Gaussian 16 GINC-C-3PO STEFANO 3aO- ES64L-G16RevC.02 23-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p nosymm opt=(ReadFC) Guess=read Geom=checkpoint freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.3402,1.2978,.3301;1.889,2.7025,.3738;.5535,3.2286,.8654;1.3672,.7791,-.6486;1.7087,.5842,1.0963;.0434,4.0005,.2554;.4953,3.5543,1.9256;.0055,1.8641,.6608;2.9983,3.1989,-.2828;3.8595,2.4864,-.8776;3.1829,4.7078,-.335;2.5853,5.6133,.5554;4.0199,5.2261,-1.3339;2.7965,6.9879,.4324;1.9659,5.2457,1.3757;4.2287,6.5974,-1.4655;4.5056,4.5081,-1.9986;3.6132,7.4881,-.5827;2.3245,7.6731,1.142;4.8791,6.9768,-2.2588;3.777,8.5646,-.6792;-1.0991,1.1376,1.6715;-.7663,.8957,3.1198;-2.5569,2.2165,1.5099;-2.9249,2.8041,.2926;-3.3269,2.4542,2.6534;-4.0577,3.613,.2216;-2.3162,2.6363,-.5991;-4.4604,3.2635,2.5804;-3.0224,2.0029,3.6007;-4.8269,3.8413,1.3646;-4.3393,4.0719,-.7291;-5.0578,3.4465,3.4768;-5.7139,4.477,1.3072;-1.4508,-.4266,.8101;-1.5532,-.51,-.5846;-1.6218,-1.5775,1.5867;-1.8323,-1.7329,-1.1921;-1.4025,.3824,-1.1968;-1.902,-2.8002,.9768;-1.5255,-1.5038,2.6724;-2.0088,-2.8776,-.412;-1.9075,-1.7945,-2.2803;-2.0331,-3.6964,1.588;-2.2257,-3.8356,-.8909; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-7005.inp" -scrdir="/tmp/" oldchk=3aO-180_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk chk=3aO-180_wB97XD_def2svp_SMD-DCM_ener_opt_freq2.chk mem=64gb nproc=16 #p nosymm opt=(ReadFC) Guess=read Geom=checkpoint freq uwb97xd/def2svp 1/10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 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 3aO- Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 45 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. 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0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 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 -0.00001 -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 2.85033 2.09371 2.09763 2.81139 2.86556 2.60897 2.09437 2.09904 2.80604 3.14528 2.39343 2.87474 2.65253 2.65035 2.63834 2.06262 2.63299 2.06450 2.63741 2.06639 2.63992 2.06686 2.06571 2.84507 3.44066 3.43932 2.64751 2.64340 2.63368 2.06472 2.63584 2.06464 2.63907 2.06458 2.63621 2.06477 2.06510 2.64757 2.64340 2.63373 2.06469 2.63579 2.06457 2.63891 2.06456 2.63623 2.06475 2.06512 2.04241 2.04540 1.53607 1.87593 1.97779 1.97081 1.58355 2.23591 2.40811 2.06055 2.04392 1.53264 1.87170 1.97561 1.96295 1.61939 2.16792 2.16490 2.17281 2.06257 2.04725 2.17522 2.05065 2.05726 2.11153 2.09647 2.07484 2.11833 2.04212 2.12270 2.10091 2.08794 2.09430 2.09638 2.09338 2.09342 2.08167 2.09997 2.10149 2.10207 1.79151 1.79104 1.93626 1.93860 1.88790 2.13637 2.05857 2.08825 2.09557 2.09275 2.09481 2.09788 2.07698 2.10830 2.09542 2.09166 2.09609 2.09369 2.09275 2.09674 2.09555 2.09336 2.09427 2.13648 2.05826 2.08844 2.09531 2.09308 2.09472 2.09781 2.07767 2.10767 2.09553 2.09159 2.09605 2.09362 2.09274 2.09682 2.09563 2.09312 2.09442 2.11804 -0.71961 -1.89834 1.54720 0.10617 -2.73148 -0.10855 -2.46993 -2.18006 1.74173 1.96492 -0.39647 -2.11757 1.88699 -0.10638 0.66457 -1.61406 2.67575 -0.17867 2.92618 -2.85683 0.24802 0.10798 2.47139 2.19752 -1.72226 -1.96081 0.40260 1.06282 -3.05920 -1.10108 -1.06680 1.09437 3.05249 0.35752 -2.79551 -2.81815 0.31200 -3.13208 0.03830 0.02099 -3.09181 3.12614 -0.02397 -0.02611 3.10697 -0.00277 -3.13522 3.11039 -0.02207 0.01291 -3.13301 -3.11977 0.01750 -0.01102 3.14071 3.12140 -0.01006 0.00604 3.13749 -3.13123 0.00022 0.67016 -2.47276 2.93780 -0.20512 -1.21508 1.92519 -0.65503 2.48898 -2.92378 0.22023 1.23054 -1.90864 3.13346 -0.01983 -0.00679 3.12311 -3.13326 0.01610 0.00704 -3.12678 0.00177 3.13819 -3.12811 0.00831 -0.00227 -3.14015 3.13141 -0.00648 0.00304 3.13995 -3.13337 0.00355 -0.00279 -3.13971 3.13509 -0.00183 -3.13166 0.02285 0.00747 -3.12120 3.13114 -0.01825 -0.00810 3.12569 -0.00166 -3.13731 3.12700 -0.00865 0.00291 3.14010 -3.13075 0.00644 -0.00358 -3.13962 3.13206 -0.00398 0.00296 3.13899 -3.13423 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000378 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.472516e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.5083 1.1079 1.11 1.4877 1.5164 1.3806 1.1083 1.1108 1.4849 1.6644 1.2665 1.5212 1.4037 1.4025 1.3961 1.0915 1.3933 1.0925 1.3957 1.0935 1.397 1.0937 1.0931 1.5055 1.8207 1.82 1.401 1.3988 1.3937 1.0926 1.3948 1.0926 1.3965 1.0925 1.395 1.0926 1.0928 1.401 1.3988 1.3937 1.0926 1.3948 1.0925 1.3964 1.0925 1.395 1.0926 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.0211 117.193 88.0105 107.4832 113.3192 112.9189 90.7309 128.108 137.9744 118.0608 117.1075 87.8139 107.2407 113.1941 112.4686 92.7844 124.2138 124.0407 124.4927 118.1769 117.2988 124.6313 117.4932 117.8724 120.9816 120.1188 118.8795 121.3713 117.0045 121.6223 120.3733 119.6302 119.9944 120.1135 119.9417 119.9443 119.2711 120.3197 120.4067 120.4398 102.646 102.6193 110.9396 111.0736 108.1686 122.4047 117.9473 119.648 120.0671 119.9055 120.024 120.1996 119.002 120.7969 120.0586 119.8435 120.0972 119.9594 119.906 120.1343 120.0659 119.9407 119.9929 122.4108 117.93 119.659 120.0523 119.9249 120.0187 120.1959 119.0418 120.7608 120.0648 119.8395 120.0948 119.9555 119.9052 120.1388 120.0706 119.9269 120.