Gaussian 09 GINC-KIMIK2109 CBGUSER 000151477 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.11449999999999 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11117.inp" -scrdir="/scratch/" chk=000151477.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 3 15 4 16 17 4 5 6 7 8 9 10 11 12 13 14 1.8433 1.3414 1.4625 1.0181 1.0181 1.545 1.5346 1.5346 1.097 1.0969 1.0963 1.0969 1.0957 1.0963 1.0967 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 16 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 17 17 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 96.7926 110.2368 110.2153 106.5114 107.5539 107.4471 107.66 111.706 112.2067 110.0365 113.3337 107.5592 107.7113 110.5803 110.5271 106.8587 111.6568 111.6293 111.4597 107.9298 107.4486 106.4571 111.64 111.6631 111.3658 107.9766 107.3572 106.5841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 17 17 17 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 5 6 3 7 8 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -60.7766 178.8235 60.3362 59.7707 -62.7795 -177.6379 -57.5221 179.9277 65.0693 -178.14 -57.2808 60.8428 -60.4692 60.3901 178.5136 63.6429 -175.4978 -57.3742 64.7323 -56.183 -175.0859 -53.0026 -173.9179 67.1792 -178.3248 60.7599 -58.1431 -64.5513 56.436 175.4593 53.6029 174.5902 -66.3865 178.6388 -60.374 58.6494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 1953 NPrTT= 9203 LenC2= 1922 LenP2D= 6939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.59D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00279 0.00302 0.00335 0.00614 0.00874 0.03296 0.03920 0.05433 0.05457 0.05487 0.05588 0.05644 0.06194 0.06644 0.09805 0.13202 0.13793 0.15868 0.15999 0.16000 0.16003 0.16016 0.16037 0.16088 0.16225 0.16491 0.16550 0.18402 0.23178 0.27040 0.27799 0.28991 0.29294 0.34012 0.34029 0.34032 0.34079 0.34093 0.34135 0.34197 0.34403 0.37406 0.44633 0.44916 RFO step: Lambda=-3.52111280D-07. 1 2 3 0.00212664 0.00000297 0.00000000 0.00001749 0.00001736 0.00001736 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.65784 2.62140 2.76838 1.92839 1.92862 2.96209 2.91536 2.91339 2.08989 2.09447 2.08837 2.08661 2.09082 2.09066 2.08503 2.09426 1.66854 2.03899 2.04274 1.99453 1.87572 1.82983 1.90680 1.94678 1.95312 1.94573 2.02373 1.90098 1.89185 1.88632 1.89322 1.86128 1.94105 1.94055 1.91437 1.89069 1.89375 1.88181 1.94384 1.93500 1.92426 1.88652 1.88728 1.88511 -1.05598 -3.12929 1.06660 1.25266 -0.87864 -2.89732 -1.20549 2.94639 0.92771 -3.09898 -0.95993 1.05173 -1.10250 1.03655 3.04821 1.09082 -3.05331 -1.04166 1.05194 -1.05662 -3.13634 -0.97279 -3.08136 1.12211 3.11300 1.00443 -1.07529 -1.10045 1.00093 3.08762 0.97464 3.07601 -1.12048 -3.11465 -1.01328 1.07341 -0.00027 0.00013 -0.00004 0.00003 0.00001 0.00007 0.00008 0.00006 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00007 0.00001 0.00005 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00144 0.00013 0.00006 0.00004 0.00004 0.00027 -0.00034 0.00013 0.00016 0.00009 0.00010 0.00011 0.00005 0.00010 0.00012 0.00003 -0.00026 0.00053 0.00046 0.00019 0.00037 0.00003 0.00028 -0.00008 -0.00010 -0.00044 0.00024 0.00008 0.00007 -0.00008 -0.00018 -0.00016 0.00006 0.00011 -0.00026 -0.00013 0.00013 0.00010 -0.00016 -0.00002 -0.00006 0.00004 0.00009 0.00011 0.00039 0.00030 0.00066 0.00081 0.00067 0.00079 -0.00139 -0.00152 -0.00141 0.00171 0.00192 0.00159 0.00191 0.00212 0.00180 0.00119 0.00140 0.00107 -0.00004 0.00001 -0.00001 -0.00045 -0.00040 -0.00042 0.00008 0.00013 0.00011 0.00014 0.00007 