Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 9 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 76.0562 0 2 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0056,.2779,-.0011;-1.1965,-.4464,-.0002;-2.2098,-1.0475,.0004;1.2439,-.3817,-.0002;-.066,1.8167,.0003;.4228,2.1921,.875;.4251,2.1937,-.8723;-1.0881,2.1335,-.0007;2.265,-.9693,.0004; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-173405.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 12 12 14 12 12 1 1 1 14 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 2 0 0 1 1 1 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.3938 1.4129 1.54 1.1782 1.1781 1.07 1.07 1.07 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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 120.8645 119.0572 120.0781 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 A10 A11 A12 A13 1 1 1 1 2 4 2 4 3 9 3 9 8 7 8 7 -1 -1 -2 -2 179.3709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.8911 179.9953 181.2306 D1 D2 D3 D4 D5 D6 2 2 2 4 4 4 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 6 7 8 119.8561 -120.1439 -0.1439 -60.0086 59.9914 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 37 100 0.10000e-02 0.10000e-05 F 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 96 RedAO= T EigKep= 1.06D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Berny optimization. local minimum Step number 8 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.02448 0.04582 0.04680 0.05227 0.06932 0.06986 0.07987 0.12990 0.14483 0.16035 0.16144 0.24087 0.29218 0.37040 0.37231 0.37557 0.43285 0.47169 1.15956 1.17141 -1.93690187e-08 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 2.65366 2.66028 2.84297 2.21262 2.21059 2.07227 2.07222 2.06147 2.05363 2.12464 2.10492 1.92105 1.92112 1.93342 1.87659 1.90528 1.90538 3.12316 3.12155 3.14159 3.12886 2.10737 -2.11037 -0.00141 -1.03426 1.03118 3.14015 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00016 -0.00009 -0.00004 0.00006 0.00003 0.00004 0.00004 -0.00007 -0.00006 -0.00006 0.00008 0.00002 0.00009 -0.00002 -0.00001 0.00007 0.00008 0.00009 -0.00025 0.00008 0.00017 -0.00005 -0.00006 0.00001 0.00006 0.00003 0.00001 0.00058 -0.00035 0.00004 -0.00002 0.00002 0.00003 0.00002 0.00033 0.00034 0.00033 0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00006 -0.00018 0.00004 0.00013 -0.00006 -0.00006 -0.00002 0.00008 0.00004 0.00003 0.00074 -0.00044 0.00000 0.00005 0.00005 0.00007 0.00005 0.00026 0.00028 0.00027 2.65372 2.66029 2.84300 2.21260 2.21058 2.07231 2.07227 2.06153 2.05345 2.12468 2.10506 1.92099 1.92105 1.93340 1.87667 1.90532 1.90541 3.12389 3.12111 3.14160 3.12891 2.10742 -2.11030 -0.00136 -1.03400 1.03147 3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.000996 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.269006e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.4043 1.4078 1.5044 1.1709 1.1698 1.0966 1.0966 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 117.6642 121.7327 120.6031 110.068 110.0719 110.7769 107.5208 109.1642 109.