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 121.3556 -41.2291 -108.7657 88.6496 6.0838 -156.5009 -6.2202 -141.52 -124.9093 99.7909 112.5808 -22.719 -121.3285 108.1156 -6.0962 38.0756 -92.4803 153.3078 -10.2383 167.6569 -163.6848 14.2104 6.1878 141.6034 125.9095 -98.6748 -112.3452 23.0704 60.8935 -175.2806 -63.0887 -61.1274 62.6986 174.8905 20.481 -160.1747 -161.4712 17.8732 -179.4556 2.1937 1.2023 -177.1483 179.115 -1.3728 -1.4952 178.0169 -0.1588 -179.635 178.212 -1.2643 0.7395 -179.5083 -178.7501 1.0021 -0.6311 179.9496 178.8433 -0.576 0.3459 179.7647 -179.4063 0.0125 38.398 -141.6777 168.3242 -11.7515 -69.6181 110.3062 -37.5318 142.6069 -167.5219 12.6169 70.5027 -109.3585 179.5343 -1.1358 -0.3887 178.9412 -179.5233 0.9222 0.4032 -179.1513 0.1015 179.8051 -179.2277 0.476 -0.1299 -179.9175 179.4166 -0.3711 0.174 179.9061 -179.5289 0.2032 -0.1599 -179.8919 179.6273 -0.1047 -179.4306 1.3097 0.4283 -178.8314 179.401 -1.0458 -0.4642 179.089 -0.0952 -179.7548 179.1638 -0.4958 0.1664 179.9144 -179.3791 0.3689 -0.2049 -179.8869 179.4538 -0.2282 0.1695 179.8512 -179.5779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338540345 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.000000 1.508727 0.000000 2.152533 1.517249 0.000000 1.107967 2.239889 2.992369 0.000000 1.109999 2.245363 2.894979 1.788593 0.000000 2.998679 2.259490 1.108248 3.598242 3.892567 0.000000 2.889848 2.252979 1.110587 3.884358 3.313922 1.786820 0.000000 1.487140 2.081577 1.484576 2.178540 2.174645 2.174877 2.167089 0.000000 2.595971 1.381318 2.701148 2.941066 3.225122 3.108642 3.356779 3.410127 0.000000 3.036237 2.344332 3.810383 3.029781 3.484380 4.259028 4.507382 4.196207 1.266189 0.000000 3.932700 2.489570 3.246987 4.339361 4.607179 3.271903 3.696485 4.378854 1.521057 2.384676 0.000000 4.497180 2.998442 3.148190 5.128656 5.133526 3.025256 3.238007 4.552244 2.588922 3.668062 1.403568 0.000000 5.038014 3.718313 4.565423 5.223312 5.726687 4.454273 5.083481 5.603367 2.501654 2.782042 1.402481 2.403652 0.000000 5.874403 4.380846 4.398966 6.462280 6.529299 4.066345 4.394804 5.839101 3.861202 4.807244 2.436645 1.396158 2.778588 0.000000 4.131647 2.734502 2.514734 4.940309 4.676947 2.549795 2.307719 3.973563 2.829444 4.034472 2.167295 1.091663 3.400213 2.148276 0.000000 6.297155 4.901855 5.503601 6.535242 7.005175 5.217508 5.890523 6.690407 3.803030 4.169202 2.437716 2.784513 1.393358 2.409546 3.875604 0.000000 5.074350 3.966798 5.045706 5.057491 5.726960 5.024912 5.691359 5.857877 2.632539 2.400228 2.134709 3.381169 1.092408 3.870487 4.287253 2.174005 0.000000 6.657366 5.175965 5.440857 7.075374 7.356026 5.060592 5.611407 6.796478 4.343494 5.016455 2.824346 2.422204 2.417942 1.395653 3.402644 1.396962 3.417886 0.000000 6.501714 5.048425 4.792334 7.186786 7.115756 4.413282 4.574283 6.273234 4.743660 5.773779 3.422192 2.157490 3.871952 1.093483 2.464868 3.403241 4.963659 2.160932 0.000000 7.174772 5.843043 6.520780 7.303305 7.885001 6.209940 6.959872 7.643033 4.659905 4.807317 3.424365 3.878210 2.158352 3.402968 4.969249 1.093722 2.510303 2.161763 4.310016 0.000000 7.730691 6.248050 6.422620 8.150038 8.433127 5.970276 6.531254 7.804929 5.436422 6.081985 3.917464 3.413898 3.410756 2.164055 4.303283 2.166138 4.327505 1.093122 2.494244 2.496218 0.000000 2.788389 3.614082 2.784435 3.404946 2.919114 3.392201 2.906410 1.664136 4.985643 5.736350 5.925204 5.903575 7.207817 7.137007 5.133987 8.248415 7.499531 8.222957 7.396884 9.234840 9.190362 0.000000 3.518742 4.225603 3.502395 4.331977 3.212128 4.301247 3.175904 2.753217 5.572665 6.317346 6.485725 6.329721 7.841957 7.551874 5.424867 8.859217 8.187880 8.737844 7.707018 9.888389 9.689523 1.505638 0.000000 4.174091 4.614421 3.333805 4.703521 4.585980 3.393835 3.358359 2.722260 5.919354 6.851559 6.523474 6.236302 7.771701 7.251631 5.445149 8.607579 8.212203 8.380933 7.330625 9.599877 9.230894 1.820777 2.746394 0.000000 4.523432 4.815696 3.550747 4.838208 5.200468 3.200604 3.863622 3.099404 5.964169 6.891974 6.428346 6.190579 7.532749 7.089329 5.572684 8.285838 7.960290 8.090377 7.210091 9.209986 8.890684 2.830591 4.036725 1.400929 0.000000 5.340078 5.697683 4.342110 5.978546 5.592781 4.415926 4.043399 3.927220 7.013087 8.007128 7.509116 7.023900 8.806671 7.936172 6.118673 9.550869 9.338526 9.163971 7.839598 10.579315 9.945289 2.767763 3.033638 1.398963 2.420281 0.000000 5.874461 6.017942 4.671757 6.182048 6.571988 4.119492 4.861743 4.445323 7.086100 8.072198 7.344017 6.945608 8.382673 7.642889 6.346726 8.967590 8.891627 8.631708 7.619931 9.865779 9.311935 4.121072 5.159159 2.421240 1.393792 2.791184 0.000000 4.002980 4.316757 3.275742 4.125349 4.825494 2.856359 3.888570 2.752018 5.353484 6.183789 5.882208 5.849737 6.884227 6.792605 5.389308 7.699128 7.211017 7.661474 7.066558 8.565393 8.501647 2.980437 4.388892 2.163803 1.092616 3.410833 2.158855 0.000000 6.524941 6.745296 5.299226 7.110497 6.887689 5.121833 5.007264 5.058372 7.989634 9.043440 8.307000 7.698321 9.544083 8.434910 6.832118 10.148188 10.144280 9.645561 8.218807 11.154958 10.323860 4.079709 4.420884 2.421921 2.793384 1.394742 2.418262 3.885928 0.000000 5.497847 5.918126 4.665969 6.230766 5.537966 4.957896 4.193725 4.222584 7.263648 8.225016 7.830228 7.331777 9.183335 8.291417 6.352096 9.967704 9.710809 9.571864 8.172242 11.023032 10.373307 2.858279 2.558765 2.152654 3.405185 1.092549 3.883614 4.305637 2.167499 0.000000 6.750722 6.883433 5.438104 7.196947 7.307220 4.997510 5.359352 5.268401 8.022441 9.072878 8.233832 7.663855 9.352262 8.299725 6.936426 9.879741 9.942390 9.398223 8.116292 10.824320 10.025634 4.615257 5.314702 2.795368 2.417131 2.415651 1.396428 3.407612 1.395116 3.411182 0.000000 6.408865 6.471718 5.214654 6.588802 7.216262 4.492442 5.539669 5.067805 7.402771 8.352022 7.559284 7.209388 8.460134 7.795595 6.750040 8.962777 8.946185 8.656480 7.802278 9.785554 9.276931 4.987114 6.137448 3.410600 2.156705 3.883699 1.092531 2.484099 3.408878 4.976099 2.161978 0.000000 7.446630 7.644589 6.192994 8.087846 7.723055 6.058572 5.766687 6.005817 8.893579 9.970028 9.166782 8.464398 10.426611 9.137800 7.548747 10.981531 11.070948 10.392364 8.821211 12.004243 11.023663 4.925546 5.005068 3.411167 3.886015 2.158375 3.409383 4.978538 1.092638 2.498375 2.161185 4.312367 0.000000 7.798864 7.862857 6.405786 8.224419 8.384186 5.871953 6.307780 6.321087 8.947843 10.019326 9.050055 8.410289 10.113534 8.916092 7.718485 10.537551 10.740957 9.981698 8.652080 11.453258 10.522926 5.707958 6.371065 3.888169 3.406847 3.406200 2.160515 4.308927 2.159822 4.315734 1.092802 2.489976 2.489931 0.000000 3.315653 4.597367 4.169003 3.394436 3.329632 4.705279 4.569392 2.718516 5.842332 6.287613 7.010309 7.268776 8.153429 8.553169 6.645920 9.315163 8.229151 9.498808 8.942465 10.212522 10.506651 1.820015 2.748092 2.949366 3.588560 3.900810 4.843607 3.480765 5.080189 