Gaussian 16 GINC-N7074 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 19 20 115 (5D, 7F) def2SVP 36 36 36 36 36 36 C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.1268,0,.4133;-.6034,-1.1395,-.2418;-.6035,1.1395,-.2418;-1.4884,0,.0529;-.7365,-2.0625,.3317;-.3334,-1.3187,-1.2944;-.3333,1.3187,-1.2943;-.7365,2.0625,.3318;.197,-.0001,1.5041;-2.2351,0,.8481;2.0808,0,-.0131;2.4896,.9148,.432;2.4894,-.915,.4319;2.1245,.0001,-1.1085; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186006.1.pod_smp.q/Gau-54525.inp" -scrdir="/work/2186006.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 14 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 1.5036 1.5036 1.6549 1.093 2.0 1.4726 1.0947 1.1014 1.4726 1.1014 1.0948 1.0908 1.0964 1.0964 1.0963 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 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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 98.5505 117.7705 112.4349 117.7737 112.4337 106.2605 155.1145 98.625 118.0191 114.8706 118.3276 117.6782 113.1604 114.867 118.0165 117.6843 118.3249 113.1617 120.6239 101.3965 123.8664 123.8683 106.1246 106.1138 104.5906 113.1172 113.0022 112.9995 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 -147.7451 74.7151 -20.0303 -157.5702 93.5969 -43.943 -74.7216 147.7444 157.5658 20.0318 43.9373 -93.5967 0.0003 -179.9959 174.7864 -64.6214 55.0784 64.6358 -174.772 -55.0721 119.7058 -119.702 -0.0022 -60.2905 60.3017 -179.9985 148.6015 3.5235 -69.4642 145.4578 69.4599 -145.463 -148.5983 -3.5212 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|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 0.10000e-02 0.10000e-05 F 120 A 115 A 188 120 173.4749672676 14 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. saddle point Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06758 0.00063 0.00577 0.00876 0.01155 0.02422 0.02497 0.02960 0.03098 0.03159 0.03262 0.03385 0.03648 0.03862 0.04988 0.05692 0.05843 0.07461 0.08253 0.08327 0.08700 0.10326 0.14506 0.20401 0.24194 0.29026 0.30906 0.33819 0.34173 0.35559 0.35692 0.35742 0.35752 0.35822 0.35899 0.36660 5.408137592e-08 -1.96772987e-07 Linear search 1 2 0.00041505 0.00000024 0.00000030 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 2.84128 2.84128 3.09252 2.05862 4.20160 2.80691 2.07047 2.08255 2.80691 2.08255 2.07047 2.05850 2.06595 2.06595 2.06554 1.70846 2.14074 1.90745 2.14074 1.90745 1.97143 2.66127 1.65048 2.05585 2.02707 2.05649 2.06382 1.97204 2.02707 2.05585 2.06382 2.05649 1.97204 2.11561 1.73681 2.19370 2.19370 1.78815 1.78815 1.74632 2.02605 2.02449 2.02449 -2.62101 1.24259 -0.22336 -2.64294 1.67789 -0.74170 -1.24259 2.62101 2.64294 0.22336 0.74170 -1.67789 -0.00000 -3.14159 3.01415 -1.16316 0.92549 1.16318 -3.01413 -0.92548 2.08866 -2.08865 0.00001 -1.05293 1.05294 -3.14159 2.63412 0.04984 -1.17564 2.52326 1.17564 -2.52326 -2.63412 -0.04984 -0.00002 -0.00002 0.00004 -0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00013 -0.00012 -0.00027 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00041 -0.00023 0.00041 -0.00024 0.00087 -0.00023 -0.00064 -0.00003 0.00010 -0.00010 0.00007 0.00002 0.00010 -0.00003 0.00007 -0.00010 0.00002 0.00138 -0.00005 0.00051 0.00051 -0.00034 -0.00033 -0.00024 0.00019 0.00020 0.00020 0.00002 -0.00010 0.00111 0.00098 0.00032 0.00019 0.00010 -0.00002 -0.00098 -0.00111 -0.00019 -0.00031 0.00000 0.00001 -0.00012 -0.00016 -0.00014 -0.00000 -0.00005 -0.00002 -0.00007 -0.00011 -0.00009 -0.00006 -0.00010 -0.00008 0.00002 -0.00162 0.00000 -0.00164 -0.00000 0.00164 -0.00002 0.00162 -0.00013 -0.00013 -0.00027 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00041 -0.00023 0.00041 -0.00024 0.00087 -0.00023 -0.00064 -0.00003 0.00010 -0.00010 0.00007 0.00002 0.00010 -0.00003 0.00007 -0.00010 0.00002 0.00138 -0.00005 0.00051 0.00051 -0.00034 -0.00033 -0.00024 0.00019 0.00020 0.00020 0.00002 -0.00010 0.00111 