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A10 A11 A12 1 1 1 2 4 2 3 9 3 8 7 8 -1 -1 -2 178.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8519 180.0001 D1 D2 D3 D4 D5 2 2 2 4 4 1 1 1 1 1 5 5 5 5 5 6 7 8 6 7 120.7436 -120.9152 -0.0807 -59.2586 59.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0040400030 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.0056,.2779,-.0011;-1.1965,-.4464,-.0002;-2.2099,-1.0475,.0004;1.2439,-.3817,-.0002;-.0661,1.8167,.0003;.4228,2.1921,.875;.4251,2.1937,-.8723;-1.0881,2.1335,-.0007;2.265,-.9693,.0004; 0.000000 1.393824 0.000000 2.572030 1.178245 0.000000 1.412903 2.441234 3.517323 0.000000 1.540000 2.529698 3.577649 2.559082 0.000000 2.148263 3.217059 4.265054 2.839782 1.070000 0.000000 2.148263 3.218720 4.267334 2.839670 1.070000 1.747303 0.000000 2.148263 2.582145 3.373012 3.429910 1.070000 1.747303 1.747303 0.000000 2.590576 3.500753 4.475512 1.178100 3.632567 3.762006 3.761844 4.568415 0.000000 5.7118740 2.8215288 1.9105730 -10.21434 -0.94497 -0.93298 -0.84659 -0.71626 -0.62350 -0.47886 -0.47114 -0.43218 -0.40728 -0.40658 -0.39859 -0.37764 -0.35959 -0.35848 -0.26430 -0.02715 0.00290 0.02923 0.09465 0.10721 0.13435 0.15545 0.18153 0.23315 0.23692 0.38039 0.38604 0.47030 0.49443 0.52271 0.53495 0.55795 0.59159 0.61301 0.63102 0.64999 0.66207 0.68163 0.69130 0.77730 0.78418 0.81990 0.83358 0.86921 0.88754 0.90133 0.95093 0.97392 1.00135 1.05929 1.21806 1.28213 1.30577 1.32287 1.48325 1.49740 1.50170 1.50598 1.57594 1.60586 1.61982 1.72208 1.72359 1.87880 1.89852 1.90320 1.93667 1.94783 1.96539 1.96583 2.07239 2.11207 2.18120 2.27898 2.34788 2.42795 2.65306 2.67344 2.69810 2.79278 2.82304 2.95844 3.22772 3.28279 3.98193 4.02271 4.04960 4.29847 4.45274 4.67714 -14.37120 -14.37035 -10.29188 -10.26908 -10.26785 -10.21479 -0.93427 -0.92221 -0.82733 -0.71079 -0.61886 -0.47287 -0.45262 -0.43082 -0.39802 -0.38995 -0.38699 -0.35589 -0.35451 -0.35430 -0.15533 -0.02495 0.02100 0.02978 0.11164 0.11865 0.14026 0.15984 0.19231 0.23745 0.24155 0.38428 0.39493 0.47962 0.49367 0.52184 0.53809 0.55727 0.59538 0.61652 0.63421 0.65415 0.66608 0.68590 0.72002 0.78311 0.80252 0.83706 0.83856 0.87056 0.89393 0.90224 0.95490 0.97970 1.01047 1.07083 1.21870 1.30229 1.30728 1.34047 1.48731 1.50078 1.50590 1.51016 1.57841 1.61316 1.62641 1.72821 1.73369 1.89352 1.90758 1.91084 1.94476 1.95555 1.96915 1.98577 2.09204 2.13301 2.19888 2.28473 2.34901 2.43890 2.65571 2.68613 2.70741 2.79800 2.83764 2.96087 3.22987 3.28402 3.99415 4.03231 4.05974 4.30088 4.45276 4.68546 -0.0638 4.5782 -0.0014 4.5786 -48.3550 -32.8274 -32.8218 -0.2259 -0.0001 0.0032 -10.3536 5.1740 5.1796 -0.2259 -0.0001 0.0032 -2.2337 14.2325 0.0066 0.4889 21.9773 -0.0131 0.6402 1.9769 -0.0014 -0.0008 -583.3573 -262.2971 -36.4491 -2.1797 -0.0010 -1.2724 0.0018 0.0012 0.0115 -145.3344 -84.5742 -48.1771 0.0076 -0.0028 1.5208 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.024,.299,.0001;-1.1996,-.469,.0001;-2.1915,-1.0912,.0001;1.2051,-.3873,0;-.0614,1.803,.0002;.4557,2.1922,.8855;.4582,2.1924,-.8834;-1.0906,2.1645,-.0011;2.2388,-.9349,0; 0.000000 1.404258 0.000000 2.575016 1.170866 0.000000 1.407758 2.406114 3.468758 0.000000 1.504435 2.541173 3.593565 2.530115 0.000000 2.144302 3.256660 4.309528 2.828359 1.096596 0.000000 2.144332 3.257655 4.310896 2.827243 1.096572 1.768904 0.000000 2.148882 2.635761 3.436786 3.432520 1.090884 1.782684 1.782732 0.000000 2.577393 3.469874 4.433080 1.169792 3.575884 3.707035 3.705551 4.548787 0.000000 5.6983066 2.8792476 1.9358693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 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. NBasis= 96 RedAO= T EigKep= 1.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 0.7727 1 2 3 4 5 6 7 8 9 C C N C C H H H N 13 13 14 13 13 1 1 1 14 0.08235 -0.04496 0.03409 -0.04313 -0.01732 0.01501 0.01495 0.00019 0.03051 92.57450 -50.54541 11.01399 -48.48793 -19.47550 67.08134 66.83192 0.86987 9.85642 33.03288 -18.03586 3.93006 -17.30170 -6.94934 23.93629 23.84729 0.31039 3.51702 30.87953 -16.86013 3.67387 -16.17383 -6.49633 22.37593 22.29273 0.29016 3.28775 1 2 3 4 5 6 7 8 9 -0.392811 0.102581 -0.348374 0.099694 -0.014783 -0.004423 -0.004402 -0.001345 -0.312783 -0.389514 0.027071 -0.302594 0.021282 -0.009138 0.007809 0.007847 0.006336 -0.269193 0.782325 -0.129652 0.650968 -0.120976 0.023921 -0.003386 -0.003445 -0.004991 0.581976 1 2 3 4 5 6 7 8 9 0.000056 0.066445 -0.043382 -0.057920 0.000076 0.004119 0.004152 -0.006827 0.039869 0.000009 -0.000115 0.000653 0.000109 -0.000007 0.003712 -0.003699 -0.000007 -0.000608 -0.000137 -0.000052 0.000275 -0.000041 0.000031 0.006342 -0.006312 0.000008 0.000216 0.9999 -0.017 0.0 0.017 0.9999 1.0E-4 0.0 -1.0E-4 1.0 -0.3928 -0.3895 0.7823 -52.712 -52.269 104.981 -18.809 -18.651 37.46 -17.583 -17.435 35.018 1 C 13 5.0E-4 1.0E-4 1.0 -0.503 0.8643 1.0E-4 0.8643 0.503 -5.0E-4 -0.1297 -0.0116 0.1412 -17.398 -1.556 18.954 -6.208 -0.555 6.763 -5.803 -0.519 6.322 2 C 13 0.8563 0.5164 -7.0E-4 -0.5164 0.8563 1.0E-4 6.0E-4 3.0E-4 1.0 -0.3745 -0.2764 0.651 -14.445 -10.661 25.106 -5.154 -3.804 8.959 -4.818 -3.556 8.375 3 N 14 -5.0E-4 1.0E-4 1.0 0.4687 0.8833 1.0E-4 0.8833 -0.4687 5.0E-4 -0.121 -0.0095 0.1304 -16.234 -1.269 17.502 -5.793 -0.453 6.245 -5.415 -0.423 5.838 4 C 13 0.9999 -0.0135 2.0E-4 0.0135 0.9999 -9.0E-4 -2.0E-4 0.001 1.0 -0.0148 -0.0091 0.0239 -1.984 -1.226 3.21 -0.708 -0.437 1.145 -0.662 -0.409 1.071 5 C 13 -0.6615 -0.1259 0.7393 0.6861 -0.4996 0.5288 0.3028 0.8571 0.4169 -0.0078 -0.0046 0.0123 -4.155 -2.434 6.588 -1.483 -0.868 2.351 -1.386 -0.812 2.198 6 H 1 0.6583 0.1249 0.7424 0.6887 -0.498 -0.5269 0.3039 0.8582 -0.4138 -0.0078 -0.0046 0.0124 -4.154 -2.441 6.595 -1.482 -0.871 2.353 -1.386 -0.814 2.2 7 H 1 0.8632 0.5048 0.0066 -0.0054 -0.004 1.0 -0.5048 0.8632 7.0E-4 -0.0053 -0.005 0.0103 -2.848 -2.663 5.511 -1.016 -0.95 1.966 -0.95 -0.888 1.838 8 H 1 -2.50980640e-02 1.80119444e+00 -5.49772379e-04 1 2 3 4 5 6 7 8 9 6 6 7 6 6 1 1 1 7 0.007675472 0.021761510 0.000120993 -0.012279507 -0.015791034 -0.000021444 0.011615378 0.008036981 -0.000008172 0.005389447 -0.012522423 -0.000029539 -0.002023002 -0.031357904 -0.000086891 0.009049280 0.006743861 0.013676368 0.009085184 0.006777002 -0.013628442 -0.014073557 0.005037654 -0.000013265 -0.014438694 0.011314352 -0.000009609 0.031357904 0.011375688 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7713 0.7708 0.7704 0.7707 0.7708 0.7708 open 1 1 1 -263.669900023132 -263.669902501406 -0.000002478273 -263.669902517095 -0.000000015690 -263.669902536903 -0.000000019807 -263.669902543524 -0.000000006621 -263.669902543729 -0.000000000205 -263.669902543769 -0.000000000040 -263.669902543801 -0.000000000032 -263.669902543804 -0.000000000003 -263.669902543806 -0.000000000002 -263.669902544 10 0.7708 2.611459662228e+02 -9.616601269907e+02 2.618777029902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=26120470. IVT= 296776 IEndB= 296776 NGot= 5502926848 MDV= 5480947081 LenX= 5480947081 LenY= 5480937424 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7708 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 C C N C C H H H N 13 13 14 13 13 1 1 1 14 0.08089 -0.04373 0.03204 -0.04180 -0.01949 0.01793 0.01786 0.00022 0.02981 90.93533 -49.16378 10.35299 -46.99335 -21.91532 80.13558 79.85193 0.99113 9.63018 32.44798 -17.54286 3.69420 -16.76840 -7.81993 28.59437 28.49315 0.35366 3.43629 30.33276 -16.39927 3.45338 -15.67529 -7.31016 26.73035 26.63574 0.33061 3.21228 1 2 3 4 5 6 7 8 9 -0.393617 0.093342 -0.327186 0.097748 -0.016536 -0.004075 -0.004042 -0.001187 -0.310389 -0.394356 0.029805 -0.289356 0.020111 -0.005404 0.007368 0.007368 0.006292 -0.264252 0.787973 -0.123147 0.616542 -0.117859 0.021940 -0.003292 -0.003326 -0.005104 0.574641 1 2 3 4 5 6 7 8 9 0.000153 0.065430 -0.040936 -0.057266 -0.000429 0.004424 0.004444 -0.006793 0.035771 0.000114 -0.000001 0.000015 -0.000010 0.000004 0.004049 -0.004046 -0.000001 -0.000078 -0.000090 0.000005 -0.000043 0.000000 -0.000004 0.006455 -0.006436 -0.000006 0.000080 -0.1947 0.9809 1.0E-4 0.9809 0.1947 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.3944 -0.3936 0.788 -52.923 -52.816 105.738 -18.884 -18.846 37.73 -17.653 -17.617 35.271 1 C 13 0.0 0.0 1.0 -0.5307 0.8476 0.0 0.8476 0.5307 0.0 -0.1231 -0.0112 0.1343 -16.525 -1.498 18.023 -5.897 -0.534 6.431 -5.512 -0.5 6.012 2 C 13 