4.019961 5.469921 5.563082 5.926373 6.516590 0.000000 3.532218 4.804935 4.529629 3.192868 3.829228 4.857916 5.197671 3.101108 5.879027 6.193745 7.051110 7.478045 8.032673 8.727669 7.025260 9.204459 7.993121 9.521659 9.218458 10.011448 10.524656 2.830319 4.039547 3.581547 3.692367 4.734631 4.890955 3.237456 5.719065 5.098027 5.783548 5.364309 6.665571 6.764581 1.400900 0.000000 4.315030 5.666988 5.324502 4.414005 4.000726 5.971537 5.561684 3.917869 6.903161 7.254893 8.141421 8.394656 9.308461 9.706653 7.711759 10.505884 9.350603 10.690991 10.066961 11.411604 11.710818 2.766227 3.032979 3.908213 4.750848 4.505482 5.893911 4.797446 5.699127 4.340187 6.299593 6.682960 6.373239 7.312985 1.398891 2.420471 0.000000 4.644026 5.997747 5.877216 4.103917 4.810873 6.203686 6.564461 4.444009 6.963055 7.092187 8.207891 8.748456 9.093766 10.005854 8.349870 10.305609 8.931407 10.726277 10.545111 11.047155 11.737400 4.120367 5.161233 4.839716 4.897115 5.878189 5.960691 4.435704 6.789847 6.192199 6.824614 6.339889 7.682923 7.737919 2.420851 1.393732 2.791026 0.000000 3.269864 4.322511 4.022416 2.851158 3.870275 4.158224 4.838637 2.762053 5.304278 5.676118 6.362237 6.807021 7.272092 7.994947 6.451042 8.391076 7.250554 8.719345 8.515591 9.169121 9.697669 2.981584 4.393398 3.467389 3.224996 4.777044 4.415808 2.504438 5.649695 5.316650 5.500120 4.738745 6.677751 6.451675 2.164335 1.092601 3.411289 2.158488 0.000000 5.265287 6.709281 6.510598 5.112742 4.950290 7.110189 6.857618 5.049152 7.847798 8.036323 9.162242 9.544622 10.238633 10.870996 8.936177 11.483282 10.164714 11.777075 11.295119 12.330504 12.812184 4.078409 4.420602 5.087231 5.737799 5.696480 6.807875 5.675435 6.773881 5.586606 7.267400 7.488365 7.431667 8.221770 2.421859 2.793718 1.394798 2.418277 3.886247 0.000000 4.641928 5.885156 5.475651 4.960638 4.159847 6.212952 5.497800 4.211064 7.163310 7.584447 8.354498 8.487231 9.596554 9.788038 7.708837 10.763986 9.712670 10.856210 10.068730 11.715632 11.862650 2.856651 2.556147 4.031777 5.116577 4.348608 6.212876 5.335548 5.598993 3.924170 6.417093 7.111586 6.134190 7.428035 2.152748 3.405389 1.092517 3.883423 4.306252 2.167383 0.000000 5.403728 6.851832 6.744060 4.982402 5.298945 7.208697 7.287249 5.262308 7.874721 7.964128 9.192264 9.702398 10.142256 11.005976 9.218525 11.392665 9.975146 11.793422 11.511243 12.163988 12.824627 4.614116 5.315537 5.472015 5.797964 6.289789 6.835737 5.525588 7.257891 6.399072 7.499379 7.336613 8.025689 8.412634 2.795011 2.417222 2.415490 1.396417 3.407458 1.395046 3.410935 0.000000 5.188810 6.456046 6.417418 4.473149 5.489637 6.619532 7.216123 5.069024 7.279461 7.317953 8.483859 9.116011 9.236814 10.325542 8.827992 10.427931 8.996109 10.932876 10.920481 11.090256 11.924291 4.986710 6.140073 5.556517 5.366706 6.663900 6.334416 4.756625 7.465044 7.088691 7.319175 6.537151 8.398565 8.166426 3.410259 2.156585 3.883528 1.092520 2.483472 3.408804 4.975895 2.161881 0.000000 6.156523 7.602769 7.427471 6.049239 5.706665 8.082674 7.686290 5.994510 8.738355 8.889856 10.076425 10.443430 11.170800 11.781909 9.797784 12.429657 11.087450 12.715582 12.184066 13.285033 13.756046 4.924062 5.003800 5.936475 6.687957 6.374793 7.706692 6.705662 7.437478 6.124656 8.041852 8.428055 7.983471 8.968310 3.411104 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7.230612 8.193156 7.796755 7.284200 9.163968 8.250813 6.283768 9.951518 9.696197 9.546837 8.122513 11.014913 10.351170 2.857484 2.554075 2.152293 3.405136 1.092561 3.883680 4.305558 2.167887 0.000000 6.752079 6.871842 5.420153 7.212775 7.302025 4.983273 5.322873 5.267464 8.026618 9.090287 8.238232 7.630860 9.390437 8.275381 6.859846 9.921816 9.997646 9.412869 8.063003 10.886826 10.043503 4.614953 5.313723 2.795114 2.417115 2.415588 1.396536 3.407578 1.395023 3.411320 0.000000 6.424291 6.480670 5.212152 6.617296 7.225932 4.491457 5.522312 5.074130 7.442709 8.410769 7.604302 7.209169 8.549210 7.806609 6.698516 9.057537 9.057108 8.716196 7.778356 9.906407 9.340294 4.987038 6.138444 3.410565 2.156710 3.883756 1.092528 2.484072 3.408880 4.976166 2.161982 0.000000 7.436078 7.617304 6.165247 8.092105 7.704807 6.037263 5.718566 5.999316 8.868096 9.951807 9.138039 8.407443 10.421637 9.086623 7.458925 10.978769 11.078270 10.369587 8.748423 12.016301 11.003309 4.925392 5.002351 3.411076 3.886139 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6.778628 1.401033 0.000000 4.338435 5.685729 5.332631 4.436411 4.033473 5.972389 5.569380 3.926075 6.927218 7.284348 8.164264 8.406678 9.341136 9.721109 7.712355 10.538912 9.387340 10.715854 10.074137 11.450472 11.736230 2.766601 3.035124 3.898332 4.731857 4.502015 5.874392 4.774242 5.692345 4.344928 6.285517 6.659884 6.370374 7.298319 1.398825 2.420573 0.000000 4.664398 6.011313 5.876200 4.129025 4.840576 6.194050 6.562724 4.444397 6.999724 7.147817 8.241508 8.757750 9.149248 10.018076 8.337786 10.359067 9.002125 10.759877 10.542087 11.113798 11.771022 4.120135 5.160245 4.842731 4.889433 5.892142 5.957871 4.414117 6.805279 6.210917 6.832750 6.331019 7.703763 7.747282 2.420957 1.393708 2.791210 0.000000 3.270370 4.317208 4.010008 2.856827 3.874844 4.142129 4.826165 2.751916 5.324801 5.713018 6.383065 6.802296 7.317724 7.996194 6.420974 8.436250 7.311110 8.744444 8.501415 9.228121 9.723841 2.980606 4.389894 3.482797 3.239165 4.799192 4.436848 2.505235 5.676988 5.336745 5.526974 4.757301 6.707147 6.480336 2.164235 1.092587 3.411210 2.158652 0.000000 5.293740 6.732711 6.519162 5.141438 4.991001 7.109338 6.865919 5.057257 7.881616 8.080425 9.193213 9.561204 10.281818 10.889152 8.939749 11.525538 10.215044 11.807942 11.303757 12.380300 12.843047 4.078611 4.422477 5.077651 5.716033 5.695179 6.785269 5.646857 6.768844 5.594889 7.252613 7.460051 7.431867 8.206066 2.421734 2.793677 1.394798 2.418353 3.886184 0.000000 4.663968 5.904670 5.487051 4.979963 4.189858 6.217917 5.509452 4.221470 7.181353 7.602905 8.372348 8.499959 9.619796 9.803048 7.714805 10.788569 9.736056 10.877154 10.079985 11.743426 11.884423 2.857342 2.560425 4.017295 5.095265 