0.00098 0.00032 0.00019 0.00010 -0.00002 -0.00098 -0.00111 -0.00019 -0.00031 0.00000 0.00001 -0.00012 -0.00016 -0.00014 -0.00000 -0.00005 -0.00002 -0.00007 -0.00011 -0.00009 -0.00006 -0.00010 -0.00008 0.00002 -0.00162 0.00000 -0.00164 -0.00000 0.00164 -0.00002 0.00162 2.84115 2.84115 3.09226 2.05861 4.20158 2.80695 2.07048 2.08257 2.80695 2.08257 2.07048 2.05851 2.06592 2.06592 2.06552 1.70855 2.14116 1.90722 2.14116 1.90721 1.97230 2.66104 1.64985 2.05582 2.02717 2.05639 2.06389 1.97206 2.02717 2.05582 2.06389 2.05639 1.97206 2.11699 1.73676 2.19421 2.19421 1.78781 1.78782 1.74609 2.02625 2.02469 2.02469 -2.62099 1.24248 -0.22225 -2.64196 1.67821 -0.74151 -1.24248 2.62099 2.64196 0.22225 0.74151 -1.67820 0.00000 -3.14158 3.01403 -1.16333 0.92535 1.16318 -3.01418 -0.92550 2.08860 -2.08876 -0.00008 -1.05299 1.05284 3.14152 2.63414 0.04822 -1.17564 2.52162 1.17564 -2.52162 -2.63414 -0.04822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001793 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.134825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 1.5035 1.5035 1.6365 1.0894 2.2234 1.4854 1.0956 1.102 1.4854 1.102 1.0956 1.0893 1.0933 1.0933 1.093 -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|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 97.8876 122.6556 109.2888 122.6556 109.2888 112.9548 152.4794 94.5658 117.7914 116.1425 117.8283 118.2481 112.9895 116.1425 117.7914 118.2481 117.8283 112.9895 121.2153 99.5118 125.69 125.69 102.4536 102.4532 100.057 116.0842 115.9948 115.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 -150.1731 71.1949 -12.7975 -151.4295 96.136 -42.4961 -71.1949 150.1731 151.4295 12.7975 42.4961 -96.1359 0.0 -180.0 172.698 -66.6444 53.0268 66.6453 -172.6971 -53.026 119.6716 -119.6708 0.0004 -60.3284 60.3292 180.0004 150.9238 2.8556 -67.3594 144.5724 67.3594 -144.5724 -150.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0064990476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.1268,0,.4133;-.6034,-1.1395,-.2418;-.6035,1.1395,-.2418;-1.4884,0,.0529;-.7365,-2.0625,.3317;-.3334,-1.3187,-1.2944;-.3333,1.3187,-1.2943;-.7365,2.0625,.3318;.197,-.0001,1.504;-2.2351,0,.8481;2.0808,0,-.0131;2.4896,.9148,.432;2.4894,-.915,.4319;2.1245,.0001,-1.1085; 0.000000 1.503617 0.000000 1.503646 2.279062 0.000000 1.654939 1.472635 1.472571 0.000000 2.237384 1.094749 3.255706 2.212943 0.000000 2.206082 1.101357 2.687715 2.210973 1.833001 0.000000 2.206068 2.687740 1.101361 2.210988 3.773515 2.637439 0.000000 2.237382 3.255688 1.094751 2.212856 4.124980 3.773486 1.833019 0.000000 1.093015 2.233168 2.233231 2.224071 2.549437 3.138674 3.138685 2.549478 0.000000 2.401639 2.269110 2.269072 1.090815 2.601252 3.153710 3.153745 2.601174 2.519080 0.000000 1.999999 2.925095 2.925099 3.569864 3.508622 3.034657 3.034556 3.508596 2.418749 4.401052 0.000000 2.533785 3.773761 3.173572 4.099420 4.391180 3.992283 3.333491 3.425669 2.691104 4.830443 1.096393 0.000000 2.533630 3.173300 3.773652 4.099246 3.425419 3.333308 3.992068 4.391104 2.691005 4.830288 1.096396 1.829773 0.000000 2.511283 3.080826 3.080778 3.794995 3.809711 2.795501 2.795336 3.809626 3.246605 4.778555 1.096296 1.828476 1.828450 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.1268,0,-.4133;-.6034,1.1395,.2418;-.6035,-1.1395,.2418;-1.4884,0,-.0529;-.7365,2.0625,-.3317;-.3334,1.3187,1.2944;-.3333,-1.3187,1.2943;-.7365,-2.0625,-.3318;.197,.0001,-1.504;-2.2351,0,-.8481;2.0808,0,.0131;2.4896,-.9148,-.432;2.4894,.915,-.4319;2.1245,-.0001,1.1085; 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8.8506223 3.7765215 3.0463352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0498,0,.4737;-.6291,-1.1338,-.2434;-.6291,1.1338,-.2434;-1.5361,0,.07;-.774,-2.0713,.3048;-.3336,-1.2904,-1.2935;-.3336,1.2905,-1.2934;-.7739,2.0713,.3049;.214,0,1.5507;-2.313,0,.8335;2.2141,0,-.0354;2.5646,.9275,.4251;2.5646,-.9276,.425;2.1535,0,-1.1267; 