0.00016 0.00071 0.00064 0.00074 0.00019 0.00012 0.00021 -0.00067 0.00033 -0.00037 -0.00009 -0.00012 0.00013 0.00068 0.00023 -0.00009 0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00010 -0.00009 0.00076 0.00005 0.00001 0.00045 -0.00001 0.00036 0.00045 -0.00035 -0.00042 0.00005 -0.00002 -0.00023 0.00016 -0.00023 0.00010 0.00024 0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00003 0.00012 -0.00010 -0.00033 -0.00007 0.00015 0.00024 -0.00030 -0.00006 -0.00055 0.00002 0.00052 0.00027 -0.00089 -0.00039 -0.00064 0.00212 0.00163 0.00185 0.00236 0.00186 0.00208 0.00183 0.00133 0.00155 -0.00059 -0.00061 -0.00063 -0.00061 -0.00063 -0.00064 0.00018 0.00016 0.00015 0.00024 0.00017 0.00019 0.00026 0.00018 0.00021 -0.00049 -0.00057 -0.00055 -0.00211 0.00046 -0.00031 -0.00006 -0.00008 0.00040 0.00034 0.00036 0.00007 0.00013 0.00005 0.00007 0.00001 0.00006 0.00002 -0.00006 0.00050 0.00066 0.00055 0.00074 0.00036 0.00038 0.00073 -0.00044 -0.00052 -0.00039 0.00022 -0.00015 0.00023 -0.00030 -0.00008 0.00008 0.00009 0.00007 -0.00026 -0.00011 0.00009 0.00013 -0.00004 -0.00011 -0.00039 -0.00003 0.00025 0.00036 0.00010 0.00023 0.00011 0.00081 0.00118 0.00104 -0.00226 -0.00190 -0.00203 0.00383 0.00355 0.00344 0.00427 0.00398 0.00388 0.00301 0.00273 0.00262 -0.00064 -0.00060 -0.00064 -0.00106 -0.00103 -0.00107 0.00026 0.00029 0.00026 0.00038 0.00023 0.00035 0.00097 0.00083 0.00095 -0.00031 -0.00046 -0.00033 3.65574 2.62186 2.76806 1.92834 1.92854 2.96249 2.91570 2.91374 2.08996 2.09460 2.08842 2.08668 2.09083 2.09072 2.08505 2.09420 1.66904 2.03964 2.04329 1.99527 1.87608 1.83021 1.90753 1.94634 1.95259 1.94535 2.02394 1.90083 1.89208 1.88602 1.89314 1.86136 1.94114 1.94061 1.91411 1.89058 1.89384 1.88195 1.94379 1.93488 1.92387 1.88649 1.88753 1.88546 -1.05588 -3.12905 1.06671 1.25348 -0.87747 -2.89628 -1.20775 2.94449 0.92568 -3.09515 -0.95638 1.05517 -1.09823 1.04054 3.05208 1.09384 -3.05058 -1.03903 1.05131 -1.05722 -3.13698 -0.97386 -3.08239 1.12104 3.11326 1.00473 -1.07503 -1.10007 1.00116 3.08797 0.97561 3.07684 -1.11954 -3.11496 -1.01373 1.07308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000041 0.007057 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.094519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 3 15 4 16 17 4 5 6 7 8 9 10 11 12 13 14 1.9356 1.3872 1.465 1.0205 1.0206 1.5675 1.5427 1.5417 1.1059 1.1083 1.1051 1.1042 1.1064 1.1063 1.1033 1.1082 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 3 4 4 16 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 17 17 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 95.6003 116.8253 117.0405 114.278 107.4708 104.8414 109.2518 111.542 111.9054 111.4824 115.951 108.918 108.3951 108.0783 108.4734 106.6437 111.2142 111.1852 109.6853 108.3287 108.5036 107.82 111.3737 110.8671 110.2517 108.0896 108.1332 108.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 16 16 16 17 17 17 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 6 3 7 8 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -60.5031 -179.2949 61.1118 71.7724 -50.3426 -166.0042 -69.0696 168.8154 53.1538 -177.5585 -54.9998 60.2596 -63.1686 59.3901 174.6494 62.4995 -174.9418 -59.6825 60.2719 -60.5398 -179.6993 -55.7369 -176.5487 64.2919 178.3615 57.5498 -61.6097 -63.051 57.349 176.9073 55.8427 176.2427 -64.199 -178.4565 -58.