4.336466 6.188555 5.313877 5.582357 3.920049 6.394842 7.084920 6.120101 7.404506 2.152692 3.405494 1.092522 3.883610 4.306111 2.167447 0.000000 5.430886 6.872976 6.748663 5.012319 5.338120 7.203346 7.291309 5.267186 7.914121 8.020032 9.228048 9.717696 10.195771 11.023086 9.216246 11.444243 10.040934 11.828270 11.515175 12.226544 12.859254 4.614035 5.315949 5.467905 5.780907 6.296290 6.820348 5.497609 7.262985 6.413664 7.494589 7.314340 8.036892 8.407891 2.794928 2.417137 2.415521 1.396450 3.407513 1.395031 3.410993 0.000000 5.206572 6.467210 6.413627 4.496534 5.516457 6.606875 7.211740 5.067125 7.319369 7.381488 8.520612 9.124236 9.299959 10.336867 8.812066 10.488478 9.078809 10.969353 10.914031 11.166993 11.960709 4.986461 6.138516 5.563107 5.363856 6.682128 6.338187 4.738154 7.486834 7.110424 7.334779 6.534828 8.426151 8.184234 3.410450 2.156684 3.883710 1.092520 2.483933 3.408833 4.976079 2.161872 0.000000 6.187550 7.630074 7.439009 6.079460 5.750922 8.084114 7.698033 6.004570 8.773699 8.934182 10.108775 10.463749 11.213076 11.803183 9.807598 12.471037 11.135293 12.747371 12.197203 13.332702 13.787695 4.924460 5.006746 5.923531 6.662266 6.368737 7.677896 6.674755 7.425906 6.129494 8.019736 8.393093 7.976927 8.944254 3.411006 3.886288 2.158448 3.409457 4.978772 1.092621 2.498339 2.161148 4.312258 0.000000 6.397716 7.851705 7.797081 5.885462 6.284277 8.232553 8.368384 6.319731 8.827506 8.838368 10.166976 10.719563 11.073734 12.024613 10.255715 12.338446 10.850807 12.782633 12.546711 13.078804 13.816287 5.706751 6.372418 6.514592 6.761889 7.309586 7.733397 6.449171 8.217100 7.424534 8.407512 8.161189 8.962968 9.272718 3.887742 3.406699 3.406182 2.160325 4.308576 2.159847 4.315679 1.092814 2.489477 2.490067 0.000000 0.2872994 0.1094431 0.0885790 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= 482 480 480 482 482 MxSgAt= 45 MxSgA2= 45. 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. 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= 482 482 482 482 482 MxSgAt= 45 MxSgA2= 45. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -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 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25 C 13 -0.1822 0.214 0.9597 -0.4166 0.8673 -0.2725 0.8906 0.4494 0.0689 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 C 13 0.4979 0.8389 0.2196 0.43 -0.4588 0.7776 0.7531 -0.2928 -0.5891 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 C 13 0.7593 -0.642 -0.1066 -0.1028 -0.2801 0.9544 0.6426 0.7137 0.2787 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 H 1 0.2644 0.0766 0.9614 0.8737 0.403 -0.2724 -0.4083 0.912 0.0396 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 C 13 0.2 -0.6356 0.7457 0.5891 0.6861 0.4269 0.7829 -0.3539 -0.5116 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 30 H 1 -0.2772 -0.4735 0.836 0.8561 -0.5167 -0.0088 0.4361 0.7133 0.5486 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 31 C 13 -0.6542 0.6605 -0.3685 -0.568 -0.1074 0.816 0.4994 0.7431 0.4454 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 32 H 1 -0.5096 0.2808 0.8133 0.7975 0.5089 0.324 -0.3229 0.8137 -0.4833 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 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0.000285238 0.000091610 -0.000031199 -0.000024964 -0.000059575 0.000021152 -0.000069484 -0.000050561 0.000028307 0.000016895 0.000037116 -0.000001157 -0.000019658 -0.000061132 0.000012929 -0.000051389 0.000026862 -0.000003928 -0.000019731 0.000006466 -0.000002287 0.000006626 0.000011079 -0.000016026 0.000004192 0.000066081 -0.000031121 0.000060824 0.000011859 0.000000326 0.000002312 0.000007181 0.000000007 0.000005205 0.000008070 -0.000002112 0.000001640 0.000029207 0.000146515 -0.000149414 -0.000059762 0.000022728 -0.000131529 -0.000034939 -0.000005427 0.000199054 -0.000019277 0.000004287 -0.000078401 -0.000007635 -0.000033137 -0.000044447 0.000030874 -0.000029101 0.000000217 -0.000000032 -0.000031074 0.000015319 -0.000020838 0.000037459 -0.000006782 0.000010372 -0.000020150 0.000009070 0.000008431 -0.000006465 0.000046884 -0.000001654 0.000011927 0.000003373 0.000002220 0.000011643 -0.000002582 0.000001532 0.000004494 0.000000941 -0.000051079 -0.000195303 0.000264514 -0.000013498 0.000002828 -0.000071554 -0.000022206 0.000022630 -0.000041544 -0.000048698 0.000087779 -0.000039728 0.000007501 0.000007262 -0.000001950 -0.000017468 -0.000003827 -0.000056470 0.000008584 0.000032094 0.000003359 0.000026739 -0.000024673 0.000059496 -0.000000855 -0.000010205 0.000000394 -0.000007173 -0.000001881 -0.000004325 -0.000012277 0.000005235 -0.000002649 0.000313509 0.000069340 (Enter /opt/share/sw/Gaussian/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -1395.24399460790 -1395.24399567552 -0.000001067622 -1395.24399576293 -0.000000087407 -1395.24399576703 -0.000000004101 -1395.24399576744 -0.000000000409 -1395.24399576749 -0.000000000052 -1395.24399577 6 -0.0000 1.382931734215e+03 -7.876956770089e+03 2.801188162911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. -0.0000 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 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 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-5.66451851e+00 -4.71595505e+00 -1.21012330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.3978 -11.9868 -3.0758 18.9852 -204.2011 -183.8645 -171.5331 -42.9605 6.8506 2.3177 -17.6682 2.6684 14.9998 -42.9605 6.8506 2.3177 -155.2596 -1224.5903 -303.9683 -141.4433 -466.2318 -55.9884 -0.4734 -388.3467 -64.1696 -2.5900 -8194.1378 -12751.5810 -2055.7591 -2645.1069 905.2426 -2127.2176 -206.8597 923.3615 -290.5950 -3569.7861 -1480.0862 -2420.0393 -58.5643 244.5419 -629.0491 0 -1395.2439958 0. 0. 0. 