Gaussian 16 GINC-N1084 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 16 17 101 (5D, 7F) def2SVP 33 33 33 33 33 33 33 33 33 C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] UwB97XD def2SVP FOpt #popt freq wb97xd def2svp 48.0428 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:1.5458,.4415,-.6919;.8482,-.6342,.0589;-.6768,-.595,-.0821;-1.302,.6454,.5474;1.1587,.7818,-1.6427;2.517,.8016,-.3875;1.1207,-.5876,1.1179;1.2035,-1.6163,-.2892;-.9346,-.6397,-1.1442;-1.1004,-1.4917,.3759;-.9149,1.5563,.0897;-1.0791,.6925,1.6152;-2.3864,.6455,.4327; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940550.1.pod_smp.q/Gau-33260.inp" -scrdir="/work/2940550.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 5 6 3 7 8 4 9 10 11 12 13 1.4858 1.0815 1.0797 1.532 1.0945 1.1009 1.525 1.0939 1.0925 1.0905 1.0918 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 120.2679 121.423 117.705 113.7241 109.9534 109.5451 109.6229 108.3611 105.2793 113.014 108.8449 109.0492 109.7205 109.6073 106.3847 111.1321 110.7996 111.3714 107.5717 107.9889 107.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 7 8 3 7 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 13 -34.9566 -158.3102 86.4518 154.1596 30.8061 -84.432 -65.8311 56.3332 172.0026 57.7024 179.8668 -64.4638 172.103 -65.7326 49.9368 59.6064 -59.9346 -179.9429 -62.0661 178.3929 58.3846 -178.5405 61.9184 -58.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 105 A 101 A 163 105 124.9918644953 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00346 0.00434 0.00946 0.03461 0.03925 0.04628 0.05297 0.05498 0.05566 0.08596 0.09717 0.12305 0.13087 0.15195 0.15917 0.16009 0.16012 0.16106 0.21511 0.21940 0.29548 0.31586 0.33507 0.34256 0.34334 0.34538 0.34588 0.34688 0.34836 0.35452 0.35926 0.37763 -2.54572533e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.81318 2.06822 2.06452 2.89576 2.08879 2.09938 2.88217 2.08640 2.08316 2.08109 2.08213 2.07924 2.10214 2.11341 2.05396 1.99389 1.91732 1.90994 1.91389 1.89358 1.82770 1.98059 1.90021 1.90251 1.91346 1.91294 1.84948 1.94095 1.93765 1.94542 1.87419 1.88218 1.88046 -0.55461 -2.71358 1.57213 2.76800 0.60903 -1.38845 -1.13060 1.00547 3.01549 1.03022 -3.11690 -1.10687 3.01689 -1.13023 0.87980 1.03467 -1.05098 3.13565 -1.09404 3.10349 1.00694 -3.11721 1.08033 -1.01623 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00007 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00005 0.00011 0.00011 -0.00022 0.00002 0.00013 -0.00009 0.00003 0.00016 -0.00020 -0.00005 0.00004 0.00002 0.00006 0.00014 -0.00007 -0.00010 -0.00006 0.00011 0.00007 0.00006 0.00036 0.00062 0.00035 -0.00074 -0.00048 -0.00075 -0.00002 -0.00015 0.00001 -0.00021 -0.00035 -0.00019 -0.00006 -0.00020 -0.00003 0.00001 -0.00002 0.00001 0.00019 0.00016 0.00019 -0.00003 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 0.00005 0.00000 0.00009 0.00000 -0.00005 0.00004 0.00001 -0.00011 0.00016 0.00008 -0.00005 0.00003 -0.00010 -0.00014 0.00000 0.00006 0.00008 -0.00007 -0.00005 -0.00004 0.00009 -0.00003 0.00013 -0.00011 -0.00023 -0.00007 -0.00032 -0.00012 -0.00026 -0.00022 -0.00002 -0.00016 -0.00032 -0.00012 -0.00027 0.00000 0.00005 0.00000 -0.00023 -0.00018 -0.00023 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00008 0.00016 0.00011 -0.00013 0.00002 0.00008 -0.00005 0.00004 0.00005 -0.00004 