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 94.11449999999999 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.098056 0.000000 1.843349 2.513199 0.000000 2.739166 1.462529 1.545038 0.000000 2.729349 3.032352 1.534630 2.548740 0.000000 2.732974 3.072644 1.534572 2.556221 2.514704 0.000000 2.894042 2.076131 2.186774 1.096953 2.807435 3.505061 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-0.64941 -0.05170 -0.83974 0.24671 0.66091 0.11931 0.16649 0.02053 0.03670 -0.01338 -0.07627 -0.00398 -0.03839 -0.00724 0.02672 -0.09111 -0.01583 1 S 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 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 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 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74100 1.22743 0.97654 1.00969 1.06209 0.89206 1.79934 1.80172 1.79717 0.21149 0.21092 0.21090 0.70455 0.73797 0.69062 0.63156 0.69086 0.58456 1.15940 0.83097 0.84989 0.75429 1.06821 1.04145 0.95287 0.39829 0.31170 0.13243 1.17446 0.81399 0.71659 0.64815 0.81646 0.85350 0.87844 0.08773 0.10652 0.09319 1.17435 0.81419 0.73206 0.60193 0.79300 0.87763 0.96131 0.06516 0.11601 0.28577 1.17422 0.81430 0.72421 0.67949 0.93110 0.90947 0.88059 0.23391 0.18819 0.14671 1.17425 0.81427 0.72538 0.66707 0.93057 0.90093 0.88239 0.24331 0.17271 0.15177 0.51609 0.23573 0.51881 0.26140 0.51221 0.24822 0.51083 0.24555 0.51354 0.28170 0.51387 0.26492 0.51016 0.24021 0.51548 0.28729 0.51456 0.39571 0.51111 0.22565 0.51156 0.23018 -0.3008 1.8727 0.6768 2.0139 -56.2860 -45.9867 -43.3950 -2.8437 1.9530 -2.2839 -7.7301 2.5691 5.1609 -2.8437 1.9530 -2.2839 -28.0869 17.3705 -2.6887 -12.2891 19.8648 0.2908 -14.4415 3.2782 2.5199 -4.3084 -682.2376 -288.2400 -231.3555 10.8855 1.0282 38.6417 -2.6869 -3.6296 1.5310 -141.0524 -128.8685 -84.7864 -5.5949 5.2677 10.7235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.217367 0.000000 1.935648 2.571536 0.000000 2.832927 1.464961 1.567470 0.000000 2.767053 3.128678 1.542742 2.571549 0.000000 2.844550 3.128919 1.541698 2.576221 2.549299 0.000000 2.914875 2.102313 2.180802 1.105923 2.786440 3.510916 0.000000 2.972769 2.097451 2.187777 1.108345 3.513403 2.802184 1.775851 0.000000 2.931980 3.437356 2.198908 2.799471 1.105116 3.515727 2.559654 3.788123 0.000000 2.933914 4.154717 2.197840 3.538271 1.104188 2.795519 3.784428 4.358868 1.791083 0.000000 3.781351 2.845072 2.180406 2.845747 1.106415 2.805833 3.194508 3.858412 1.794863 1.786373 0.000000 3.060537 3.438863 2.200915 2.809486 3.518324 1.106330 3.794098 2.581452 4.372515 3.811981 3.824864 0.000000 2.998232 4.155024 2.192266 3.538083 2.793936 1.103348 4.348650 3.795324 3.806541 2.585910 3.154702 1.788683 0.000000 3.845333 2.855335 2.188113 2.860127 2.814083 1.108234 3.866857 3.216094 3.832341 3.157751 2.616303 1.793132 1.789308 0.000000 1.387187 4.308352 2.488993 2.927207 3.785395 2.955666 3.207837 2.532274 4.069557 4.077885 4.639814 2.644755 3.299363 3.979930 0.000000 4.668362 1.020463 2.971903 2.129953 3.005527 3.664687 2.434034 2.995102 3.173210 4.050877 2.481906 4.197043 4.569730 3.274864 5.010167 0.000000 4.690626 1.020584 2.955495 2.132398 3.641409 2.986082 3.003221 2.445051 4.177316 4.543115 3.236923 3.163110 4.030846 2.464246 4.615297 1.714457 0.000000 3.8007726 1.8012888 1.7203448 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9203 LenC2= 1921 LenP2D= 6876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.96D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -611.260317447777 -611.299061553434 -0.038744105657 -611.432717930177 -0.133656376743 -611.435816832363 -0.003098902186 -611.439555930778 -0.003739098416 -611.439574887633 -0.000018956855 -611.439582203381 -0.000007315748 -611.439582531004 -0.000000327622 -611.439650983596 -0.000068452593 -611.439651152429 -0.000000168833 -611.439651151254 0.000000001175 -611.439651157463 -0.000000006209 -611.439651157856 -0.000000000392 -611.439651157864 -0.000000000008 -611.439651157864 -0.000000000001 -611.439651158 15 6.095913763572e+02 -2.085919290240e+03 5.427972358444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9348485. IVT= 44144 IEndB= 44144 NGot= 2818572288 MDV= 2810141585 LenX= 2810141585 LenY= 2810133044 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18355864e-01 7.36784059e-01 2.66271987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030493837 -0.007814416 -0.024016369 -0.006113265 0.003560180 0.000792835 -0.006813064 0.009269632 0.004422651 -0.005300950 0.000284791 -0.001677535 0.003048119 -0.001063966 -0.004087622 -0.002880944 0.003730491 0.002509254 0.004122708 -0.003230140 -0.004185124 0.002623611 -0.003528901 0.005856389 0.000510944 -0.004473029 -0.004535539 0.004952071 0.001424727 0.000641590 -0.005700305 0.003783730 0.002100738 0.000510804 -0.004020254 0.005486969 0.004562603 0.000576947 -0.001417107 -0.007119314 0.005331120 -0.000286777 -0.004495726 -0.008733754 0.018575701 -0.006152851 0.001179680 -0.011849794 -0.006248279 0.003723162 0.011669740 0.030493837 0.007712642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.447683045224 -611.447700306953 -0.000017261729 -611.447699942479 0.000000364475 -611.447700701393 -0.000000758914 -611.447700711442 -0.000000010049 -611.447700712881 -0.000000001439 -611.447700712914 -0.000000000033 -611.447700712919 -0.000000000005 -611.447700712918 0.000000000001 -611.447700713 9 6.091703622747e+02 -2.072273957833e+03 5.363727750599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9347555. IVT= 44144 IEndB= 44144 NGot= 2818572288 MDV= 2810141585 LenX= 2810141585 LenY= 2810133044 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= 4095 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 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 -88.066457 -13.975948 -9.943481 -9.924548 -9.891864 -9.891849 -7.668439 -5.691666 -5.687101 -5.677142 -0.804972 -0.736270 -0.638285 -0.625561 -0.602234 -0.488012 -0.456628 -0.414576 -0.408872 -0.386766 -0.373417 -0.347270 -0.322748 -0.320593 -0.307247 -0.297739 -0.271400 -0.199051 -0.176110 -0.002050 0.027950 0.055029 0.101742 0.114263 0.119362 0.127109 0.137416 0.156672 0.168049 0.182783 0.186812 0.191941 0.203353 0.210485 0.243327 0.262862 0.289333 0.307741 0.320654 0.323698 0.346793 0.375407 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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 1 S 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 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74104 1.22737 0.97725 1.00949 1.06562 0.90070 1.79903 1.80041 1.79658 0.21182 0.21139 0.21127 0.69591 0.71667 0.67739 0.67985 0.69936 0.61485 1.15920 0.83135 0.82621 0.72019 1.03606 1.11320 0.95369 0.36129 0.41927 0.15279 1.17460 0.81397 0.72002 0.65119 0.78450 0.83103 0.87264 0.08661 0.10136 0.08086 1.17440 0.81424 0.73112 0.60618 0.78395 0.86844 0.95589 0.04573 0.12698 0.26027 1.17425 0.81432 0.72409 0.68629 0.92565 0.90572 0.87388 0.23230 0.18971 0.14599 1.17428 0.81430 0.72514 0.67620 0.92586 0.89519 0.87817 0.24055 0.17257 0.15489 0.51247 0.25074 0.51439 0.27623 0.50889 0.25909 0.50860 0.25498 0.50847 0.28522 0.51003 0.27583 0.50819 0.25023 0.50860 0.29071 0.49409 0.41742 0.50137 0.21926 0.50169 