8.57E-9 1.616E-6 -13.1359077,1.9838971,11.1520106,-31.9400933,5.0932637,1.7231635 C01 [X(C22H19N1O2P1)] -5.9807064 -0.345847 -0.1615848 -0.000000905 -0.000001087 -0.000000453 -0.000000195 -0.000001427 -0.000000375 0.000000030 -0.000000846 0.000000125 -0.000001257 -0.000000980 -0.000000341 -0.000001174 -0.000001365 -0.000000379 0.000001019 -0.000000283 -0.000000001 0.000000835 -0.000000582 -0.000000079 -0.000000346 -0.000000172 -0.000000104 0.000000699 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AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.3453,1.302,.3115;1.8789,2.7124,.3456;.5376,3.2289,.8287;1.3793,.7744,-.6622;1.7196,.5992,1.0848;.0196,3.9907,.2126;.4749,3.5627,1.8863;.0033,1.8572,.634;3.0076,3.2115,-.2733;3.8916,2.4996,-.8354;3.1882,4.721,-.329;2.5461,5.6331,.523;4.0695,5.2325,-1.2926;2.7595,7.0071,.3969;1.8889,5.2724,1.3163;4.2817,6.603,-1.4268;4.5868,4.5081,-1.926;3.623,7.5002,-.5825;2.2524,7.6976,1.0764;4.9682,6.9769,-2.1917;3.7888,8.5761,-.681;-1.0896,1.1291,1.6566;-.7391,.8876,3.1007;-2.5495,2.2076,1.5129;-2.9425,2.7811,.2966;-3.2945,2.46,2.6696;-4.0747,3.5919,.2404;-2.3538,2.6009,-.606;-4.4275,3.2715,2.6114;-2.9706,2.0186,3.6152;-4.8184,3.8359,1.397;-4.376,4.0399,-.7094;-5.0051,3.4665,3.5181;-5.705,4.4732,1.3511;-1.4535,-.4355,.8009;-1.5562,-.5224,-.5936;-1.6368,-1.5818,1.5813;-1.8486,-1.7442,-1.1971;-1.395,.3662,-1.2085;-1.9301,-2.8034,.9755;-1.5396,-1.5055,2.6668;-2.0377,-2.8842,-.4131;-1.924,-1.8089,-2.2851;-2.071,-3.6961,1.5895;-2.2651,-3.8415,-.8887; Gaussian 16 GINC-C-3PO STEFANO 3aO- ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.3453,1.302,.3115;1.8789,2.7124,.3456;.5376,3.2289,.8287;1.3793,.7744,-.6622;1.7196,.5992,1.0848;.0196,3.9907,.2126;.4749,3.5627,1.8863;.0033,1.8572,.634;3.0076,3.2115,-.2733;3.8916,2.4996,-.8354;3.1882,4.721,-.329;2.5461,5.6331,.523;4.0695,5.2325,-1.2926;2.7595,7.0071,.3969;1.8889,5.2724,1.3163;4.2817,6.603,-1.4268;4.5868,4.5081,-1.926;3.623,7.5002,-.5825;2.2524,7.6976,1.0764;4.9682,6.9769,-2.1917;3.7888,8.5761,-.681;-1.0896,1.1291,1.6566;-.7391,.8876,3.1007;-2.5495,2.2076,1.5129;-2.9425,2.7811,.2966;-3.2945,2.46,2.6696;-4.0747,3.5919,.2404;-2.3538,2.6009,-.606;-4.4275,3.2715,2.6114;-2.9706,2.0186,3.6152;-4.8184,3.8359,1.397;-4.376,4.0399,-.7094;-5.0051,3.4665,3.5181;-5.705,4.4732,1.3511;-1.4535,-.4355,.8009;-1.5562,-.5224,-.5936;-1.6368,-1.5818,1.5813;-1.8486,-1.7442,-1.1971;-1.395,.3662,-1.2085;-1.9301,-2.8034,.9755;-1.5396,-1.5055,2.6668;-2.0377,-2.8842,-.4131;-1.924,-1.8089,-2.2851;-2.071,-3.6961,1.5895;-2.2651,-3.8415,-.8887; 3aO- Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3aO-180_wB97XD_def2svp_SMD-DCM_ener_opt_freq2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.5083 1.1079 1.11 1.4877 1.5164 1.3806 1.1083 1.1108 1.4849 1.6644 1.2665 1.5212 1.4037 1.4025 1.3961 1.0915 1.3933 1.0925 1.3957 1.0935 1.397 1.0937 1.0931 1.5055 1.8207 1.82 1.401 1.3988 1.3937 1.0926 1.3948 1.0926 1.3965 1.0925 1.395 1.0926 1.0928 1.401 1.3988 1.3937 1.0926 1.3948 1.0925 1.3964 1.0925 1.395 1.0926 1.0928 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|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.0211 117.193 88.0105 107.4832 113.3192 112.9189 90.7309 128.108 137.9744 118.0608 117.1075 87.8139 107.2407 113.1941 112.4686 92.7844 124.2138 124.0407 124.4927 118.1769 117.2988 124.6313 117.4932 117.8724 120.9816 120.1188 118.8795 121.3713 117.0045 121.6223 120.3733 119.6302 119.9944 120.1135 119.9417 119.9443 119.2711 120.3197 120.4067 120.4398 102.646 102.6193 110.9396 111.0736 108.1686 122.4047 117.9473 119.648 120.0671 119.9055 120.024 120.1996 119.002 120.7969 120.0586 119.8435 120.0972 119.9594 119.906 120.1343 120.0659 119.9407 119.9929 122.4108 117.93 119.659 120.0523 119.9249 120.0187 120.1959 119.0418 120.7608 120.0648 119.8395 120.0948 119.9555 119.9052 120.1388 120.0706 119.9269 120.0017 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|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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 121.3556 -41.2291 -108.7657 88.6496 6.0838 -156.5009 -6.2202 -141.52 -124.9093 99.7909 112.5808 -22.719 -121.3285 108.1156 -6.0962 38.0756 -92.4803 153.3078 -10.2383 167.6569 -163.6848 14.2104 6.1878 141.6034 125.9095 -98.6748 -112.3452 23.0704 60.8935 -175.2806 -63.0887 -61.1274 62.6986 174.8905 20.481 -160.1747 -161.4712 17.8732 -179.4556 2.1937 1.2023 -177.1483 179.115 -1.3728 -1.4952 178.0169 -0.1588 -179.635 178.212 -1.2643 0.7395 -179.5083 -178.7501 1.0021 -0.6311 179.9496 178.8433 -0.576 0.3459 179.7647 -179.4063 0.0125 38.398 -141.6777 168.3242 -11.7515 -69.6181 110.3062 -37.5318 142.6069 -167.5219 12.6169 70.5027 -109.3585 179.5343 -1.1358 -0.3887 178.9412 -179.5233 0.9222 0.4032 -179.1513 0.1015 179.8051 -179.2277 0.476 -0.1299 -179.9175 179.4166 -0.3711 0.174 179.9061 -179.5289 0.2032 -0.1599 -179.8919 179.6273 -0.1047 -179.4306 1.3097 0.4283 -178.8314 179.401 -1.0458 -0.4642 179.089 -0.0952 -179.7548 179.1638 -0.4958 0.1664 179.9144 -179.3791 0.3689 -0.2049 -179.8869 179.4538 -0.2282 0.1695 179.8512 -179.5779 0.1038 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|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|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|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. 0.00069 0.00196 0.00249 0.00390 0.00569 0.00713 0.01016 0.01175 0.01305 0.01675 0.01794 0.01811 0.01860 0.01863 0.01866 0.01955 0.02155 0.02171 0.02373 0.02510 0.02519 0.02535 0.02579 0.02636 0.02648 0.02663 0.02751 0.02788 0.02852 0.02937 0.02985 0.03023 0.03029 0.03076 0.03087 0.03151 0.04915 0.05344 0.05577 0.05661 0.06230 0.06530 0.06711 0.07674 0.07809 0.08021 0.08569 0.08862 0.09116 0.10605 0.10700 0.10733 0.10953 0.10958 0.11062 0.11389 0.11497 0.11888 0.12073 0.12099 0.12150 0.12168 0.12307 0.12430 0.12467 0.16256 0.16732 0.17490 0.18012 0.18346 0.18440 0.19117 0.19301 0.19329 0.19392 0.19420 0.19472 0.19512 0.20704 0.22056 0.23947 0.24061 0.24508 0.24668 0.28673 0.28716 0.28789 0.29594 0.30155 0.31055 0.31234 0.31700 0.32390 0.33866 0.34349 0.34917 0.36022 0.36125 0.36312 0.36324 0.36328 0.36336 0.36344 0.36473 0.36493 0.36526 0.36554 0.36624 0.36625 0.36668 0.38231 0.42594 0.42656 0.42749 0.43090 0.43160 0.43643 0.48370 0.48782 0.48795 0.48905 0.49003 0.49065 0.50628 0.52282 0.52522 0.52563 0.59339 0.68186 Angle between quadratic step and forces= 71.62 degrees. 