0.000000 1.503539 0.000000 1.503539 2.267536 0.000000 1.636493 1.485352 1.485352 0.000000 2.235447 1.095643 3.254803 2.219491 0.000000 2.221541 1.102037 2.658349 2.229401 1.832506 0.000000 2.221541 2.658349 1.102037 2.229401 3.748280 2.580924 0.000000 2.235447 3.254803 1.095643 2.219491 4.142520 3.748280 1.832506 0.000000 1.089376 2.283632 2.283632 2.292469 2.611194 3.170833 3.170833 2.611194 0.000000 2.390073 2.297992 2.297992 1.089311 2.634080 3.179210 3.179210 2.634080 2.626870 0.000000 2.223392 3.068005 3.068005 3.751702 3.651639 3.120731 3.120730 3.651639 2.552612 4.609785 0.000000 2.680864 3.859504 3.269444 4.219283 4.489256 4.033927 3.388907 3.531093 2.766325 4.981841 1.093252 0.000000 2.680858 3.269432 3.859499 4.219275 3.531081 3.388893 4.033921 4.489254 2.766325 4.981834 1.093252 1.855111 0.000000 2.643291 3.131862 3.131857 3.878812 3.861277 2.806909 2.806902 3.861269 3.306037 4.877742 1.093039 1.854027 1.854027 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0509,0,-.4676;-.6213,1.1338,.2559;-.6213,-1.1338,.2559;-1.5311,0,-.049;-.7712,2.0713,-.291;-.3159,1.2905,1.3031;-.3159,-1.2905,1.3031;-.7712,-2.0713,-.291;.2051,0,-1.546;-2.3152,0,-.8052;2.2199,0,.0213;2.5661,-.9276,-.4424;2.5661,.9276,-.4424;2.1695,0,1.1131; 8.8506223 3.7765215 3.0463352 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 0.7772 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. 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. 4138 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=96548228. 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= 6670 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 8.28D-15 2.22D-09 XBig12= 2.69D-01 2.54D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.28D-15 2.22D-09 XBig12= 2.01D-02 3.14D-02. 39 vectors produced by pass 2 Test12= 8.28D-15 2.22D-09 XBig12= 6.26D-04 5.27D-03. 39 vectors produced by pass 3 Test12= 8.28D-15 2.22D-09 XBig12= 1.24D-05 6.66D-04. 39 vectors produced by pass 4 Test12= 8.28D-15 2.22D-09 XBig12= 1.30D-07 5.70D-05. 39 vectors produced by pass 5 Test12= 8.28D-15 2.22D-09 XBig12= 1.07D-09 4.43D-06. 39 vectors produced by pass 6 Test12= 8.28D-15 2.22D-09 XBig12= 7.99D-12 3.37D-07. 18 vectors produced by pass 7 Test12= 8.28D-15 2.22D-09 XBig12= 6.04D-14 4.49D-08. 1 vectors produced by pass 8 Test12= 8.28D-15 2.22D-09 XBig12= 4.21D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 292 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 81.957 -0.000 55.679 0.509 -0.000 52.164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.07537 -0.00438 -0.00438 0.11477 0.00007 0.00753 0.00753 0.00007 0.00671 -0.00818 0.28506 -0.00547 -0.00547 -0.00565 84.72553 -4.92387 -4.92088 129.02211 0.32949 33.65199 33.65609 0.32908 30.01059 -36.57863 320.45682 -24.44115 -24.44587 -25.24322 30.23218 -1.75696 -1.75589 46.03830 0.11757 12.00787 12.00933 0.11742 10.70853 -13.05216 114.34696 -8.72121 -8.72289 -9.00741 28.26140 -1.64242 -1.64143 43.03714 0.10991 11.22510 11.22646 0.10977 10.01046 -12.20132 106.89289 -8.15269 -8.15426 -8.42023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.137809 0.055895 0.055917 0.141643 -0.002061 0.002197 0.002198 -0.002061 0.006743 0.017833 0.477264 0.004327 0.004318 -0.003414 0.070502 -0.025507 -0.025518 -0.353189 0.010074 -0.003074 -0.003076 0.010075 -0.001840 -0.046803 -0.262552 0.016203 0.016222 -0.034525 0.067307 -0.030388 -0.030399 0.211546 -0.008013 0.000878 0.000878 -0.008014 -0.004903 0.028970 -0.214712 -0.020530 -0.020540 0.037939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000002 -0.020247 0.020255 -0.000014 -0.000795 0.001517 -0.001517 0.000796 0.000000 -0.000001 0.000057 -0.021084 0.021083 0.000003 -0.060735 -0.035927 -0.035938 -0.526060 -0.000216 0.006386 0.006385 -0.000215 -0.001923 0.024885 0.184874 -0.003461 -0.003453 0.006751 -0.000005 0.013521 -0.013527 0.000016 -0.004343 0.006646 -0.006646 0.004345 -0.000002 -0.000000 0.000013 0.025001 -0.024994 -0.000004 0.9645 -0.0 0.2642 -1.0E-4 1.0 4.0E-4 -0.2642 -4.0E-4 0.9645 -0.1544 0.0705 0.0839 -20.725 9.461 11.264 -7.395 3.376 4.019 -6.913 3.156 3.757 1 C 13 0.2478 -0.3563 0.9009 0.3296 0.9055 0.2674 0.911 -0.2307 -0.3418 -0.0456 -0.0289 0.0745 -6.121 -3.876 9.997 -2.184 -1.383 3.567 -2.042 -1.293 3.335 2 C 13 0.2477 0.3564 0.9009 -0.3296 0.9054 -0.2675 0.911 0.2307 -0.3418 -0.0456 -0.0289 0.0745 -6.123 -3.877 10.001 -2.185 -1.384 3.569 -2.043 -1.293 3.336 3 C 13 -2.0E-4 1.0 -2.0E-4 0.7302 3.0E-4 0.6833 -0.6833 0.0 0.7302 -0.3532 -0.3506 0.7038 -47.395 -47.051 94.445 -16.912 -16.789 33.7 -15.809 -15.694 31.503 4 C 13 0.0557 0.2236 0.9731 0.9969 0.0414 -0.0666 -0.0552 0.9738 -0.2206 -0.009 -0.0021 0.0111 -4.814 -1.109 5.924 -1.718 -0.396 2.114 -1.606 -0.37 1.976 5 H 1 0.2893 0.6903 -0.6632 0.7416 -0.5997 -0.3006 0.6052 0.4049 0.6854 -0.0088 -0.0016 0.0104 -4.708 -0.864 5.572 -1.68 -0.308 1.988 -1.57 -0.288 1.859 6 H 1 -0.2892 0.6904 0.6632 0.7416 0.5996 -0.3008 0.6053 -0.4048 0.6854 -0.0088 -0.0016 0.0104 -4.709 -0.863 5.572 -1.68 -0.308 1.988 -1.571 -0.288 1.859 7 H 1 0.0557 -0.2237 0.9731 0.9969 -0.0415 -0.0666 0.0553 0.9738 0.2207 -0.009 -0.0021 0.0111 -4.815 -1.11 5.925 -1.718 -0.396 2.114 -1.606 -0.37 1.976 8 H 1 0.1588 5.0E-4 0.9873 -1.0E-4 1.0 -5.0E-4 0.9873 0.0 -0.1588 -0.0052 -0.0018 0.0071 -2.781 -0.982 3.762 -0.992 -0.35 1.343 -0.928 -0.327 1.255 9 H 1 0.0 1.0 -0.0 0.7805 -0.0 -0.6251 0.6251 -0.0 0.7805 -0.0468 -0.0021 0.0489 -24.972 -1.12 26.092 -8.911 -0.4 9.31 -8.33 -0.374 8.703 10 H 1 -2.0E-4 1.0 7.0E-4 -0.2429 -7.0E-4 0.97 0.97 1.0E-4 0.2429 -0.2626 -0.261 0.5236 -35.232 -35.025 70.257 -12.572 -12.498 25.069 -11.752 -11.683 23.435 11 C 13 -0.1953 -0.4981 0.8448 0.8461 0.3501 0.402 -0.496 0.7933 0.353 -0.0345 -0.006 0.0405 -18.392 -3.224 21.615 -6.563 -1.15 7.713 -6.135 -1.075 7.21 12 H 1 -0.1954 0.4979 0.8449 0.8461 -0.35 0.4019 0.4959 0.7935 -0.3529 -0.0345 -0.006 0.0405 -18.391 -3.224 21.616 -6.562 -1.151 7.713 -6.135 -1.076 7.21 13 H 1 -1.19896928e-01 1.13411113e-05 -2.96030393e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 1 1 1 1 1 1 6 1 1 1 0.080951792 0.000007034 0.005565384 -0.000003388 0.000008397 -0.000023929 0.000025491 0.000011597 -0.000013497 -0.052603975 -0.000028500 -0.011758647 -0.000006156 0.000002481 0.000008028 0.000006632 -0.000010353 0.000004394 -0.000001385 0.000009646 0.000004890 -0.000004313 -0.000000141 0.000003604 -0.000007328 0.000003005 -0.000000045 0.000036791 0.000001571 0.000016426 -0.028375459 -0.000010067 0.006199602 -0.000005007 -0.000019288 -0.000014284 -0.000000062 0.000022580 -0.000014560 -0.000013632 0.000002039 0.000022633 0.080951792 0.015685312 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7835 0.7804 0.7789 open 1 1 1 -195.569513556630 -195.569515441336 -0.000001884706 -195.569515784051 -0.000000342716 -195.569515883976 -0.000000099924 -195.569515973045 -0.000000089070 -195.569515992469 -0.000000019423 -195.569515994725 -0.000000002256 -195.569515995018 -0.000000000293 -195.569515995062 -0.000000000045 -195.569515995073 -0.000000000011 -195.569515995073 0.000000000000 -195.569515995 11 0.7786 1.931082891899e+02 -7.924991067746e+02 2.330587798284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147452362 LenY= 2147437521 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. 