0.22093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N C C C C H H H H H H H H H H H -0.036005 -0.573247 -0.116789 -0.367204 -0.672202 -0.657150 0.236792 0.209381 0.232023 0.236424 0.206309 0.214147 0.241585 0.200691 0.088482 0.279376 0.277388 0.00000 -4.95924028e-01 6.83634672e-01 2.71220838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2605 1.7376 0.6894 2.2547 -53.0238 -46.7980 -43.4449 -2.5702 1.7306 -2.1189 -5.2682 0.9576 4.3107 -2.5702 1.7306 -2.1189 -45.6969 17.4412 -1.3328 -12.7353 20.6834 0.2852 -17.2941 3.1533 3.2024 -4.4971 -682.9748 -301.4716 -237.1449 16.3191 4.9014 44.2968 -5.1862 0.4474 0.1025 -151.0802 -131.9895 -88.6623 -5.4347 7.0558 12.2003 0 -611.4477007 2.27E-9 8.271E-5 -3.9168086,0.7119182,3.2048904,-1.9108917,1.2866412,-1.5753784 C01 [X(C4H11N1S1)] -0.495924 0.6836347 0.2712208 @ -0.000203437 0.000216195 -0.000139463 -0.000006071 -0.000027298 -0.000046721 0.000319549 -0.000215956 0.000043857 -0.000089946 0.000012320 0.000064742 -0.000012097 0.000057537 -0.000102591 -0.000057965 0.000134011 0.000086732 -0.000002638 0.000000088 -0.000012439 0.000000623 0.000001720 0.000046433 0.000011526 -0.000025485 0.000003324 0.000019272 0.000003176 -0.000007132 -0.000031070 -0.000017053 0.000020735 0.000016613 -0.000010270 0.000000403 0.000021663 -0.000010619 -0.000012372 -0.000009778 -0.000034383 -0.000056945 -0.000011194 -0.000054135 0.000123329 0.000010926 -0.000010377 -0.000038052 0.000024022 -0.000019473 0.000026162 94.11449999999999 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000151477 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 94.11449999999999 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25848.inp" -scrdir="/scratch/" chk=000151477-Freq.chk nprocshared=12 mem=21GB #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 000151477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000084 0.025709 0.009953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.128861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 315.2831286676 90 200 90 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.217367 0.000000 1.935648 2.571535 0.000000 2.832927 1.464961 1.567470 0.000000 2.767053 3.128679 1.542743 2.571550 0.000000 2.844549 3.128919 1.541697 2.576221 2.549300 0.000000 2.914876 2.102312 2.180802 1.105922 2.786440 3.510916 0.000000 2.972769 2.097451 2.187777 1.108345 3.513404 2.802184 1.775851 0.000000 2.931979 3.437356 2.198908 2.799470 1.105116 3.515726 2.559654 3.788123 0.000000 2.933913 4.154716 2.197840 3.538271 1.104188 2.795519 3.784427 4.358867 1.791082 0.000000 3.781350 2.845072 2.180406 2.845748 1.106415 2.805833 3.194508 3.858413 1.794862 1.786373 0.000000 3.060537 3.438862 2.200915 2.809487 3.518325 1.106330 3.794098 2.581452 4.372514 3.811981 3.824864 0.000000 2.998232 4.155024 2.192266 3.538083 2.793937 1.103348 4.348650 3.795324 3.806541 2.585911 3.154702 1.788683 0.000000 3.845333 2.855335 2.188112 2.860128 2.814083 1.108235 3.866857 3.216095 3.832341 3.157751 2.616303 1.793132 1.789307 0.000000 1.387187 4.308352 2.488993 2.927207 3.785396 2.955665 3.207837 2.532275 4.069557 4.077884 4.639814 2.644755 3.299363 3.979930 0.000000 4.668362 1.020463 2.971903 2.129953 3.005528 3.664688 2.434033 2.995102 3.173210 4.050878 2.481907 4.197044 4.569730 3.274865 5.010167 0.000000 4.690626 1.020584 2.955495 2.132399 3.641410 2.986083 3.003221 2.445051 4.177316 4.543115 3.236923 3.163110 4.030846 2.464247 4.615297 1.714457 0.000000 