1 2 0.00007786 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.85033 2.09371 2.09763 2.81139 2.86556 2.60897 2.09437 2.09904 2.80604 3.14528 2.39343 2.87474 2.65253 2.65035 2.63833 2.06262 2.63299 2.06451 2.63742 2.06639 2.63992 2.06686 2.06571 2.84507 3.44066 3.43932 2.64751 2.64340 2.63368 2.06472 2.63584 2.06464 2.63907 2.06458 2.63621 2.06477 2.06510 2.64757 2.64340 2.63373 2.06469 2.63579 2.06457 2.63891 2.06456 2.63623 2.06475 2.06512 2.04240 2.04540 1.53607 1.87593 1.97779 1.97081 1.58355 2.23591 2.40811 2.06055 2.04391 1.53264 1.87170 1.97561 1.96295 1.61939 2.16794 2.16492 2.17281 2.06258 2.04725 2.17523 2.05064 2.05726 2.11153 2.09647 2.07484 2.11833 2.04211 2.12271 2.10091 2.08794 2.09430 2.09638 2.09338 2.09342 2.08167 2.09997 2.10149 2.10207 1.79151 1.79104 1.93626 1.93860 1.88790 2.13636 2.05857 2.08825 2.09557 2.09275 2.09481 2.09788 2.07698 2.10830 2.09542 2.09166 2.09609 2.09369 2.09275 2.09674 2.09555 2.09336 2.09427 2.13647 2.05827 2.08844 2.09531 2.09308 2.09472 2.09781 2.07767 2.10767 2.09553 2.09159 2.09605 2.09362 2.09274 2.09682 2.09563 2.09312 2.09442 2.11805 -0.71958 -1.89832 1.54723 0.10618 -2.73146 -0.10856 -2.46999 -2.18008 1.74168 1.96491 -0.39652 -2.11758 1.88697 -0.10640 0.66454 -1.61409 2.67573 -0.17869 2.92616 -2.85684 0.24802 0.10800 2.47145 2.19754 -1.72220 -1.96079 0.40265 1.06279 -3.05922 -1.10111 -1.06687 1.09430 3.05241 0.35746 -2.79558 -2.81820 0.31195 -3.13209 0.03829 0.02098 -3.09182 3.12615 -0.02396 -0.02610 3.10698 -0.00277 -3.13522 3.11039 -0.02207 0.01291 -3.13301 -3.11978 0.01749 -0.01101 3.14071 3.12140 -0.01005 0.00604 3.13749 -3.13123 0.00022 0.67017 -2.47274 2.93781 -0.20510 -1.21507 1.92521 -0.65505 2.48896 -2.92381 0.22021 1.23051 -1.90867 3.13346 -0.01982 -0.00678 3.12311 -3.13327 0.01610 0.00704 -3.12678 0.00177 3.13819 -3.12811 0.00831 -0.00227 -3.14015 3.13141 -0.00648 0.00304 3.13995 -3.13337 0.00355 -0.00279 -3.13971 3.13509 -0.00183 -3.13166 0.02286 0.00748 -3.12120 3.13114 -0.01825 -0.00810 3.12569 -0.00166 -3.13731 3.12700 -0.00865 0.00290 3.14010 -3.13076 0.00644 -0.00358 -3.13962 3.13206 -0.00398 0.00296 3.13900 -3.13423 0.00181 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 -0.00000 -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 0.00000 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 -0.00000 -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 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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 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -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 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00005 0.00006 0.00005 0.00005 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -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 2.85033 2.09371 2.09763 2.81139 2.86556 2.60897 2.09437 2.09904 2.80604 3.14528 2.39343 2.87474 2.65253 2.65035 2.63833 2.06262 2.63299 2.06450 2.63741 2.06639 2.63991 2.06686 2.06571 2.84507 3.44066 3.43932 2.64751 2.64340 2.63368 2.06472 2.63584 2.06464 2.63907 2.06458 2.63621 2.06477 2.06510 2.64757 2.64340 2.63373 2.06469 2.63579 2.06457 2.63891 2.06456 2.63623 2.06475 2.06512 2.04241 2.04540 1.53607 1.87593 1.97779 1.97081 1.58355 2.23591 2.40811 2.06055 2.04392 1.53264 1.87170 1.97561 1.96295 1.61939 2.16793 2.16490 2.17281 2.06257 2.04725 2.17522 2.05065 2.05726 2.11153 2.09647 2.07484 2.11833 2.04212 2.12270 2.10091 2.08794 2.09430 2.09638 2.09338 2.09342 2.08167 2.09997 2.10149 2.10207 1.79151 1.79105 1.93626 1.93860 1.88790 2.13637 2.05857 2.08825 2.09557 2.09275 2.09481 2.09788 2.07698 2.10830 2.09542 2.09166 2.09609 2.09369 2.09275 2.09674 2.09555 2.09336 2.09427 2.13648 2.05826 2.08844 2.09531 2.09308 2.09472 2.09781 2.07767 2.10767 2.09553 2.09159 2.09605 2.09362 2.09274 2.09682 2.09563 2.09312 2.09442 2.11804 -0.71961 -1.89834 1.54720 0.10617 -2.73148 -0.10855 -2.46995 -2.18007 1.74172 1.96492 -0.39648 -2.11757 1.88699 -0.10639 0.66458 -1.61405 2.67576 -0.17867 2.92619 -2.85684 0.24802 0.10798 2.47141 2.19752 -1.72224 -1.96081 0.40261 1.06280 -3.05922 -1.10110 -1.06683 1.09434 3.05246 0.35751 -2.79552 -2.81815 0.31200 -3.13208 0.03829 0.02099 -3.09182 3.12614 -0.02397 -0.02610 3.10697 -0.00277 -3.13522 3.11039 -0.02207 0.01291 -3.13301 -3.11977 0.01749 -0.01102 3.14071 3.12140 -0.01005 0.00604 3.13749 -3.13123 0.00022 0.67018 -2.47273 2.93782 -0.20509 -1.21506 1.92521 -0.65498 2.48903 -2.92374 0.22028 1.23058 -1.90859 3.13346 -0.01982 -0.00679 3.12311 -3.13327 0.01610 0.00704 -3.12678 0.00177 3.13819 -3.12811 0.00831 -0.00227 -3.14015 3.13141 -0.00648 0.00304 3.13995 -3.13337 0.00355 -0.00279 -3.13971 3.13509 -0.00183 -3.13166 0.02286 0.00748 -3.12119 3.13114 -0.01825 -0.00811 3.12569 -0.00166 -3.13731 3.12700 -0.00865 0.00291 3.14010 -3.13075 0.00644 -0.00358 -3.13962 3.13206 -0.00398 0.00296 3.13899 -3.13422 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000310 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.331709e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.5083 1.1079 1.11 1.4877 1.5164 1.3806 1.1083 1.1108 1.4849 1.6644 1.2665 1.5212 1.4037 1.4025 1.3961 1.0915 1.3933 1.0925 1.3957 1.0935 1.397 1.0937 1.0931 1.5055 1.8207 1.82 1.401 1.3988 1.3937 1.0926 1.3948 1.0926 1.3965 1.0925 1.395 1.0926 1.0928 1.401 1.3988 1.3937 1.0926 1.3948 1.0925 1.3964 1.0925 1.395 1.0926 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.0211 117.193 88.0105 107.4832 113.3192 112.9189 90.7309 128.108 137.9744 118.0608 117.1075 87.8139 107.2407 113.1941 112.4686 92.7844 124.2138 124.0407 124.4927 118.1769 117.2988 124.6313 117.4932 117.8724 120.9816 120.1188 118.8795 121.3713 117.0045 121.6223 120.3733 119.6302 119.9944 120.1135 119.9417 119.9443 119.2711 120.3197 120.4067 120.4398 102.646 102.6193 110.9396 111.0736 108.1686 122.4047 117.9473 119.648 120.0671 119.9055 120.024 120.1996 119.002 120.7969 120.0586 119.8435 120.0972 119.9594 119.906 120.1343 120.0659 119.9407 119.9929 122.4108 117.93 119.659 120.0523 119.9249 120.0187 120.1959 119.0418 120.7608 120.0648 119.8395 120.0948 119.9555 119.9052 120.1388 120.0706 119.9269 120.