0.8425 0.5388 0.0 -0.5388 0.8425 1.0E-4 0.0 0.0 1.0 -0.3534 -0.2632 0.6165 -13.629 -10.15 23.779 -4.863 -3.622 8.485 -4.546 -3.386 7.932 3 N 14 1.0E-4 0.0 1.0 0.4685 0.8835 0.0 0.8835 -0.4685 0.0 -0.1179 -0.0103 0.1281 -15.816 -1.376 17.191 -5.643 -0.491 6.134 -5.275 -0.459 5.734 4 C 13 0.9993 0.0384 -1.0E-4 -0.0384 0.9993 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0166 -0.0054 0.0219 -2.221 -0.723 2.944 -0.793 -0.258 1.051 -0.741 -0.241 0.982 5 C 13 -0.646 -0.1309 0.7521 0.6879 -0.5268 0.4992 0.3309 0.8398 0.4303 -0.0079 -0.0045 0.0124 -4.212 -2.414 6.626 -1.503 -0.862 2.364 -1.405 -0.805 2.21 6 H 1 0.6423 0.1314 0.7551 0.6906 -0.5264 -0.4959 0.3323 0.84 -0.4289 -0.0079 -0.0045 0.0124 -4.209 -2.414 6.623 -1.502 -0.861 2.363 -1.404 -0.805 2.209 7 H 1 0.8602 0.5084 0.04 -0.0346 -0.0201 0.9992 -0.5088 0.8609 -3.0E-4 -0.0052 -0.0051 0.0103 -2.776 -2.723 5.499 -0.991 -0.972 1.962 -0.926 -0.908 1.834 8 H 1 PT868.800S 2024-07-11T17:11:57.000 -10.21985 -0.94716 -0.93492 -0.84994 -0.71467 -0.61864 -0.48530 -0.47010 -0.42870 -0.40577 -0.40346 -0.39659 -0.37812 -0.36354 -0.35896 -0.26239 -0.02330 0.00827 0.03341 0.09018 0.10478 0.12882 0.15624 0.17715 0.23605 0.24162 0.37587 0.38376 0.47244 0.50206 0.52423 0.53909 0.56139 0.59147 0.61295 0.63418 0.66279 0.66602 0.68085 0.69446 0.77979 0.78249 0.81856 0.82753 0.86573 0.86736 0.89546 0.92713 0.97884 1.00690 1.05450 1.22201 1.28567 1.31325 1.31971 1.48018 1.49698 1.49956 1.50002 1.58863 1.61435 1.62206 1.72152 1.73023 1.88176 1.90003 1.91875 1.93959 1.94557 1.97355 1.97473 2.07684 2.10136 2.18858 2.26311 2.35918 2.43347 2.65586 2.70191 2.70511 2.79139 2.81378 3.00486 3.21437 3.30281 3.99035 4.02184 4.06139 4.28810 4.46046 4.67974 -14.36838 -14.36831 -10.29096 -10.26598 -10.26541 -10.22034 -0.93678 -0.92450 -0.83062 -0.70909 -0.61384 -0.47909 -0.44908 -0.42693 -0.39677 -0.38847 -0.38529 -0.35997 -0.35562 -0.35508 -0.15434 -0.02109 0.02578 0.03387 0.10821 0.11201 0.13424 0.16186 0.19085 0.23936 0.24772 0.37825 0.39462 0.48146 0.50132 0.52443 0.54217 0.56080 0.59585 0.61629 0.63728 0.66603 0.67112 0.68515 0.72260 0.78549 0.79971 0.83273 0.83486 0.86719 0.87583 0.89619 0.93132 0.98427 1.01644 1.06546 1.22278 1.30581 1.31496 1.33771 1.48433 1.50047 1.50362 1.50436 1.59111 1.62126 1.62860 1.72693 1.74020 1.89858 1.91069 1.92135 1.94855 1.95371 1.97814 1.99074 2.09513 2.12210 2.20780 2.27139 2.36068 2.44336 2.65794 2.71446 2.71504 2.79691 2.82809 3.00752 3.21645 3.30402 4.00281 4.03096 4.07104 4.29057 4.46060 4.68843 -3.52930848e-02 1.83691979e+00 1.53287882e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0897 4.6690 0.0004 4.6698 -48.2058 -32.8121 -32.8231 -0.4614 0.0000 0.0011 -10.2588 5.1349 5.1239 -0.4614 0.0000 0.0011 -1.5925 14.8611 -0.0058 1.5343 22.1727 -0.0073 1.0090 2.0297 -0.0020 -0.0004 -570.8068 -264.2880 -36.7521 -7.9488 0.0068 -6.4394 -0.0045 0.0062 0.0018 -143.9459 -83.0163 -48.6055 -0.0079 0.0015 0.3740 0 -263.6699025 0.770838 0. 