C4H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)/rA:17SNCCCCHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;; 3.8007724 1.8012890 1.7203451 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= 1953 NPrTT= 9203 LenC2= 1921 LenP2D= 6876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.96D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -611.270184630690 -611.299915660910 -0.029731030221 -611.437617642117 -0.137701981206 -611.443137021588 -0.005519379472 -611.447642738619 -0.004505717030 -611.447669077231 -0.000026338613 -611.447676458083 -0.000007380851 -611.447677132635 -0.000000674552 -611.447671415082 0.000005717552 -611.447671566153 -0.000000151071 -611.447671562151 0.000000004002 -611.447671573467 -0.000000011316 -611.447671573828 -0.000000000361 -611.447671573862 -0.000000000034 -611.447671573862 0.000000000000 -611.447671574 15 6.091705174553e+02 -2.072274214102e+03 5.363728964049e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9348067. IVT= 44656 IEndB= 44656 NGot= 2818572288 MDV= 2810141073 LenX= 2810141073 LenY= 2810132532 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9342801. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.28D-15 1.85D-09 XBig12= 9.85D+01 4.24D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.28D-15 1.85D-09 XBig12= 1.17D+01 8.16D-01. 51 vectors produced by pass 2 Test12= 3.28D-15 1.85D-09 XBig12= 3.03D-02 3.13D-02. 51 vectors produced by pass 3 Test12= 3.28D-15 1.85D-09 XBig12= 6.73D-06 3.09D-04. 19 vectors produced by pass 4 Test12= 3.28D-15 1.85D-09 XBig12= 3.13D-10 2.30D-06. 3 vectors produced by pass 5 Test12= 3.28D-15 1.85D-09 XBig12= 1.60D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.622 -6.606 60.863 -0.795 -3.392 62.081 133.982 -16.108 95.556 -4.260 -9.247 99.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.300S Sat Sep 2 17:35:26 2017 -88.06645 -13.97595 -9.94348 -9.92455 -9.89186 -9.89185 -7.66843 -5.69166 -5.68709 -5.67713 -0.80497 -0.73627 -0.63828 -0.62556 -0.60224 -0.48801 -0.45663 -0.41457 -0.40887 -0.38677 -0.37342 -0.34727 -0.32275 -0.32059 -0.30725 -0.29774 -0.27140 -0.19905 -0.17611 -0.00205 0.02795 0.05503 0.10174 0.11426 0.11936 0.12711 0.13742 0.15667 0.16807 0.18278 0.18681 0.19194 0.20336 0.21049 0.24333 0.26287 0.28933 0.30774 0.32066 0.32371 0.34680 0.37540 0.39714 0.40209 0.45209 0.48075 0.48858 0.49731 0.53014 0.58634 0.60193 0.62033 0.69428 0.72337 0.80666 0.86811 0.94196 0.94671 0.97449 0.97660 0.99776 1.05634 1.08705 1.10249 1.12717 1.14500 1.19726 1.22568 1.25991 1.40450 5.13783 5.17480 5.19794 7.37221 22.47396 22.61013 22.62647 22.64513 31.46012 191.59805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N C C C C H H H H H H H H H H H -0.036051 -0.573200 -0.116726 -0.367315 -0.672149 -0.657027 0.236813 0.209377 0.232019 0.236411 0.206304 0.214108 0.241556 0.200653 0.088465 0.279380 0.277383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S N C C C C 0.052414 -0.016437 -0.116726 0.078875 0.002585 -0.000710 0.00000 -6.46907795e-01 4.96011850e-01 3.49985682e-01 7.96224270e+01 -6.60555183e+00 6.08634467e+01 -7.95252893e-01 -3.39195144e+00 6.20806930e+01 -30.4982 -19.7089 -10.9940 -0.0029 -0.0020 0.0020 108.9107 164.8631 205.8551 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 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 108.6802 164.6627 205.8473 213.9654 247.9000 273.2621 282.7729 311.5545 353.9569 384.6900 387.7199 436.7780 617.4218 781.4513 810.0402 834.4245 934.7032 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