.035607134427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 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 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 -18.763194 -14.027352 -9.961020 -9.952938 -9.948697 -9.943743 -9.918790 -9.917101 -9.913420 -9.908870 -0.931994 -0.866406 -0.780446 -0.707556 -0.686365 -0.667794 -0.620288 -0.585224 -0.559880 -0.534634 -0.495889 -0.460970 -0.458616 -0.418062 -0.411624 -0.403430 -0.394919 -0.383526 -0.363896 -0.356194 -0.342338 -0.313977 -0.310080 -0.290718 -0.281474 -0.235867 -0.233031 -0.229811 -0.221887 -0.175354 -0.060120 -0.047084 -0.030769 0.037518 0.041855 0.050767 0.052237 0.059097 0.088073 0.094791 0.099940 0.108775 0.119121 0.126758 0.142605 0.148731 0.162469 0.168653 0.184957 0.189492 0.206616 0.214855 0.227189 0.262881 0.283471 0.288619 0.297104 0.301084 0.308109 0.321972 0.328265 0.341296 0.357329 0.362129 0.368901 0.382081 0.389556 0.397994 0.403063 0.421235 0.432095 0.434828 0.442243 0.445619 0.481162 0.487167 0.546767 0.568448 0.607095 0.612007 0.624195 0.633393 0.662413 0.687639 0.756436 0.767799 0.793923 0.821119 0.862809 0.874662 0.886275 0.913724 0.927807 0.934301 0.956570 0.977654 1.001962 1.035934 1.046630 1.075272 1.091792 1.104710 1.114433 1.181592 1.233267 1.289467 1.316729 1.452355 1.503983 1.615873 12.857807 22.274508 22.466946 22.528507 22.560928 22.590762 22.622590 22.682235 22.766728 31.519086 41.469149 29.119101 22.046906 15.957612 15.960011 15.958443 15.957853 15.955510 15.955307 15.955040 15.954902 2.508576 1.869585 1.511903 1.525676 1.590940 1.385174 1.032514 1.463194 1.480545 1.477361 1.217923 1.423231 1.350256 1.301039 1.245826 1.360010 1.317226 1.193866 1.444563 1.230927 1.076116 1.366114 1.159785 1.428296 1.782932 1.285129 1.233298 0.570925 1.586947 1.477408 1.243287 1.367888 1.537982 1.435111 0.341091 0.316062 0.670941 0.925295 1.520718 1.306749 1.301357 1.380217 1.486666 1.529096 1.150967 1.281707 1.241931 1.428626 1.443578 1.249521 1.511766 1.034087 1.176709 1.132671 1.543740 1.394289 1.918778 1.440124 1.542000 2.278371 1.366176 1.409070 1.437353 1.422817 1.988154 1.962713 2.018604 1.954712 1.777174 1.951592 1.795105 1.858430 2.157549 2.065504 1.868620 1.766914 2.345612 2.228470 2.376202 2.266817 2.340954 2.444199 2.805147 2.416666 2.390274 1.150545 2.721110 2.765813 2.827839 2.860186 2.517930 2.575440 2.889936 2.663827 2.764532 3.003541 2.533166 2.871692 2.709493 2.481602 2.707586 2.602112 2.375905 2.454474 2.591963 2.827019 2.676783 2.902765 3.841821 4.752429 2.833584 57.398321 57.408046 57.381325 57.406642 57.381207 57.385888 57.396202 57.381336 80.070606 105.852795 4.414359504850D+02 PT1059.100S 2018-04-10T09:58:41.000+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 I O N C C C C C C C C H H H H H H H H H H 0.094268 -0.434876 -0.388686 -0.437462 0.460363 -0.309213 -0.377226 -0.426282 -0.165303 -0.125098 -0.401907 0.236897 0.221482 0.277441 0.218282 0.194128 0.270404 0.234174 0.249995 0.247473 0.361144 0.00000 -9.94374 -9.91879 -9.91710 -9.91342 -9.90887 -0.93199 -0.86641 -0.78045 -0.70756 -0.68637 -0.66779 -0.62029 -0.58522 -0.55988 -0.53463 -0.49589 -0.46097 -0.45862 -0.41806 -0.41162 -0.40343 -0.39492 -0.38353 -0.36390 -0.35619 -0.34234 -0.31398 -0.31008 -0.29072 -0.28147 -0.23587 -0.23303 -0.22981 -0.22189 -0.17535 -0.06012 -0.04708 -0.03077 0.03752 0.04186 0.05077 0.05224 0.05910 0.08807 0.09479 0.09994 0.10878 0.11912 0.12676 0.14261 