0.750315 5.2E-9 2.237E-5 -7.6271753,3.8176623,3.8095131,-0.3430051,0.0000169,0.0008107 C01 [X(C4H3N2)] -0.0352931 1.8369198 0.0001533 0.000058604 0.000024639 -0.000018147 -0.000056441 -0.000009720 0.000002948 0.000034491 -0.000008843 0.000000058 -0.000017587 -0.000029487 0.000018340 -0.000016601 -0.000004353 0.000005889 0.000008435 0.000002336 0.000024159 0.000007425 0.000003382 -0.000025638 -0.000028316 0.000002569 0.000000397 0.000009991 0.000019477 -0.000008005 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.024,.299,.0001;-1.1996,-.469,.0001;-2.1915,-1.0912,.0001;1.2051,-.3873,0;-.0614,1.803,.0002;.4557,2.1922,.8855;.4582,2.1924,-.8834;-1.0906,2.1645,-.0011;2.2388,-.9349,0; Gaussian 09 GINC-KIMIK2187 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,2,4,1,3,9/E:(2,3)(5,6)/CRV:2.2,3.2,4.3,5.1,6.1/rA:9nC3C2N1C2CHHHN1/rB:s1;s2;s1;s1;s5;s5;s5;s4;/rC:-.024,.299,.0001;-1.1996,-.469,.0001;-2.1915,-1.0912,.0001;1.2051,-.3873,0;-.0614,1.803,.0002;.4557,2.1922,.8855;.4582,2.1924,-.8834;-1.0906,2.1645,-.0011;2.2388,-.9349,0; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 12 12 14 12 12 1 1 1 14 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 2 0 0 1 1 1 2 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-173406.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 4 5 5 5 2 4 5 3 9 6 7 8 1.4043 1.4078 1.5044 1.1709 1.1698 1.0966 1.0966 1.0909 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 2 2 4 1 1 1 6 6 7 1 1 1 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 117.6642 121.7327 120.6031 110.068 110.0719 110.7769 107.5208 109.1642 109.1704 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 A10 A11 A12 A13 1 1 1 1 2 4 2 4 3 9 3 9 8 7 8 7 -1 -1 -2 -2 178.9436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8519 180.0001 179.2707 D1 D2 D3 D4 D5 D6 2 2 2 4 4 4 1 1 1 1 1 1 5 5 5 5 5 5 6 7 8 6 7 8 120.7436 -120.9152 -0.0807 -59.2586 59.0825 179.9171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00022 0.02356 0.05000 0.05617 0.05846 0.06269 0.07698 0.08136 0.12558 0.14037 0.14677 0.14702 0.17190 0.31130 0.33627 0.34473 0.35462 0.35941 0.42257 1.14374 1.16495 Angle between quadratic step and forces= 80.72 degrees. 1 2 0.00091891 0.00000052 0.00000050 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 2.65366 2.66028 2.84297 2.21262 2.21059 2.07227 2.07222 2.06147 2.05363 2.12464 2.10492 1.92105 1.92112 1.93342 1.87659 1.90528 1.90538 3.12316 3.12155 3.14159 3.12886 2.10737 -2.11037 -0.00141 -1.03426 1.03118 3.14015 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 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 0.00010 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00010 0.00006 -0.00014 0.00002 0.00012 -0.00002 -0.00009 -0.00002 0.00006 