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00006 -0.00004 0.00002 0.00004 0.00002 0.00002 0.00045 0.00059 0.00048 -0.00084 -0.00071 -0.00082 -0.00034 -0.00027 -0.00025 -0.00043 -0.00037 -0.00035 -0.00038 -0.00032 -0.00030 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 2.81317 2.06820 2.06448 2.89581 2.08883 2.09936 2.88219 2.08644 2.08317 2.08110 2.08215 2.07926 2.10207 2.11357 2.05407 1.99376 1.91735 1.91002 1.91384 1.89362 1.82775 1.98055 1.90024 1.90250 1.91351 1.91290 1.84949 1.94089 1.93761 1.94544 1.87423 1.88220 1.88048 -0.55415 -2.71299 1.57261 2.76716 0.60832 -1.38927 -1.13094 1.00519 3.01524 1.02979 -3.11727 -1.10722 3.01651 -1.13055 0.87950 1.03469 -1.05095 3.13566 -1.09408 3.10347 1.00690 -3.11726 1.08028 -1.01628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000889 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.178311e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 5 6 3 7 8 4 9 10 11 12 13 1.4887 1.0945 1.0925 1.5324 1.1053 1.1109 1.5252 1.1041 1.1024 1.1013 1.1018 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 120.444 121.0894 117.6832 114.2415 109.8545 109.4314 109.6576 108.4942 104.7196 113.4793 108.8741 109.0058 109.6331 109.6036 105.9676 111.2081 111.019 111.4644 107.3832 107.8407 107.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 7 8 3 7 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 -31.7766 -155.4766 90.0766 158.5947 34.8947 -79.5521 -64.7786 57.609 172.7751 59.0272 -178.5852 -63.4191 172.855 -64.7574 50.4087 59.2823 -60.2167 179.6597 -62.6839 177.8171 57.6934 -178.6029 61.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0056859558 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:1.5458,.4415,-.6919;.8482,-.6342,.0589;-.6768,-.595,-.0821;-1.3021,.6454,.5474;1.1588,.7818,-1.6427;2.517,.8016,-.3875;1.1207,-.5876,1.118;1.2035,-1.6163,-.2892;-.9347,-.6397,-1.1442;-1.1004,-1.4918,.3759;-.9149,1.5563,.0897;-1.0791,.6925,1.6151;-2.3864,.6455,.4327; 0.000000 1.485755 0.000000 2.527047 1.531980 0.000000 3.112544 2.549417 1.525043 0.000000 1.081472 2.235363 2.774884 3.297094 0.000000 1.079659 2.246273 3.499150 3.934960 1.849579 0.000000 2.124949 1.094543 2.161304 2.777707 3.081864 2.479089 0.000000 2.124568 1.100874 2.149745 3.477477 2.754042 2.753397 1.744997 0.000000 2.743421 2.150859 1.093901 2.155972 2.579056 3.816331 3.056941 2.501315 0.000000 3.446736 2.152412 1.092452 2.153453 3.787795 4.350621 2.510260 2.401199 1.750506 0.000000 2.812233 2.812028 2.171193 1.090501 2.810857 3.546154 3.130063 3.833567 2.519016 3.067050 0.000000 3.503657 2.810060 2.168004 1.091784 3.953399 4.117559 2.593275 3.763939 3.067582 2.511424 1.760699 0.000000 4.094987 3.498586 2.174105 1.090411 4.110256 4.974029 3.780238 4.303997 2.499253 2.494983 1.764271 1.763383 0.000000 C4H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.5784,-.5905,-.1326;-.763,.5784,.287;.6413,.6019,-.3249;1.5204,-.5477,.1558;-1.482,-.9919,-1.1322;-2.3778,-.9703,.4858;-.6888,.6097,1.3786;-1.2799,1.5085,.0046;.5524,.5679,-1.4147;1.1192,1.5543,-.0843;1.0782,-1.5124,-.0951;1.6443,-.5139,1.24;2.5125,-.5046,-.2948; 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13.9034497 4.9530817 4.2516712 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:1.5535,.4495,-.6851;.85,-.6317,.0579;-.6762,-.5965,-.0753;-1.3115,.6454,.5413;1.1383,.8416,-1.6187;2.5668,.754,-.4129;1.1309,-.5971,1.1264;1.212,-1.6202,-.2972;-.9428,-.6574,-1.145;-1.0985,-1.4999,.3944;-.9258,1.5645,.073;-1.0917,.708,1.6192;-2.4052,.6397,.4219; 