0.7786 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.06445 0.00215 0.00215 0.06237 -0.00013 0.00326 0.00326 -0.00013 0.00567 -0.00427 0.31470 -0.00943 -0.00943 -0.00957 72.44909 2.41512 2.41524 70.11690 -0.59338 14.56953 14.56948 -0.59338 25.35437 -19.07312 353.78138 -42.16649 -42.16660 -42.75952 25.85164 0.86177 0.86182 25.01945 -0.21173 5.19877 5.19875 -0.21173 9.04707 -6.80576 126.23800 -15.04605 -15.04609 -15.25766 24.16642 0.80560 0.80564 23.38848 -0.19793 4.85987 4.85986 -0.19793 8.45731 -6.36211 118.00877 -14.06523 -14.06527 -14.26304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.129090 0.035079 0.035079 0.077799 0.000153 0.003705 0.003705 0.000153 0.006085 0.012540 0.770463 0.001384 0.001384 -0.007050 0.068054 -0.015931 -0.015931 -0.204788 0.005752 -0.002897 -0.002897 0.005752 -0.001421 -0.027509 -0.426316 0.029461 0.029462 -0.055936 0.061036 -0.019148 -0.019148 0.126989 -0.005905 -0.000808 -0.000808 -0.005905 -0.004665 0.014970 -0.344147 -0.030845 -0.030846 0.062986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 -0.020647 0.020647 -0.000000 -0.002651 -0.001604 0.001604 0.002651 -0.000000 -0.000000 0.000004 -0.028768 0.028768 0.000000 -0.060624 -0.025906 -0.025906 -0.303163 0.000314 0.001287 0.001287 0.000314 0.006524 0.014911 0.311211 -0.002335 -0.002335 0.002115 -0.000000 0.009517 -0.009518 0.000000 -0.002460 0.004858 -0.004858 0.002460 -0.000000 0.000000 0.000001 0.043411 -0.043410 -0.000001 0.96 0.0 0.2801 -0.0 1.0 0.0 -0.2801 -0.0 0.96 -0.1468 0.0681 0.0787 -19.696 9.132 10.564 -7.028 3.259 3.769 -6.57 3.046 3.524 1 C 13 0.3209 -0.1634 0.9329 0.3505 0.9356 0.0433 0.8799 -0.3131 -0.3575 -0.0297 -0.0232 0.053 -3.989 -3.117 7.106 -1.423 -1.112 2.535 -1.331 -1.04 2.37 2 C 13 0.3209 0.1634 0.9329 -0.3505 0.9356 -0.0433 0.8799 0.3131 -0.3575 -0.0297 -0.0232 0.053 -3.989 -3.117 7.106 -1.423 -1.112 2.535 -1.331 -1.04 2.37 3 C 13 0.0 1.0 0.0 0.7351 -0.0 0.6779 -0.6779 0.0 0.7351 -0.2048 -0.2018 0.4066 -27.481 -27.075 54.556 -9.806 -9.661 19.467 -9.167 -9.031 18.198 4 C 13 0.0362 0.2057 0.9779 0.9356 0.337 -0.1055 -0.3512 0.9188 -0.1802 -0.0064 -8.0E-4 0.0072 -3.42 -0.447 3.867 -1.22 -0.159 1.38 -1.141 -0.149 1.29 5 H 1 0.1851 0.7645 -0.6175 0.0068 0.6273 0.7787 0.9827 -0.1483 0.111 -0.0072 0.0031 0.0041 -3.846 1.662 2.184 -1.372 0.593 0.779 -1.283 0.555 0.728 6 H 1 -0.1851 0.7645 0.6175 0.0068 -0.6273 0.7787 0.9827 0.1483 0.111 -0.0072 0.0031 0.0041 -3.846 1.662 2.184 -1.372 0.593 0.779 -1.283 0.555 0.728 7 H 1 0.0362 -0.2057 0.9779 0.9356 -0.337 -0.1055 0.3512 0.9188 0.1802 -0.0064 -8.0E-4 0.0072 -3.42 -0.447 3.867 -1.22 -0.159 1.38 -1.141 -0.149 1.29 8 H 1 -0.4267 0.0 0.9044 0.0 1.0 -0.0 0.9044 -0.0 0.4267 -0.0077 -0.0014 0.0092 -4.131 -0.758 4.889 -1.474 -0.27 1.745 -1.378 -0.253 1.631 9 H 1 0.0 1.0 -0.0 0.7353 -0.0 -0.6778 0.6778 0.0 0.7353 -0.0275 -0.0012 0.0287 -14.678 -0.643 15.321 -5.237 -0.23 5.467 -4.896 -0.215 5.111 10 H 1 -0.0 1.0 0.0 -0.2519 -0.0 0.9678 0.9678 0.0 0.2519 -0.4263 -0.4252 0.8515 -57.208 -57.052 114.259 -20.413 -20.357 40.77 -19.082 -19.03 38.113 11 C 13 -0.2157 -0.4988 0.8394 0.8917 0.2496 0.3775 -0.3978 0.83 0.3909 -0.056 -0.0077 0.0637 -29.9 -4.086 33.986 -10.669 -1.458 12.127 -9.974 -1.363 11.336 12 H 1 -0.2158 0.4988 0.8394 0.8917 -0.2496 0.3775 0.3978 0.83 -0.3909 -0.056 -0.0077 0.0637 -29.9 -4.086 33.986 -10.669 -1.458 12.127 -9.974 -1.363 11.336 13 H 1 PT1695.900S Wed Mar 13 16:18:18 2024 -10.32507 -10.31237 -10.31236 -10.31115 -10.28854 -1.00825 -0.77786 -0.75954 -0.66823 -0.66066 -0.60238 -0.50782 -0.49819 -0.48162 -0.48027 -0.45223 -0.42772 -0.42183 -0.34992 -0.23097 0.13390 0.14066 0.16408 0.18403 0.18870 0.22276 0.22750 0.22781 0.24265 0.26209 0.26888 0.30038 0.32590 0.35523 0.48552 0.49052 0.50231 0.51112 0.55716 0.58136 0.60387 0.60426 0.63237 0.64809 0.69746 0.70427 0.72111 0.73232 0.75377 0.75562 0.76456 0.77440 0.77942 0.78446 0.79526 0.79835 0.81440 0.89422 0.89739 0.96315 0.96315 1.13662 1.19255 1.28648 1.33546 1.35410 1.49437 1.52415 1.52988 1.53351 1.59266 1.63240 1.70994 1.73296 1.75397 1.77843 1.80226 1.80531 1.82719 1.85613 1.89882 1.93293 1.94283 1.96471 2.00494 2.02582 2.02839 2.08688 2.12124 2.13203 2.15123 2.15338 2.20422 2.29610 2.30345 2.34307 2.44266 2.45957 2.48847 2.48911 2.52169 2.59838 2.69628 2.73991 2.78386 2.80437 2.88547 2.92419 2.94857 2.96809 3.00005 3.00687 3.03790 3.07905 3.33860 -10.32626 -10.31200 -10.31200 -10.30668 -10.27788 -1.00271 -0.77573 -0.72855 -0.66233 -0.65412 -0.60055 -0.50574 -0.49166 -0.47121 -0.46964 -0.45093 -0.42234 -0.41664 -0.31173 0.02854 0.13684 0.15201 0.17700 0.18820 0.18926 0.22705 0.23131 0.23153 0.24609 0.26676 0.27091 0.30365 0.32721 0.35953 0.48622 0.49242 0.50451 0.51293 0.57928 0.60016 0.60685 0.62336 0.63737 0.65167 0.69910 0.70839 0.72587 0.73354 0.75679 0.76207 0.76816 0.78147 0.78248 0.78605 0.80181 0.80572 0.82132 0.89620 0.89972 0.96498 0.98086 1.13717 1.20139 1.29467 1.34754 1.36570 1.49617 1.52507 1.53415 1.53886 1.59157 1.63529 1.71818 1.73480 1.75771 1.77912 1.80414 1.80809 1.82854 1.86653 1.90139 1.93693 1.94393 1.96864 2.00770 2.02853 2.02951 2.08961 2.12746 2.16303 2.17589 2.17719 2.21277 2.29860 2.30659 2.34642 2.44478 2.46343 2.51013 2.51089 2.52305 2.60271 2.69920 2.74144 2.78753 2.80606 2.90396 2.92691 2.95085 2.96959 3.01632 3.02256 3.03926 3.08117 3.34081 2-A. -1.67668716e-01 2.82265317e-07 -3.20210362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4262 0.0000 -0.8139 0.9187 -35.8795 -31.2141 -31.4577 -0.0000 1.4431 -0.0000 -3.0291 1.6363 1.3927 -0.0000 1.4431 -0.0000 -5.1346 0.0000 -0.7686 -0.4073 -0.0000 -5.3199 0.7035 -0.0000 -1.7387 -0.0000 -434.2418 -163.9706 -76.2191 -0.0001 5.9287 0.0000 -0.0000 2.5271 -0.0000 -95.0837 -80.6076 -41.7690 0.0000 0.4771 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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)|(A)|(A)|(A)|(A)|(A) 0 2-A -195.569516 0.778596 0. 0.750191 5.311E-9 1.766E-5 -2.2718333,1.2165826,1.0552508,0.0000559,-1.0419185,0.0000114 C01 [X(C5H9)] -0.1646634 -0.0000063 0.3217661 0.000055980 0.000000078 -0.000050802 0.000024919 0.000009701 0.000018129 0.000024911 -0.000009673 0.000018136 -0.000039317 -0.000000029 0.000022992 0.000001927 -0.000000287 0.000000741 -0.000003655 0.000003579 -0.000001708 -0.000003651 -0.000003578 -0.000001707 0.000001924 0.000000290 0.000000739 0.000020756 -0.000000004 -0.000005448 -0.000029263 -0.000000005 -0.000021215 -0.000031352 -0.000000027 0.000014407 -0.000008158 0.000000847 0.000002332 -0.000008039 -0.000000850 0.000002269 -0.000006985 -0.000000043 0.000001136 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0498,0,.4737;-.6291,-1.1338,-.2434;-.6291,1.1338,-.2434;-1.5361,0,.07;-.774,-2.0713,.3048;-.3336,-1.2904,-1.2935;-.3336,1.2905,-1.2934;-.7739,2.0713,.3049;.214,0,1.5507;-2.313,0,.8335;2.2141,0,-.0354;2.5646,.9275,.4251;2.5646,-.9276,.425;2.1535,0,-1.1267; Gaussian 16 GINC-N7074 HUILINGS Title Card Required ES64L-G16RevA.03 36 C1[X(C5H9)] 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 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0498,0,.4737;-.6291,-1.1338,-.2434;-.6291,1.1338,-.2434;-1.5361,0,.07;-.774,-2.0713,.3048;-.3336,-1.2904,-1.2935;-.3336,1.2905,-1.2934;-.7739,2.0713,.3049;.214,0,1.5507;-2.313,0,.8335;2.2141,0,-.0354;2.5646,.9275,.4251;2.5646,-.9276,.425;2.1535,0,-1.1267; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2186006.1.pod_smp.q/Gau-54526.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 1.5035 1.5035 1.6365 1.0894 2.2234 1.4854 1.0956 1.102 1.4854 1.102 1.0956 1.0893 1.0933 1.0933 1.093 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 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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 97.8876 122.6556 109.2888 122.6556 109.2888 112.9548 152.4794 94.5658 117.7914 116.1425 117.8283 118.2481 112.9895 116.1425 117.7914 118.2481 117.8283 112.9895 121.2153 99.5118 125.69 125.69 102.4536 102.4532 100.057 116.0842 115.9948 115.9948 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 -150.1731 71.1949 -12.7975 -151.4295 96.136 -42.4961 -71.1949 150.1731 151.4295 12.7975 42.4961 -96.1359 0.0 -180.0 172.698 -66.6444 53.0268 66.6453 -172.6971 -53.026 119.6716 -119.6708 0.0004 -60.3284 60.3292 -179.9996 150.9238 2.8556 -67.3594 144.5724 67.3594 -144.5724 -150.9238 -2.8556 