0.00010 -0.00002 0.00050 -0.00037 0.00000 0.00001 0.00160 0.00161 0.00151 0.00163 0.00164 0.00154 0.00010 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00010 0.00006 -0.00014 0.00002 0.00012 -0.00002 -0.00009 -0.00002 0.00006 0.00010 -0.00002 0.00050 -0.00037 0.00000 0.00001 0.00160 0.00161 0.00151 0.00163 0.00164 0.00154 2.65376 2.66026 2.84298 2.21259 2.21059 2.07232 2.07232 2.06154 2.05348 2.12466 2.10504 1.92103 1.92102 1.93340 1.87666 1.90537 1.90536 3.12365 3.12119 3.14159 3.12888 2.10897 -2.10876 0.00010 -1.03263 1.03282 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.002344 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.724132e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0040804898 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.404258 0.000000 2.575016 1.170866 0.000000 1.407758 2.406114 3.468758 0.000000 1.504435 2.541173 3.593565 2.530115 0.000000 2.144302 3.256660 4.309528 2.828359 1.096596 0.000000 2.144332 3.257655 4.310896 2.827243 1.096572 1.768904 0.000000 2.148882 2.635761 3.436786 3.432520 1.090884 1.782684 1.782732 0.000000 2.577393 3.469874 4.433080 1.169792 3.575884 3.707035 3.705551 4.548787 0.000000 5.6983066 2.8792476 1.9358693 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. NBasis= 96 RedAO= T EigKep= 1.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 open 1 1 1 -263.669902543804 -263.669902544 1 0.7708 2.611459664825e+02 -9.616601265799e+02 2.618777023195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=26120470. IVT= 296776 IEndB= 296776 NGot= 5502926848 MDV= 5480947081 LenX= 5480947081 LenY= 5480937424 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7708 Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926562 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=25567324. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.03D-14 3.33D-09 XBig12= 2.01D+02 9.02D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.03D-14 3.33D-09 XBig12= 7.86D+01 2.13D+00. 27 vectors produced by pass 2 Test12= 1.03D-14 3.33D-09 XBig12= 2.47D+00 4.09D-01. 27 vectors produced by pass 3 Test12= 1.03D-14 3.33D-09 XBig12= 2.06D-02 3.24D-02. 27 vectors produced by pass 4 Test12= 1.03D-14 3.33D-09 XBig12= 1.10D-04 1.86D-03. 27 vectors produced by pass 5 Test12= 1.03D-14 3.33D-09 XBig12= 6.57D-07 1.30D-04. 20 vectors produced by pass 6 Test12= 1.03D-14 3.33D-09 XBig12= 2.72D-09 7.87D-06. 7 vectors produced by pass 7 Test12= 1.03D-14 3.33D-09 XBig12= 1.18D-11 6.43D-07. 