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 121.3556 -41.2291 -108.7657 88.6496 6.0838 -156.5009 -6.2202 -141.52 -124.9093 99.7909 112.5808 -22.719 -121.3285 108.1156 -6.0962 38.0756 -92.4803 153.3078 -10.2383 167.6569 -163.6848 14.2104 6.1878 141.6034 125.9095 -98.6748 -112.3452 23.0704 60.8935 -175.2806 -63.0887 -61.1274 62.6986 174.8905 20.481 -160.1747 -161.4712 17.8732 -179.4556 2.1937 1.2023 -177.1483 179.115 -1.3728 -1.4952 178.0169 -0.1588 -179.635 178.212 -1.2643 0.7395 -179.5083 -178.7501 1.0021 -0.6311 179.9496 178.8433 -0.576 0.3459 179.7647 -179.4063 0.0125 38.398 -141.6777 168.3242 -11.7515 -69.6181 110.3062 -37.5318 142.6069 -167.5219 12.6169 70.5027 -109.3585 179.5343 -1.1358 -0.3887 178.9412 -179.5233 0.9222 0.4032 -179.1513 0.1015 179.8051 -179.2277 0.476 -0.1299 -179.9175 179.4166 -0.3711 0.174 179.9061 -179.5289 0.2032 -0.1599 -179.8919 179.6273 -0.1047 -179.4306 1.3097 0.4283 -178.8314 179.401 -1.0458 -0.4642 179.089 -0.0952 -179.7548 179.1638 -0.4958 0.1664 179.9144 -179.3791 0.3689 -0.2049 -179.8869 179.4538 -0.2282 0.1695 179.8512 -179.5779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 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 -0.0338215475 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.508330 0.000000 2.152406 1.516391 0.000000 1.107941 2.240771 2.992620 0.000000 1.110017 2.244425 2.894489 1.788468 0.000000 2.999376 2.260288 1.108295 3.599764 3.892697 0.000000 2.889374 2.251274 1.110766 3.884239 3.312718 1.786577 0.000000 1.487722 2.081482 1.484893 2.178493 2.175238 2.174749 2.167812 0.000000 2.598354 1.380608 2.704788 2.956761 3.213673 3.125948 3.346928 3.418099 0.000000 3.038587 2.343225 3.814509 3.052577 3.466446 4.279473 4.495727 4.206025 1.266550 0.000000 3.936475 2.490728 3.254616 4.354188 4.598345 3.296497 3.689340 4.390026 1.521247 2.384462 0.000000 4.499496 3.001253 3.147720 5.135543 5.132199 3.029434 3.230365 4.553685 2.590640 3.670784 1.403659 0.000000 5.044136 3.719339 4.581421 5.244983 5.713318 4.495546 5.080884 5.624850 2.500218 2.776586 1.402503 2.403739 0.000000 5.878395 4.384384 4.404380 6.470983 6.528102 4.079245 4.393394 5.845911 3.862284 4.808080 2.436608 1.396147 2.778466 0.000000 4.131467 2.737884 2.497913 4.940241 4.681988 2.520952 2.290702 3.960356 2.832935 4.040892 2.167764 1.091493 3.400485 2.147688 0.000000 6.304328 4.904240 5.521820 6.556041 6.994167 5.260930 5.891671 6.713740 3.802116 4.164126 2.437813 2.784708 1.393320 2.409569 3.875626 0.000000 5.078658 3.964523 5.061767 5.081966 5.706631 5.069620 5.686444 5.881307 2.628026 2.388905 2.133540 3.380548 1.092489 3.870407 4.286678 2.175107 0.000000 6.663640 5.179376 5.454824 7.090604 7.350256 5.092457 5.613298 6.813592 4.343593 5.014150 2.824390 2.422310 2.417855 1.395660 3.402275 1.396983 3.418561 0.000000 6.504747 5.052342 4.792862 7.191391 7.118393 4.412846 4.573074 6.274128 4.745218 5.775906 3.422162 2.157429 3.871837 1.093485 2.464019 3.403242 4.963583 2.160891 0.000000 7.183001 5.845298 6.542265 7.327409 7.871724 6.259962 6.962543 7.671135 4.658565 4.800485 3.424517 3.878418 2.158433 3.402978 4.969285 1.093735 2.512148 2.161752 4.309982 0.000000 7.737486 6.251816 6.437620 8.165389 8.428019 6.002669 6.535116 7.823266 5.436515 6.079365 3.917515 3.413970 3.410697 2.164057 4.302752 2.166172 4.328502 1.093127 2.494167 2.496203 0.000000 2.787151 3.610793 2.782470 3.405571 2.915413 3.391752 2.902202 1.664411 4.984808 5.735912 5.928228 5.898290 7.221678 7.138180 5.114090 8.265698 7.514967 8.234825 7.392623 9.257607 9.204430 0.000000 3.506635 4.216028 3.503358 4.319683 3.192547 4.306524 3.178820 2.752456 5.551819 6.287682 6.471610 6.321211 7.829627 7.549830 5.414533 8.852853 8.169574 8.736152 7.708673 9.882472 9.691109 1.505544 0.000000 4.175336 4.607475 3.322866 4.713861 4.582123 3.386838 3.335092 2.722530 5.922876 6.862060 6.529284 6.219320 7.799576 7.243419 5.397319 8.638708 8.249023 8.396548 7.306817 9.642990 9.249124 1.820719 2.746084 0.000000 4.535790 4.822162 3.548877 4.860434 5.207447 3.200601 3.849202 3.105654 5.992821 6.932916 6.460642 6.189494 7.596275 7.098015 5.530635 8.352574 8.038229 8.133090 7.194903 9.293833 8.935761 2.830510 4.037732 1.401002 0.000000 5.331970 5.677104 4.320310 5.982171 5.578140 4.400393 4.004737 3.922077 6.995897 7.995422 7.491968 6.984967 8.809979 7.905261 6.050503 9.557416 9.350425 9.155951 7.793550 10.597550 9.940197 2.767482 3.031200 1.398825 2.420410 0.000000 5.884306 6.019134 4.663765 6.204716 6.575961 4.113706 4.838186 4.449028 7.111081 8.112446 7.372137 6.934041 8.448065 7.641597 6.288473 9.037410 8.975210 8.672076 7.588620 9.957261 9.355491 4.120839 5.159494 2.421089 1.393683 2.791242 0.000000 4.026489 4.339851 3.288350 4.156336 4.843429 2.869616 3.890817 2.765269 5.406374 6.250455 5.940198 5.871868 6.975428 6.824018 5.369606 7.792362 7.317970 7.728239 7.072819 8.676191 8.569786 2.980552 4.391184 2.164014 1.092604 3.410987 2.158700 0.000000 6.518708 6.724377 5.275550 7.118268 6.874464 5.103711 4.964240 5.053898 7.975315 9.037852 8.291293 7.653076 9.554380 8.397138 6.751080 10.161465 10.167347 9.638067 8.158898 11.183873 10.319224 4.079524 4.418856 2.421806 2.793516 1.394829 2.418364 3.886054 0.000000 5.482229 5.889745 4.640680 6.226140 5.515007 4.940394 4.152609 4.213935 7.230612 8.193156 7.796755 7.284200 9.163968 8.250813 6.283768 9.951518 9.696197 9.546837 8.122513 11.014913 10.351170 2.857484 2.554075 2.152293 3.405136 1.092561 3.883680 4.305558 2.167887 0.000000 6.752079 6.871842 5.420153 7.212775 7.302025 4.983273 5.322873 5.267464 8.026618 9.090287 8.238232 7.630860 9.390437 8.275381 6.859846 9.921816 9.997646 9.412869 8.063003 10.886826 10.043503 4.614953 5.313723 2.795114 2.417115 2.415588 1.396536 3.407578 1.395023 3.411320 0.000000 6.424291 6.480670 5.212152 6.617296 7.225932 4.491457 5.522312 5.074130 7.442709 8.410769 7.604302 7.209169 8.549210 7.806609 6.698516 9.057537 9.057108 8.716196 7.778356 9.906407 9.340294 4.987038 6.138444 3.410565 2.156710 3.883756 1.092528 2.484072 3.408880 