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|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. saddle point 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. -0.06356 0.00036 0.00600 0.00828 0.01211 0.02019 0.02475 0.02698 0.02746 0.02845 0.02875 0.03187 0.03584 0.03990 0.05197 0.05321 0.05474 0.05657 0.05842 0.07071 0.07852 0.09913 0.14365 0.19287 0.21756 0.28550 0.30424 0.33627 0.34007 0.35559 0.35706 0.36301 0.36616 0.36636 0.37014 0.37168 R5 R3 D2 D7 D3 1 -0.80429 0.36004 0.13725 -0.13725 -0.12940 D10 D29 D31 A25 A24 Angle between quadratic step and forces= 71.31 degrees. 1 2 0.00027830 0.00000014 0.00000017 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 2.84128 2.84128 3.09252 2.05862 4.20160 2.80691 2.07047 2.08255 2.80691 2.08255 2.07047 2.05850 2.06595 2.06595 2.06554 1.70846 2.14074 1.90745 2.14074 1.90745 1.97143 2.66127 1.65048 2.05585 2.02707 2.05649 2.06382 1.97204 2.02707 2.05585 2.06382 2.05649 1.97204 2.11561 1.73681 2.19370 2.19370 1.78815 1.78815 1.74632 2.02605 2.02449 2.02449 -2.62101 1.24259 -0.22336 -2.64294 1.67789 -0.74170 -1.24259 2.62101 2.64294 0.22336 0.74170 -1.67789 -0.00000 -3.14159 3.01415 -1.16316 0.92549 1.16318 -3.01413 -0.92548 2.08866 -2.08865 0.00001 -1.05293 1.05294 -3.14159 2.63412 0.04984 -1.17564 2.52326 1.17564 -2.52326 -2.63412 -0.04984 -0.00002 -0.00002 0.00004 -0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00003 0.00004 -0.00002 0.00002 0.00112 -0.00005 0.00045 0.00045 -0.00025 -0.00024 -0.00009 0.00013 0.00013 0.00013 -0.00015 -0.00026 0.00072 0.00060 -0.00007 -0.00018 0.00026 0.00015 -0.00060 -0.00072 0.00018 0.00007 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00008 -0.00138 0.00015 -0.00130 -0.00015 0.00130 -0.00008 0.00138 -0.00012 -0.00012 -0.00043 -0.00002 -0.00011 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00007 0.00033 -0.00008 0.00033 -0.00008 0.00058 0.00011 -0.00069 -0.00003 0.00008 -0.00002 0.00004 0.00002 0.00008 -0.00003 0.00004 -0.00002 0.00002 0.00112 -0.00005 0.00045 0.00045 -0.00025 -0.00024 -0.00009 0.00013 0.00013 0.00013 -0.00015 -0.00026 0.00072 0.00060 -0.00007 -0.00018 0.00026 0.00015 -0.00060 -0.00072 0.00018 0.00007 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00008 -0.00138 0.00015 -0.00130 -0.00015 0.00130 -0.00008 0.00138 2.84116 2.84116 3.09209 2.05860 4.20149 2.80694 2.07047 2.08257 2.80694 2.08257 2.07047 2.05851 2.06593 2.06593 2.06553 1.70853 2.14107 1.90737 2.14107 1.90737 1.97201 2.66138 1.64980 2.05582 2.02715 2.05648 2.06386 1.97206 2.02715 2.05582 2.06386 2.05648 1.97206 2.11673 1.73676 2.19416 2.19416 1.78790 1.78790 1.74623 2.02618 2.02462 2.02462 -2.62116 1.24232 -0.22264 -2.64234 1.67782 -0.74188 -1.24232 2.62116 2.64234 0.22264 0.74188 -1.67782 -0.00000 3.14159 3.01417 -1.16319 0.92549 1.16319 -3.01417 -0.92549 2.08868 -2.08868 0.00000 -1.05291 1.05291 -3.14159 2.63420 0.04846 -1.17549 2.52196 1.17549 -2.52196 -2.63420 -0.04846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001441 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.669038e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 1.5035 1.5035 1.6365 1.0894 2.2234 1.4854 1.0956 1.102 1.4854 1.102 1.0956 1.0893 1.0933 1.0933 1.093 -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|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 97.8876 122.6556 109.2888 122.6556 109.2888 112.9548 152.4794 94.5658 117.7914 116.1425 117.8283 118.2481 112.9895 116.1425 117.7914 118.2481 117.8283 112.9895 121.2153 99.5118 125.69 125.69 102.4536 102.4532 100.057 116.0842 115.9948 115.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 -150.1731 71.1949 -12.7975 -151.4295 96.136 -42.4961 -71.1949 150.1731 151.4295 12.7975 42.4961 -96.1359 0.0 180.0 172.698 -66.6444 53.0268 66.6453 -172.6971 -53.026 119.6716 -119.6708 0.0004 -60.3284 60.3292 -179.9996 150.9238 2.8556 -67.3594 144.5724 67.3594 -144.5724 -150.