2 vectors produced by pass 8 Test12= 1.03D-14 3.33D-09 XBig12= 2.88D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 191 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.331 2.386 58.094 0.000 0.004 31.224 126.129 3.470 70.613 0.001 0.004 36.847 1 2 3 4 5 6 7 8 9 C C N C C H H H N 13 13 14 13 13 1 1 1 14 0.08089 -0.04373 0.03204 -0.04180 -0.01949 0.01793 0.01786 0.00022 0.02981 90.93535 -49.16387 10.35301 -46.99332 -21.91535 80.13563 79.85196 0.99114 9.63016 32.44799 -17.54289 3.69421 -16.76838 -7.81994 28.59438 28.49317 0.35366 3.43628 30.33277 -16.39930 3.45339 -15.67528 -7.31017 26.73037 26.63575 0.33061 3.21228 1 2 3 4 5 6 7 8 9 -0.393617 0.093342 -0.327186 0.097748 -0.016536 -0.004075 -0.004042 -0.001187 -0.310389 -0.394356 0.029804 -0.289356 0.020111 -0.005404 0.007368 0.007368 0.006292 -0.264252 0.787973 -0.123147 0.616542 -0.117859 0.021940 -0.003292 -0.003326 -0.005104 0.574641 1 2 3 4 5 6 7 8 9 0.000153 0.065430 -0.040937 -0.057266 -0.000429 0.004424 0.004444 -0.006793 0.035771 0.000114 -0.000001 0.000015 -0.000010 0.000004 0.004049 -0.004046 -0.000001 -0.000078 -0.000090 0.000005 -0.000043 0.000000 -0.000004 0.006455 -0.006436 -0.000006 0.000079 -0.1947 0.9809 1.0E-4 0.9809 0.1947 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.3944 -0.3936 0.788 -52.923 -52.816 105.738 -18.884 -18.846 37.73 -17.653 -17.617 35.271 1 C 13 0.0 0.0 1.0 -0.5307 0.8476 0.0 0.8476 0.5307 0.0 -0.1231 -0.0112 0.1343 -16.525 -1.498 18.023 -5.897 -0.534 6.431 -5.512 -0.5 6.012 2 C 13 0.8425 0.5388 0.0 -0.5388 0.8425 0.0 0.0 0.0 1.0 -0.3534 -0.2632 0.6165 -13.629 -10.15 23.779 -4.863 -3.622 8.485 -4.546 -3.386 7.932 3 N 14 1.0E-4 0.0 1.0 0.4685 0.8835 0.0 0.8835 -0.4685 0.0 -0.1179 -0.0103 0.1281 -15.816 -1.376 17.191 -5.643 -0.491 6.134 -5.275 -0.459 5.734 4 C 13 0.9993 0.0385 -1.0E-4 -0.0385 0.9993 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0166 -0.0054 0.0219 -2.221 -0.723 2.944 -0.793 -0.258 1.051 -0.741 -0.241 0.982 5 C 13 -0.646 -0.1309 0.7521 0.6879 -0.5268 0.4992 0.3309 0.8398 0.4303 -0.0079 -0.0045 0.0124 -4.212 -2.414 6.626 -1.503 -0.862 2.364 -1.405 -0.805 2.21 6 H 1 0.6423 0.1314 0.7551 0.6906 -0.5264 -0.4959 0.3323 0.84 -0.4289 -0.0079 -0.0045 0.0124 -4.209 -2.414 6.623 -1.502 -0.861 2.363 -1.404 -0.805 2.209 7 H 1 0.8602 0.5084 0.04 -0.0346 -0.0201 0.9992 -0.5088 0.8609 -3.0E-4 -0.0052 -0.0051 0.0103 -2.776 -2.723 5.499 -0.991 -0.972 1.962 -0.926 -0.908 1.834 8 H 1 (Enter /mnt/data/applications/G09/g09/l716.exe) PT263.500S 2024-07-11T17:12:08.000 -10.21985 -0.94716 -0.93492 -0.84994 -0.71467 -0.61864 -0.48530 -0.47010 -0.42870 -0.40577 -0.40346 -0.39659 -0.37812 -0.36354 -0.35896 -0.26239 -0.02330 0.00827 0.03341 0.09018 0.10478 0.12882 0.15624 0.17715 0.23605 0.24162 0.37587 0.38376 0.47244 0.50206 0.52423 0.53909 0.56139 0.59147 0.61295 0.63418 0.66279 0.66602 0.68085 0.69446 0.77979 0.78249 0.81856 0.82753 0.86573 0.86736 0.89546 0.92713 0.97884 1.00690 1.05450 1.22201 1.28567 1.31325 1.31971 1.48018 1.49698 1.49956 1.50002 1.58863 1.61435 1.62206 1.72152 1.73023 1.88176 1.90003 1.91875 1.93959 1.94557 1.97355 1.97473 2.07684 2.10136 2.18858 2.26311 2.35918 2.43347 2.65586 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