0.000000 1.488673 0.000000 2.537234 1.532371 0.000000 3.122594 2.556688 1.525180 0.000000 1.094453 2.250573 2.782583 3.271977 0.000000 1.092495 2.255954 3.529126 3.995420 1.871460 0.000000 2.134397 1.105340 2.170142 2.801991 3.099335 2.501368 0.000000 2.133242 1.110942 2.159252 3.493411 2.795032 2.735947 1.754991 0.000000 2.769190 2.159107 1.104077 2.162576 2.608169 3.852965 3.076194 2.507768 0.000000 3.463951 2.159538 1.102362 2.160918 3.813004 4.377942 2.514165 2.414784 1.761765 0.000000 2.822185 2.824347 2.180411 1.101266 2.764969 3.618177 3.164159 3.853468 2.533863 3.086095 0.000000 3.517639 2.828890 2.178455 1.101817 3.933846 4.185254 2.624109 3.794743 3.086575 2.524913 1.775335 0.000000 4.115013 3.513599 2.182875 1.100287 4.094120 5.042943 3.811812 4.325317 2.505201 2.507243 1.779294 1.778624 0.000000 C4H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.5833,-.5968,-.1254;-.7659,.5813,.2749;.6448,.6008,-.3232;1.5258,-.5464,.1605;-1.4465,-1.0586,-1.1082;-2.4402,-.9179,.4714;-.7034,.6377,1.377;-1.2893,1.5138,-.0263;.5664,.5696,-1.4241;1.1244,1.5632,-.0804;1.0825,-1.5226,-.0912;1.6512,-.5141,1.2547;2.5272,-.504,-.2933; 13.9034497 4.9530817 4.2516712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 0.7544 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H H H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 1 0.19589 -0.04126 0.02129 0.00041 -0.01323 -0.01351 0.00706 0.02853 -0.00037 -0.00055 0.00056 0.00004 -0.00011 220.21257 -46.38603 23.93885 0.45597 -59.14896 -60.38124 31.55956 127.51871 -1.64603 -2.43744 2.50000 0.16292 -0.47387 78.57732 -16.55169 8.54198 0.16270 -21.10582 -21.54553 11.26124 45.50185 -0.58734 -0.86974 0.89206 0.05813 -0.16909 73.45501 -15.47271 7.98514 0.15210 -19.72997 -20.14101 10.52714 42.53566 -0.54906 -0.81304 0.83391 0.05434 -0.15807 1 2 3 4 5 6 7 8 9 10 11 12 13 0.155704 -0.001797 0.018798 0.005533 -0.041830 0.038193 -0.004683 -0.005780 0.003757 0.003441 0.013971 0.004845 0.004652 0.156363 0.012258 -0.009603 0.003685 -0.022301 -0.024798 0.000959 0.016714 -0.003080 0.000980 -0.005059 -0.003387 -0.001990 -0.312067 -0.010461 -0.009194 -0.009218 0.064131 -0.013395 0.003724 -0.010934 -0.000677 -0.004421 -0.008912 -0.001458 -0.002661 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.700434 0.002061 0.009694 0.004910 -0.036955 0.007671 0.006001 0.003597 0.004947 0.005206 -0.003576 0.000709 0.000382 0.395039 0.008793 -0.013813 0.001274 0.002972 -0.047184 0.007426 0.002636 -0.006540 -0.000277 -0.000449 0.003724 -0.000943 -0.398259 -0.003442 -0.001941 0.002875 0.034369 -0.048378 0.011852 0.002121 -0.003567 -0.000073 0.000688 0.000197 0.000024 0.6116 0.7514 0.2475 -0.443 0.0661 0.8941 -0.6555 0.6565 -0.3733 -0.545 -0.5372 1.0822 -73.127 -72.088 145.215 -26.094 -25.723 51.816 -24.393 -24.046 48.439 1 C 13 -0.5228 0.1382 0.8412 0.8498 0.0072 0.527 0.0668 0.9904 -0.1212 -0.0165 0.0037 0.0128 -2.213 0.493 1.72 -0.79 0.176 0.614 -0.738 0.164 0.574 2 C 13 0.4366 -0.4378 0.786 -0.0457 0.8617 0.5054 0.8985 0.2566 -0.3562 -0.0158 -0.0113 0.027 -2.118 -1.51 3.629 -0.756 -0.539 1.295 -0.707 -0.504 1.21 3 C 13 -0.0166 -0.2022 0.9792 -0.6626 0.7356 0.1407 0.7488 0.6465 0.1462 -0.0098 -2.0E-4 0.01 -1.32 -0.025 1.345 -0.471 -0.009 0.48 -0.44 -0.008 0.449 4 C 13 0.745 0.6436 -0.1756 -0.6614 0.6782 -0.3203 -0.0871 0.3548 0.9309 -0.0745 -0.0025 0.077 -39.726 -1.332 41.058 -14.175 -0.475 14.65 -13.251 -0.444 13.695 5 H 1 0.2538 0.6538 0.7128 -0.6048 0.6824 -0.4105 0.7549 0.3269 -0.5686 -0.0746 -0.0025 0.0771 -39.785 -1.329 41.114 -14.196 -0.474 14.671 -13.271 -0.443 13.714 6 H 1 -0.331 -0.6106 0.7194 0.8619 -0.506 -0.0329 0.3842 0.6092 0.6938 -0.0098 -0.0085 0.0182 -5.203 -4.53 9.734 -1.857 -1.616 3.473 -1.736 -1.511 3.247 7 H 1 -0.3769 -0.0211 0.926 0.912 -0.1832 0.367 0.1619 0.9829 0.0883 -0.0121 -0.0054 0.0175 -6.432 -2.904 9.336 -2.295 -1.036 3.331 -2.146 -0.969 3.114 8 H 1 -0.2957 0.9175 0.2661 0.5965 -0.0403 0.8016 0.7461 0.3957 -0.5354 -0.0057 -0.0054 0.0111 -3.046 -2.863 5.909 -1.087 -1.022 2.108 -1.016 -0.955 1.971 9 H 1 0.0718 -0.0556 0.9959 -0.6163 0.7825 0.0881 0.7842 0.6201 -0.0219 -0.0044 -0.0031 0.0076 -2.367 -1.67 4.037 -0.845 -0.596 1.44 -0.79 -0.557 1.347 10 H 1 -0.0085 -0.1779 0.984 0.1808 0.9676 0.1765 0.9835 -0.1794 -0.024 -0.009 -0.0056 0.0146 -4.819 -2.989 7.808 -1.72 -1.066 2.786 -1.608 -0.997 2.604 11 H 1 -0.2159 0.9271 0.3064 -0.3661 -0.3678 0.8548 0.9052 0.0724 0.4188 -0.0035 -0.0031 0.0066 -1.86 -1.674 3.535 -0.664 -0.597 1.261 -0.621 -0.558 1.179 12 H 1 2.14828470e-02 1.09434201e-01 5.67559727e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003187945 -0.004113018 0.004278664 -0.004087093 0.003968755 -0.003986416 0.003751699 0.005502356 0.004099299 0.001886246 -0.006176197 -0.002699314 -0.003364724 0.002884644 -0.008080856 0.008236479 0.002890669 0.002676373 0.001827822 -0.000156522 0.006371804 0.002282103 -0.005515461 -0.001730057 -0.001819956 -0.000596072 -0.006271485 -0.002693695 -0.005394400 0.002476144 0.002549776 0.006015443 -0.002954742 0.001262426 0.000494059 0.006508323 -0.006643137 0.000195743 -0.000687737 0.008236479 0.004177193 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 open 1 1 1 -157.622082634543 -157.622114567351 -0.000031932808 -157.622119911238 -0.000005343887 -157.622120722695 -0.000000811456 -157.622120774242 -0.000000051547 -157.622120782362 -0.000000008120 -157.622120782459 -0.000000000097 -157.622120782475 -0.000000000016 -157.622120782478 -0.000000000004 -157.622120782 9 0.7545 1.555359422494e+02 -6.120664615457e+02 1.744770749365e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459401 LenY= 2147447935 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. Fock matrices will be formed incrementally for 20 cycles. 0.7545 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H H H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 1 0.20144 -0.04175 0.01627 0.00020 -0.01336 -0.01362 0.00864 0.02880 -0.00035 -0.00060 0.00056 0.00002 -0.00009 226.45215 -46.93637 18.29124 0.22626 -59.71787 -60.88306 38.60123 128.75041 -1.56814 -2.67075 2.48867 0.09364 -0.39145 80.80376 -16.74806 6.52677 0.08074 -21.30882 -21.72459 13.77388 45.94135 -0.55955 -0.95299 0.88802 0.03341 -0.13968 75.53631 -15.65629 6.10130 0.07547 -19.91974 -20.30840 12.87598 42.94651 -0.52308 -0.89087 0.83013 0.03123 -0.13057 1 2 3 4 5 6 7 8 9 10 11 12 13 0.069833 -0.002812 0.015765 0.005465 -0.043692 0.043547 -0.004932 -0.005652 0.003975 0.003409 0.013504 0.004892 0.004508 0.146238 0.011876 -0.007731 0.003447 -0.016384 -0.030495 0.001542 0.016496 -0.002970 0.000746 -0.004964 -0.003346 -0.001971 -0.216072 -0.009064 -0.008033 -0.008912 0.060077 -0.013052 0.003390 -0.010844 -0.001005 -0.004155 -0.008540 -0.001546 -0.002537 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.651038 0.003706 0.008967 0.004669 -0.036666 0.006093 0.006157 0.003450 0.004738 0.004953 -0.003583 0.000704 0.000357 0.440863 0.008311 -0.011526 0.000996 0.000199 -0.045669 0.007162 0.002453 -0.006260 -0.000265 -0.000739 0.003595 -0.000940 -0.471218 -0.004507 -0.001653 0.002505 0.036521 -0.044218 0.011886 0.001789 -0.003410 -0.000206 0.000690 0.000232 0.000021 0.6114 0.7494 0.2542 -0.4995 0.1162 0.8585 -0.6138 0.6519 -0.4454 -0.5448 -0.5364 1.0812 -73.107 -71.977 145.084 -26.086 -25.683 51.77 -24.386 -24.009 48.395 1 C 13 -0.5615 0.2041 0.8019 0.813 -0.0443 0.5805 0.154 0.9779 -0.1411 -0.016 0.0029 0.0131 -2.151 0.392 1.759 -0.768 0.14 0.628 -0.718 0.131 0.587 2 C 13 0.4417 -0.4536 0.7741 -0.059 0.8462 0.5295 0.8952 0.2796 -0.347 -0.0136 -0.0094 0.023 -1.831 -1.26 3.091 -0.653 -0.45 1.103 -0.611 -0.42 1.031 3 C 13 -0.0063 -0.1892 0.9819 -0.6487 0.7481 0.1399 0.761 0.6361 0.1275 -0.0094 -1.0E-4 0.0095 -1.262 -0.018 1.28 -0.45 -0.006 0.457 -0.421 -0.006 0.427 4 C 13 0.7725 0.612 -0.1694 -0.6231 0.6793 -0.3877 -0.1222 0.405 0.9061 -0.0728 -0.0036 0.0764 -38.832 -1.918 40.75 -13.856 -0.685 14.541 -12.953 -0.64 13.593 5 H 1 0.2343 0.6867 0.6881 -0.5553 0.6755 -0.485 0.7979 0.2685 -0.5396 -0.0727 -0.0038 0.0765 -38.804 -2.003 40.807 -13.846 -0.715 14.561 -12.944 -0.668 13.612 6 H 1 -0.3428 -0.5907 0.7305 0.8603 -0.5097 -0.0085 0.3774 0.6255 0.6829 -0.0096 -0.0087 0.0182 -5.113 -4.615 9.729 -1.825 -1.647 3.471 -1.706 -1.54 3.245 7 H 1 -0.3621 -0.0148 0.932 0.9188 -0.174 0.3542 0.157 0.9846 0.0766 -0.0118 -0.0054 0.0172 -6.31 -2.86 9.169 -2.251 -1.02 3.272 -2.105 -0.954 3.059 8 H 1 -0.026 0.8157 0.5778 0.6506 -0.425 0.6293 0.7589 0.3923 -0.5197 -0.0055 -0.0052 0.0107 -2.954 -2.761 5.715 -1.054 -0.985 2.039 -0.985 -0.921 1.906 9 H 1 0.0222 0.0195 0.9996 -0.6085 0.7935 -0.0019 0.7932 0.6082 -0.0295 -0.0042 -0.0031 0.0072 -2.222 -1.628 3.85 -0.793 -0.581 1.374 -0.741 -0.543 1.284 10 H 1 0.0038 -0.1795 0.9838 0.1886 0.9662 0.1755 0.982 -0.1849 -0.0375 -0.0087 -0.0055 0.0142 -4.625 -2.955 7.58 -1.65 -1.054 2.705 -1.543 -0.986 2.528 11 H 1 -0.1753 0.9603 0.2172 -0.3741 -0.269 0.8875 0.9107 0.0743 0.4064 -0.0034 -0.0031 0.0066 -1.826 -1.671 3.497 -0.652 -0.596 1.248 -0.609 -0.557 1.166 12 H 1 PT601.100S Tue Apr 23 17:08:22 2024 -10.29878 -10.29674 -10.29284 -10.28457 -0.89041 -0.80782 -0.72067 -0.65208 -0.54987 -0.53394 -0.50851 -0.47481 -0.45729 -0.42919 -0.41152 -0.40711 -0.28094 0.14137 0.17374 0.18236 0.18467 0.21639 0.21934 0.23045 0.24699 0.24863 0.29701 0.32415 0.36004 0.48870 0.50139 0.51832 0.52853 0.53546 0.57578 0.62673 0.68559 0.70050 0.71377 0.72913 0.73314 0.75715 0.76006 0.77528 0.78174 0.79057 0.79570 0.80617 0.81822 0.82883 0.87038 1.00638 1.11650 1.13024 1.21916 1.28462 1.32151 1.38935 1.44435 1.55562 1.62284 1.64543 1.68987 1.71731 1.74554 1.81802 1.84891 1.86825 1.86952 1.89428 1.90021 1.90522 1.94296 1.95323 1.96819 1.97611 2.03608 2.08202 2.09367 2.15580 2.24098 2.27643 2.34207 2.36130 2.43282 2.48432 2.49417 2.56509 2.60151 2.64953 2.68374 2.74148 2.85782 2.92393 2.94077 2.98181 3.02927 3.07955 3.11786 3.16533 3.17857 -10.29757 -10.29257 -10.28689 -10.28448 -0.88417 -0.79507 -0.70432 -0.64112 -0.54508 -0.52616 -0.50168 -0.46880 -0.45147 -0.42139 -0.40870 -0.40550 0.02947 0.14256 0.17586 0.18353 0.18969 0.21772 0.22196 0.23270 0.24920 0.25078 0.30002 0.32812 0.36557 0.49383 0.50296 0.51881 0.52904 0.53951 0.59467 0.66063 0.69619 0.70815 0.72051 0.73174 0.74047 0.76060 0.76628 0.77708 0.78308 0.79243 0.80083 0.80965 0.82281 0.83392 0.87155 1.00998 1.11992 1.13395 1.22546 1.28680 1.34561 1.39253 1.44570 1.56389 1.62490 1.65075 1.69404 1.72126 1.75046 1.81895 1.85025 1.87026 1.88177 1.89530 1.90672 1.92494 1.94812 1.95565 1.96987 1.98642 2.03961 2.09096 2.11276 2.16335 2.25403 2.29839 2.35475 2.37924 2.44197 2.49194 2.49571 2.57131 2.60791 2.65050 2.68817 2.74786 2.86681 2.93046 2.94460 2.98556 3.03422 3.08147 3.12211 3.16808 3.18507 2-A. 1.85428591e-02 1.14079320e-01 6.21438492e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0471 0.2900 0.0016 0.2938 -27.7288 -27.8866 -27.0746 0.1860 -0.3927 0.4506 -0.1654 -0.3233 0.4887 0.1860 -0.3927 0.4506 1.1559 1.9130 0.2181 -0.1582 -0.1868 1.1834 0.0212 -0.2807 -0.6411 0.1715 -311.6636 -119.1115 -64.6932 3.4315 -7.3058 -0.8743 1.2336 0.4589 1.1001 -71.8655 -63.3581 -31.4971 -0.4932 0.6369 0.6732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -157.6221208 0.754501 0. 0.750014 9.975E-9 6.927E-6 0.0986088,-0.3112743,0.2126655,0.0472116,0.3600311,-0.333617 C01 [X(C4H9)] -0.02245 -0.1120507 0.0172903 0.000020075 -0.000007250 -0.000004873 0.000009548 -0.000004551 -0.000016379 0.000000088 0.000014370 -0.000001428 -0.000001696 -0.000000373 0.000004781 -0.000010568 -0.000000655 0.000008305 -0.000011391 0.000004564 0.000001103 -0.000000469 0.000001839 0.000013692 -0.000001347 -0.000000936 0.000002455 -0.000003401 -0.000001944 -0.000011040 -0.000001766 -0.000002460 0.000001006 0.000003226 0.000000295 -0.000003534 0.000002161 -0.000003497 0.000006121 -0.000004459 0.000000599 -0.000000211 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:1.5535,.4495,-.6851;.85,-.6317,.0579;-.6762,-.5965,-.0753;-1.3115,.6454,.5413;1.1383,.8416,-1.6187;2.5668,.754,-.4129;1.1309,-.5971,1.1264;1.212,-1.6202,-.2972;-.9428,-.6574,-1.145;-1.0985,-1.4999,.3944;-.9258,1.5645,.073;-1.0917,.708,1.6192;-2.4052,.6397,.4219; Gaussian 16 GINC-N1084 HUILINGS Title Card Required ES64L-G16RevA.03 33 C1[X(C4H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:1.5535,.4495,-.6851;.85,-.6317,.0579;-.6762,-.5965,-.0753;-1.3115,.6454,.5413;1.1383,.8416,-1.6187;2.5668,.754,-.4129;1.1309,-.5971,1.1264;1.212,-1.6202,-.2972;-.9428,-.6574,-1.145;-1.0985,-1.4999,.3944;-.9258,1.5645,.073;-1.0917,.708,1.6192;-2.4052,.6397,.4219; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 0 0 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940550.1.pod_smp.q/Gau-33261.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 5 6 3 7 8 4 9 10 11 12 13 1.4887 1.0945 1.0925 1.5324 1.1053 1.1109 1.5252 1.1041 1.1024 1.1013 1.1018 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 120.444 121.0894 117.6832 114.2415 109.8545 109.4314 109.6576 108.4942 104.7196 113.4793 108.8741 109.0058 109.6331 109.6036 105.9676 111.2081 111.019 111.4644 107.3832 107.8407 107.7422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 7 8 3 7 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 13 -31.7766 -155.4766 90.0766 158.5947 34.8947 -79.5521 -64.7786 57.609 172.7751 59.0272 -178.5852 -63.4191 172.855 -64.7574 50.4087 59.2823 -60.2167 179.6597 -62.6839 177.8171 57.6934 -178.6029 61.8981 -58.2255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00074 0.00247 0.00362 0.00699 0.03529 0.03841 0.03975 0.04181 0.04491 0.04497 0.07253 0.07877 0.09967 0.10313 0.10776 0.12147 0.12202 0.13899 0.15684 0.20019 0.21664 0.29594 0.30833 0.31560 0.32753 0.33377 0.33873 0.34123 0.34350 0.34575 0.34675 0.36249 0.36701 Angle between quadratic step and forces= 66.25 degrees. 