0.14873 0.16247 0.16865 0.18496 0.18949 0.20662 0.21485 0.22719 0.26288 0.28347 0.28862 0.29710 0.30108 0.30811 0.32197 0.32827 0.34130 0.35733 0.36213 0.36890 0.38208 0.38956 0.39799 0.40306 0.42123 0.43209 0.43483 0.44224 0.44562 0.48116 0.48717 0.54677 0.56845 0.60709 0.61201 0.62420 0.63339 0.66241 0.68764 0.75644 0.76780 0.79392 0.82112 0.86281 0.87466 0.88627 0.91372 0.92781 0.93430 0.95657 0.97765 1.00196 1.03593 1.04663 1.07527 1.09179 1.10471 1.11443 1.18159 1.23327 1.28947 1.31673 1.45236 1.50398 1.61587 12.85781 22.27451 22.46695 22.52851 22.56093 22.59076 22.62259 22.68223 22.76673 31.51909 41.46915 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 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.03522 0.95785 0.75776 1.06078 1.01524 0.38145 0.84326 0.78754 0.01262 0.04015 0.03247 1.13236 0.85950 0.94728 0.90544 1.14925 1.20280 1.08334 0.36388 0.42991 0.36723 1.15906 0.83129 0.80819 0.73907 0.97031 1.00245 1.15122 0.15273 0.20790 0.40607 1.17432 0.81428 0.73349 0.62905 0.84809 0.87197 0.91866 0.10327 0.16578 0.15308 1.17443 0.81413 0.76831 0.30398 0.83437 0.90686 0.82086 -0.06465 -0.09963 0.08719 1.17445 0.81427 0.74819 0.58381 0.87787 0.96009 0.73788 0.11702 0.21519 0.05285 1.17432 0.81415 0.74824 0.52143 0.91935 0.88438 0.83130 0.12070 0.15096 0.20672 1.17432 0.81415 0.74617 0.53717 0.89545 0.88896 0.84656 0.10043 0.17664 0.23988 1.17442 0.81407 0.75703 0.52767 0.89415 0.89279 0.81851 -0.08561 0.15274 0.20655 1.17442 0.81410 0.75845 0.50841 0.91785 0.88415 0.80440 0.03291 0.10681 0.12644 1.17450 0.81408 0.74110 0.67086 0.77780 0.90632 0.84788 0.08804 0.13513 0.22551 0.51217 0.25097 0.51222 0.27154 0.49972 0.20948 0.51517 0.26716 0.51403 0.29917 0.51244 0.21663 0.51461 0.26454 0.51395 0.24157 0.51412 0.24181 0.48466 0.15821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O N C C C C C C C C H H H H H H H H H H 0.075661 -0.440995 -0.428285 -0.411973 0.454146 -0.281628 -0.371552 -0.419745 -0.152309 -0.127936 -0.381208 0.236860 0.216247 0.290797 0.217670 0.186804 0.270924 0.220844 0.244478 0.244072 0.357126 0.00000 -1.27405703e+00 -6.63722895e-01 1.25551958e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2383 -1.6870 3.1912 4.8494 -83.3298 -75.9859 -83.0121 1.6204 -8.1534 -2.4441 -2.5538 4.7900 -2.2362 1.6204 -8.1534 -2.4441 -198.8172 -24.0030 83.5632 -59.2646 -17.8618 55.0582 -56.8918 -13.8304 31.4452 -11.3512 -4012.2101 -346.7021 -574.7135 34.3095 229.1755 24.7399 67.1086 349.1614 85.9920 -738.7491 -811.7826 -146.1690 32.8819 117.0549 36.9818 0 -451.6563706 5.956E-9 3.248E-5 -1.8987025,3.5612563,-1.6625538,1.2047456,-6.061877,-1.8171133 C01 [X(C8H10I1N1O1)] -1.274057 -0.6637229 1.2555196 @ 0.000017814 0.000002495 -0.000019406 0.000039975 -0.000016743 -0.000074915 0.000003294 0.000070397 0.000031636 0.000086847 -0.000098536 0.000000899 -0.000095946 -0.000008382 0.000035169 -0.000047881 -0.000006186 0.000093096 0.000042111 0.000032935 -0.000035661 0.000029187 -0.000013733 0.000012747 -0.000018676 -0.000016072 -0.000004148 0.000006860 0.000017945 -0.000024660 0.000000624 -0.000020284 0.000005267 0.000006134 0.000001772 -0.000005869 -0.000019261 0.000027906 0.000022459 -0.000013142 -0.000004003 -0.000027139 0.000014730 0.000002799 0.000006364 0.000008773 0.000012859 -0.000011833 -0.000029489 -0.000008886 -0.000001981 0.000000444 0.000004241 -0.000006977 0.000000937 0.000002084 0.000001478 -0.000001418 -0.000006573 -0.000008295 -0.000031917 0.000023967 0.000011769 252.9961699999999 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292111 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.9961699999999 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16034.inp" -scrdir="/scratch/" chk=000292111-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 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 5 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000062 0.053458 0.015398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.946310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.7535886287 131 299 131 40 40 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 21 21 21 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 0 252.9961699999999 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.375528 0.000000 6.405770 3.028861 0.000000 7.382992 2.501614 1.469716 0.000000 5.002318 3.451073 1.404007 2.555227 0.000000 8.088297 1.465637 2.519852 1.545199 3.486147 0.000000 4.445293 3.281913 2.482556 3.037523 1.426695 3.738992 0.000000 4.438980 4.713821 2.441998 3.823744 1.427372 4.760062 2.449544 0.000000 3.110397 4.450529 3.763052 4.444000 2.464082 5.102188 1.411635 2.818678 0.000000 3.111399 5.586156 3.738731 5.015673 2.469962 5.888853 2.831865 1.408064 2.447249 0.000000 2.155856 5.475739 4.249995 5.262629 2.846481 6.028905 2.447404 2.439136 1.410615 1.413072 0.000000 7.062088 2.756922 2.110514 1.105487 2.692438 2.177764 2.706471 4.048643 4.041334 5.042887 5.036143 0.000000 8.239598 3.438432 2.108346 1.108368 3.356446 2.171590 4.009771 4.447118 5.387266 5.722589 6.110843 1.779466 0.000000 6.897860 3.781869 1.019788 2.136483 2.069315 3.086378 3.371428 2.574256 4.532932 3.978204 4.772855 2.952217 2.341391 0.000000 8.902150 2.051258 3.459957 2.184165 4.417174 1.103926 4.492354 5.750095 5.836472 6.849381 6.883832 2.493324 2.503525 4.024137 0.000000 8.639029 2.132848 2.799745 2.187029 3.922847 1.111568 4.458970 4.997985 5.798695 6.218699 6.556602 3.096932 2.504267 3.023243 1.799568 0.000000 5.269745 2.671013 2.752471 2.745374 2.197056 3.219709 1.093774 3.451057 2.162096 3.924974 3.428509 2.189142 3.767900 3.757666 3.776836 4.124729 0.000000 5.275108 5.253337 2.670748 4.124894 2.190107 5.077634 3.448150 1.097440 3.916028 2.165352 3.428786 4.559560 4.535397 2.359194 6.093598 5.105708 4.368142 0.000000 3.180323 4.802180 4.645743 5.095188 3.449380 5.615387 2.167425 3.912878 1.094238 3.441846 2.180562 4.532129 6.068878 5.494833 6.215314 6.415671 2.471957 5.010252 0.000000 3.184366 6.584614 4.609248 5.962905 3.455807 6.849286 3.925866 2.168526 3.442513 1.094032 2.184552 6.057096 6.589209 4.667032 7.840772 7.081675 5.018956 2.482144 4.352440 0.000000 6.672998 0.991865 2.684342 2.681911 2.874537 2.014683 2.829297 3.984182 3.909161 4.806174 4.774568 3.045561 3.691959 3.391644 2.881691 2.415871 2.530093 4.530371 4.387924 5.761149 0.000000 C8H10INO 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 0 252.9961699999999 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21IONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3547096 0.2159206 0.2035160 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= 3655 NPrTT= 18201 LenC2= 3521 LenP2D= 12463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.37D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -451.488391175031 -451.522689892846 -0.034298717816 -451.642025580960 -0.119335688114 -451.647324153720 -0.005298572760 -451.655066380553 -0.007742226833 -451.656299593910 -0.001233213357 -451.656336326293 -0.000036732384 -451.656338773764 -0.000002447471 -451.656339217135 -0.000000443371 -451.656339286257 -0.000000069122 -451.656339289284 -0.000000003027 -451.656339290257 -0.000000000972 -451.656339290270 -0.000000000013 -451.656339290278 -0.000000000007 -451.656339290 14 4.414360389738e+02 -2.146406623037e+03 7.035606561446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 402653184 MDV= 365200341 LenX= 365200341 LenY= 365182739 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652839 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537318. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.52D-15 1.52D-09 XBig12= 3.92D+02 1.42D+01. AX will form 66 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.52D-15 1.52D-09 XBig12= 7.08D+01 1.99D+00. 63 vectors produced by pass 2 Test12= 5.52D-15 1.52D-09 XBig12= 6.14D-01 2.59D-01. 63 vectors produced by pass 3 Test12= 5.52D-15 1.52D-09 XBig12= 5.73D-04 3.41D-03. 39 vectors produced by pass 4 Test12= 5.52D-15 1.52D-09 XBig12= 4.29D-08 3.40D-05. 3 vectors produced by pass 5 Test12= 5.52D-15 1.52D-09 XBig12= 6.14D-12 3.72D-07. 1 vectors produced by pass 6 Test12= 5.52D-15 1.52D-09 XBig12= 1.19D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.460 10.841 98.827 7.835 -12.351 59.487 343.321 27.839 194.169 15.990 -35.014 93.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.500S 2018-04-10T10:01:35.000+02:00 -18.76319 -14.02735 -9.96102 -9.95294 -9.94869 -9.94375 -9.91879 -9.91710 -9.91342 -9.90887 -0.93199 -0.86641 -0.78044 -0.70756 -0.68637 -0.66780 -0.62029 -0.58522 -0.55988 -0.53463 -0.49589 -0.46097 -0.45862 -0.41806 -0.41162 -0.40343 -0.39492 -0.38353 -0.36390 -0.35620 -0.34234 -0.31398 -0.31008 -0.29072 -0.28148 -0.23587 -0.23303 -0.22982 -0.22189 -0.17536 -0.06012 -0.04708 -0.03077 0.03752 0.04186 0.05075 0.05225 0.05911 0.08807 0.09479 0.09995 0.10878 0.11912 0.12676 0.14261 0.14873 0.16247 0.16865 0.18496 0.18949 0.20661 0.21485 0.22718 0.26288 0.28347 0.28860 0.29711 0.30109 0.30810 0.32197 0.32826 0.34130 0.35726 0.36216 0.36891 0.38206 0.38957 0.39800 0.40305 0.42122 0.43214 0.43481 0.44224 0.44562 0.48117 0.48714 0.54677 0.56847 0.60707 0.61199 0.62419 0.63336 0.66241 0.68764 0.75641 0.76782 0.79393 0.82111 0.86282 0.87467 0.88629 0.91372 0.92781 0.93429 0.95656 0.97765 1.00196 1.03593 1.04659 1.07527 1.09179 1.10470 1.11443 1.18159 1.23326 1.28946 1.31671 1.45234 1.50400 1.61586 12.85780 22.27451 22.46694 22.52850 22.56093 22.59076 22.62259 22.68224 22.76673 31.51909 41.46915 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 I O N C C C C C C C C H H H H H H H H H H 0.075667 -0.440996 -0.428298 -0.411822 0.454033 -0.281713 -0.371355 -0.419768 -0.152307 -0.127939 -0.381251 0.236819 0.216227 0.290804 0.217679 0.186819 0.270860 0.220877 0.244475 0.244071 0.357118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O N C C C C C C C C 0.075667 -0.083878 -0.137494 0.041225 0.454033 0.122785 -0.100495 -0.198891 0.092167 0.116131 -0.381251 0.00000 1.50034388e+00 1.17028640e+00 1.40633194e-01 2.06460032e+02 1.08413627e+01 9.88271137e+01 7.83503237e+00 -1.23506864e+01 5.94874573e+01 -7.6896 -1.7109 0.0003 0.0005 0.0006 12.2437 33.7019 62.3401 86.9826 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 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