4.976166 2.161982 0.000000 7.436078 7.617304 6.165247 8.092105 7.704807 6.037263 5.718566 5.999316 8.868096 9.951807 9.138039 8.407443 10.421637 9.086623 7.458925 10.978769 11.078270 10.369587 8.748423 12.016301 11.003309 4.925392 5.002351 3.411076 3.886139 2.158492 3.409472 4.978657 1.092630 2.499000 2.161101 4.312317 0.000000 7.800228 7.850275 6.386736 8.241377 8.378729 5.856560 6.269438 6.319937 8.952062 10.038387 9.053862 8.373236 10.154131 8.886989 7.635830 10.582319 10.800987 9.995561 8.590217 11.521134 10.540143 5.707658 6.370027 3.887916 3.406772 3.406168 2.160540 4.308806 2.159737 4.315992 1.092803 2.489829 2.489839 0.000000 3.330400 4.606640 4.170427 3.410097 3.349563 4.701772 4.569665 2.721452 5.861380 6.313620 7.029284 7.273367 8.186111 8.561804 6.634478 9.348527 8.268025 9.521466 8.941827 10.253624 10.530266 1.820008 2.747651 2.948555 3.580243 3.907061 4.837853 3.465487 5.085650 4.030404 5.470165 5.554394 5.934862 6.517112 0.000000 3.544977 4.811088 4.525436 3.209928 3.847929 4.847805 5.192664 3.098679 5.905421 6.234597 7.076258 7.481137 8.078207 8.735050 7.006884 9.249206 8.051025 9.549163 9.212166 10.067884 10.552782 2.829971 4.037785 3.588464 3.691586 4.750284 4.895520 3.223563 5.736690 5.115778 5.796490 5.364651 6.686743 6.778628 1.401033 0.000000 4.338435 5.685729 5.332631 4.436411 4.033473 5.972389 5.569380 3.926075 6.927218 7.284348 8.164264 8.406678 9.341136 9.721109 7.712355 10.538912 9.387340 10.715854 10.074137 11.450472 11.736230 2.766601 3.035124 3.898332 4.731857 4.502015 5.874392 4.774242 5.692345 4.344928 6.285517 6.659884 6.370374 7.298319 1.398825 2.420573 0.000000 4.664398 6.011313 5.876200 4.129025 4.840576 6.194050 6.562724 4.444397 6.999724 7.147817 8.241508 8.757750 9.149248 10.018076 8.337786 10.359067 9.002125 10.759877 10.542087 11.113798 11.771022 4.120135 5.160245 4.842731 4.889433 5.892142 5.957871 4.414117 6.805279 6.210917 6.832750 6.331019 7.703763 7.747282 2.420957 1.393708 2.791210 0.000000 3.270370 4.317208 4.010008 2.856827 3.874844 4.142129 4.826165 2.751916 5.324801 5.713018 6.383065 6.802296 7.317724 7.996194 6.420974 8.436250 7.311110 8.744444 8.501415 9.228121 9.723841 2.980606 4.389894 3.482797 3.239165 4.799192 4.436848 2.505235 5.676988 5.336745 5.526974 4.757301 6.707147 6.480336 2.164235 1.092587 3.411210 2.158652 0.000000 5.293740 6.732711 6.519162 5.141438 4.991001 7.109338 6.865919 5.057257 7.881616 8.080425 9.193213 9.561204 10.281818 10.889152 8.939749 11.525538 10.215044 11.807942 11.303757 12.380300 12.843047 4.078611 4.422477 5.077651 5.716033 5.695179 6.785269 5.646857 6.768844 5.594889 7.252613 7.460051 7.431867 8.206066 2.421734 2.793677 1.394798 2.418353 3.886184 0.000000 4.663968 5.904670 5.487051 4.979963 4.189858 6.217917 5.509452 4.221470 7.181353 7.602905 8.372348 8.499959 9.619796 9.803048 7.714805 10.788569 9.736056 10.877154 10.079985 11.743426 11.884423 2.857342 2.560425 4.017295 5.095265 4.336466 6.188555 5.313877 5.582357 3.920049 6.394842 7.084920 6.120101 7.404506 2.152692 3.405494 1.092522 3.883610 4.306111 2.167447 0.000000 5.430886 6.872976 6.748663 5.012319 5.338120 7.203346 7.291309 5.267186 7.914121 8.020032 9.228048 9.717696 10.195771 11.023086 9.216246 11.444243 10.040934 11.828270 11.515175 12.226544 12.859254 4.614035 5.315949 5.467905 5.780907 6.296290 6.820348 5.497609 7.262985 6.413664 7.494589 7.314340 8.036892 8.407891 2.794928 2.417137 2.415521 1.396450 3.407513 1.395031 3.410993 0.000000 5.206572 6.467210 6.413627 4.496534 5.516457 6.606875 7.211740 5.067125 7.319369 7.381488 8.520612 9.124236 9.299959 10.336867 8.812066 10.488478 9.078809 10.969353 10.914031 11.166993 11.960709 4.986461 6.138516 5.563107 5.363856 6.682128 6.338187 4.738154 7.486834 7.110424 7.334779 6.534828 8.426151 8.184234 3.410450 2.156684 3.883710 1.092520 2.483933 3.408833 4.976079 2.161872 0.000000 6.187550 7.630074 7.439009 6.079460 5.750922 8.084114 7.698033 6.004570 8.773699 8.934182 10.108775 10.463749 11.213076 11.803183 9.807598 12.471037 11.135293 12.747371 12.197203 13.332702 13.787695 4.924460 5.006746 5.923531 6.662266 6.368737 7.677896 6.674755 7.425906 6.129494 8.019736 8.393093 7.976927 8.944254 3.411006 3.886288 2.158448 3.409457 4.978772 1.092621 2.498339 2.161148 4.312258 0.000000 6.397716 7.851705 7.797081 5.885462 6.284277 8.232553 8.368384 6.319731 8.827506 8.838368 10.166976 10.719563 11.073734 12.024613 10.255715 12.338446 10.850807 12.782633 12.546711 13.078804 13.816287 5.706751 6.372418 6.514592 6.761889 7.309586 7.733397 6.449171 8.217100 7.424534 8.407512 8.161189 8.962968 9.272718 3.887742 3.406699 3.406182 2.160325 4.308576 2.159847 4.315679 1.092814 2.489477 2.490067 0.000000 0.2872994 0.1094431 0.0885790 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. 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= 482 482 482 482 482 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1395.24399576748 -1395.24399577 1 -0.0000 1.382931730000e+03 -7.876956780022e+03 2.801188177058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. -0.0000 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 13719 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.99D-14 1.00D-09 XBig12= 2.98D+02 3.88D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.99D-14 1.00D-09 XBig12= 2.51D+01 5.22D-01. 135 vectors produced by pass 2 Test12= 6.99D-14 1.00D-09 XBig12= 4.44D-01 1.01D-01. 135 vectors produced by pass 3 Test12= 6.99D-14 1.00D-09 XBig12= 5.93D-03 6.55D-03. 135 vectors produced by pass 4 Test12= 6.99D-14 1.00D-09 XBig12= 5.88D-05 4.81D-04. 135 vectors produced by pass 5 Test12= 6.99D-14 1.00D-09 XBig12= 3.90D-07 3.10D-05. 128 vectors produced by pass 6 Test12= 6.99D-14 1.00D-09 XBig12= 2.47D-09 2.92D-06. 49 vectors produced by pass 7 Test12= 6.99D-14 1.00D-09 XBig12= 1.27D-11 1.81D-07. 3 vectors produced by pass 8 Test12= 6.99D-14 1.00D-09 XBig12= 6.12D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 990 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.69 Bohr**3. 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