1 2 0.00024062 0.00000009 0.00000010 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.81318 2.06822 2.06452 2.89576 2.08879 2.09938 2.88217 2.08640 2.08316 2.08109 2.08213 2.07924 2.10214 2.11341 2.05396 1.99389 1.91732 1.90994 1.91389 1.89358 1.82770 1.98059 1.90021 1.90251 1.91346 1.91294 1.84948 1.94095 1.93765 1.94542 1.87419 1.88218 1.88046 -0.55461 -2.71358 1.57213 2.76800 0.60903 -1.38845 -1.13060 1.00547 3.01549 1.03022 -3.11690 -1.10687 3.01689 -1.13023 0.87980 1.03467 -1.05098 3.13565 -1.09404 3.10349 1.00694 -3.11721 1.08033 -1.01623 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00018 0.00012 -0.00012 0.00004 0.00010 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00068 0.00080 0.00071 -0.00069 -0.00057 -0.00065 -0.00029 -0.00024 -0.00025 -0.00037 -0.00032 -0.00032 -0.00037 -0.00032 -0.00032 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00001 -0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00018 0.00011 -0.00012 0.00004 0.00010 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00068 0.00080 0.00071 -0.00069 -0.00057 -0.00065 -0.00029 -0.00024 -0.00025 -0.00037 -0.00032 -0.00032 -0.00037 -0.00032 -0.00032 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 2.81317 2.06820 2.06448 2.89580 2.08883 2.09937 2.88218 2.08644 2.08317 2.08110 2.08215 2.07925 2.10206 2.11359 2.05408 1.99377 1.91736 1.91004 1.91384 1.89361 1.82771 1.98055 1.90023 1.90252 1.91350 1.91292 1.84947 1.94091 1.93761 1.94544 1.87422 1.88218 1.88047 -0.55393 -2.71278 1.57285 2.76731 0.60846 -1.38910 -1.13089 1.00522 3.01525 1.02985 -3.11722 -1.10720 3.01652 -1.13055 0.87948 1.03460 -1.05104 3.13558 -1.09414 3.10340 1.00684 -3.11731 1.08023 -1.01633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000729 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.607866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 3 3 3 4 4 4 2 5 6 3 7 8 4 9 10 11 12 13 1.4887 1.0945 1.0925 1.5324 1.1053 1.1109 1.5252 1.1041 1.1024 1.1013 1.1018 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 120.444 121.0894 117.6832 114.2415 109.8545 109.4314 109.6576 108.4942 104.7196 113.4793 108.8741 109.0058 109.6331 109.6036 105.9676 111.2081 111.019 111.4644 107.3832 107.8407 107.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 7 8 3 7 8 4 9 10 4 9 10 4 9 10 11 12 13 11 12 13 11 12 -31.7766 -155.4766 90.0766 158.5947 34.8947 -79.5521 -64.7786 57.609 172.7751 59.0272 -178.5852 -63.4191 172.855 -64.7574 50.4087 59.2823 -60.2167 179.6597 -62.6839 177.8171 57.6934 -178.6029 61.