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 120 A 115 A 115 188 120 20 19 170.7689803178 14 14 14 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 -0.0064585565 0.000000 1.503539 0.000000 1.503539 2.267536 0.000000 1.636493 1.485352 1.485352 0.000000 2.235447 1.095643 3.254803 2.219491 0.000000 2.221541 1.102037 2.658349 2.229401 1.832506 0.000000 2.221541 2.658349 1.102037 2.229401 3.748280 2.580924 0.000000 2.235447 3.254803 1.095643 2.219491 4.142520 3.748280 1.832506 0.000000 1.089376 2.283632 2.283632 2.292469 2.611194 3.170833 3.170833 2.611194 0.000000 2.390073 2.297992 2.297992 1.089311 2.634080 3.179210 3.179210 2.634080 2.626870 0.000000 2.223392 3.068005 3.068005 3.751702 3.651639 3.120731 3.120730 3.651639 2.552612 4.609785 0.000000 2.680864 3.859504 3.269444 4.219283 4.489256 4.033927 3.388907 3.531093 2.766325 4.981841 1.093252 0.000000 2.680858 3.269432 3.859499 4.219275 3.531081 3.388893 4.033921 4.489254 2.766325 4.981834 1.093252 1.855111 0.000000 2.643291 3.131862 3.131857 3.878812 3.861277 2.806909 2.806902 3.861269 3.306037 4.877742 1.093039 1.854027 1.854027 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0509,0,-.4676;-.6213,1.1338,.2559;-.6213,-1.1338,.2559;-1.5311,0,-.049;-.7712,2.0713,-.291;-.3159,1.2905,1.3031;-.3159,-1.2905,1.3031;-.7712,-2.0713,-.291;.2051,0,-1.546;-2.3152,0,-.8052;2.2199,0,.0213;2.5661,-.9276,-.4424;2.5661,.9276,-.4424;2.1695,0,1.1131; 8.8506223 3.7765215 3.0463352 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -195.569515995074 -195.569515995 1 0.7786 1.931082894375e+02 -7.924991062786e+02 2.330587790847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147452362 LenY= 2147437521 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. 0.7786 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 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. 4138 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=96548228. 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= 6670 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.28D-15 2.22D-09 XBig12= 8.32D+01 5.54D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.28D-15 2.22D-09 XBig12= 1.26D+01 9.02D-01. 42 vectors produced by pass 2 Test12= 8.28D-15 2.22D-09 XBig12= 4.69D-01 1.39D-01. 42 vectors produced by pass 3 Test12= 8.28D-15 2.22D-09 XBig12= 9.73D-03 1.89D-02. 42 vectors produced by pass 4 Test12= 8.28D-15 2.22D-09 XBig12= 9.35D-05 1.38D-03. 42 vectors produced by pass 5 Test12= 8.28D-15 2.22D-09 XBig12= 9.49D-07 1.42D-04. 42 vectors produced by pass 6 Test12= 8.28D-15 2.22D-09 XBig12= 9.09D-09 1.19D-05. 18 vectors produced by pass 7 Test12= 8.28D-15 2.22D-09 XBig12= 6.40D-11 9.75D-07. 4 vectors produced by pass 8 Test12= 8.28D-15 2.22D-09 XBig12= 3.67D-13 1.05D-07. 1 vectors produced by pass 9 Test12= 8.28D-15 2.22D-09 XBig12= 2.32D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 317 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.485 -0.000 53.690 0.025 -0.000 47.101 81.035 -0.000 55.679 -1.364 -0.000 52.301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.06445 0.00215 0.00215 0.06237 -0.00013 0.00326 0.00326 -0.00013 0.00567 -0.00427 0.31470 -0.00943 -0.00943 -0.00957 72.44921 2.41510 2.41522 70.11695 -0.59337 14.56953 14.56948 -0.59338 25.35434 -19.07313 353.78124 -42.16645 -42.16656 -42.75947 25.85168 0.86177 0.86181 25.01947 -0.21173 5.19877 5.19875 -0.21173 9.04706 -6.80577 126.23794 -15.04604 -15.04608 -15.25764 24.16646 0.80559 0.80563 23.38850 -0.19793 4.85987 4.85985 -0.19793 8.45730 -6.36211 118.00872 -14.06521 -14.06525 -14.26302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.129090 0.035079 0.035079 0.077799 0.000153 0.003705 0.003705 0.000153 0.006085 0.012540 0.770463 0.001384 0.001384 -0.007050 0.068054 -0.015931 -0.015931 -0.204788 0.005752 -0.002897 -0.002897 0.005752 -0.001421 -0.027509 -0.426316 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