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 101 A 101 163 105 17 16 124.4370039266 13 13 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0056803492 0.000000 1.488673 0.000000 2.537234 1.532371 0.000000 3.122594 2.556688 1.525180 0.000000 1.094453 2.250573 2.782583 3.271977 0.000000 1.092495 2.255954 3.529126 3.995420 1.871460 0.000000 2.134397 1.105340 2.170142 2.801991 3.099335 2.501368 0.000000 2.133242 1.110942 2.159252 3.493411 2.795032 2.735947 1.754991 0.000000 2.769190 2.159107 1.104077 2.162576 2.608169 3.852965 3.076194 2.507768 0.000000 3.463951 2.159538 1.102362 2.160918 3.813004 4.377942 2.514165 2.414784 1.761765 0.000000 2.822185 2.824347 2.180411 1.101266 2.764969 3.618177 3.164159 3.853468 2.533863 3.086095 0.000000 3.517639 2.828890 2.178455 1.101817 3.933846 4.185254 2.624109 3.794743 3.086575 2.524913 1.775335 0.000000 4.115013 3.513599 2.182875 1.100287 4.094120 5.042943 3.811812 4.325317 2.505201 2.507243 1.779294 1.778624 0.000000 C4H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.5833,-.5968,-.1254;-.7659,.5813,.2749;.6448,.6008,-.3232;1.5258,-.5464,.1605;-1.4465,-1.0586,-1.1082;-2.4402,-.9179,.4714;-.7034,.6377,1.377;-1.2893,1.5138,-.0263;.5664,.5696,-1.4241;1.1244,1.5632,-.0804;1.0825,-1.5226,-.0912;1.6512,-.5141,1.2547;2.5272,-.504,-.2933; 13.9034497 4.9530817 4.2516712 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -157.622120782477 -157.622120782 1 0.7545 1.555359423359e+02 -6.120664612815e+02 1.744770745858e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459401 LenY= 2147447935 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. Fock matrices will be formed incrementally for 20 cycles. 0.7545 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 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. 3847 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=60499188. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.64D-15 2.38D-09 XBig12= 2.95D+01 1.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.64D-15 2.38D-09 XBig12= 1.13D+00 1.93D-01. 39 vectors produced by pass 2 Test12= 6.64D-15 2.38D-09 XBig12= 2.92D-02 3.14D-02. 39 vectors produced by pass 3 Test12= 6.64D-15 2.38D-09 XBig12= 2.88D-04 3.65D-03. 39 vectors produced by pass 4 Test12= 6.64D-15 2.38D-09 XBig12= 2.41D-06 2.36D-04. 39 vectors produced by pass 5 Test12= 6.64D-15 2.38D-09 XBig12= 1.68D-08 1.58D-05. 33 vectors produced by pass 6 Test12= 6.64D-15 2.38D-09 XBig12= 1.12D-10 1.24D-06. 9 vectors produced by pass 7 Test12= 6.64D-15 2.38D-09 XBig12= 6.40D-13 8.31D-08. 3 vectors produced by pass 8 Test12= 6.64D-15 2.38D-09 XBig12= 4.44D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 279 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.119 1.731 42.989 -0.985 1.264 41.150 43.880 1.796 44.135 -0.858 1.421 44.123 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H H H H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 1 0.20144 -0.04175 0.01627 0.00020 -0.01336 -0.01362 0.00864 0.02880 -0.00035 -0.00060 0.00056 0.00002 -0.00009 226.45211 -46.93634 18.29110 0.22632 -59.71784 -60.88306 38.60128 128.75042 -1.56807 -2.67068 2.48864 0.09362 -0.39146 80.80375 -16.74805 6.52672 0.08076 -21.30881 -21.72459 13.77390 45.94135 -0.55953 -0.95296 0.88801 0.03340 -0.13968 75.53629 -15.65628 6.10125 0.07549 -19.91973 -20.30840 12.87600 42.94652 -0.52305 -0.89084 0.83012 0.03123 -0.13058 1 2 3 4 5 6 7 8 9 10 11 12 13 0.069834 -0.002812 0.015765 0.005465 -0.043692 0.043547 -0.004932 -0.005652 0.003975 0.003409 0.013504 0.004892 0.004508 0.146238 0.011876 -0.007731 0.003447 -0.016385 -0.030495 0.001542 0.016496 -0.002970 0.000746 -0.004964 -0.003346 -0.001971 -0.216072 -0.009064 -0.008033 -0.008912 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