Gaussian 09 15-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4731,.6546,-1.5741;-.6758,-2.2279,-1.8055;-1.2233,-1.5473,.3429;-.258,-1.8656,-3.1364;-.9071,-3.5891,-1.4919;-1.4872,-2.8699,.7386;-1.3229,-.726,1.0441;-.0726,-2.8736,-4.1135;-.713,-4.5878,-2.5058;-1.3252,-3.892,-.1765;-1.8072,-3.0669,1.756;.346,-2.4562,-5.398;-.311,-4.2455,-3.7635;.3297,-.1844,-4.609;-.8947,-5.6264,-2.2447;-1.5138,-4.9255,.1;.5492,-1.1122,-5.6454;.502,-3.1976,-6.1767;-.1648,-5.0061,-4.5252;.4715,.8803,-4.7735;.8706,-.7605,-6.6201;-.83,-1.2327,-.8899;-.0605,-.5494,-3.3938;-.7826,2.4285,-2.176;-1.0272,3.5567,-2.6028;-1.3301,4.866,-3.0976;-2.4107,5.605,-2.5691;-.5592,5.4472,-4.1275;-2.7072,6.8769,-3.0563;-3.0129,5.1703,-1.7761;-.8608,6.7207,-4.608;.2753,4.8901,-4.5442;-1.9351,7.4411,-4.0766;-3.5442,7.4297,-2.6375;-.2553,7.1517,-5.4012;-2.1687,8.4329,-4.4541;1.1551,1.2484,.3458;3.2824,1.4469,2.108;2.8182,.3767,3.0272;4.4028,1.0733,1.1896;3.1443,2.9031,2.4487;3.2016,-.7939,2.9053;1.9593,.7814,4.0305;4.344,.0277,.8838;4.4216,1.7184,.306;5.3656,1.2117,1.7115;2.1453,3.1926,2.7887;3.8554,3.169,3.2486;3.3859,3.5232,1.5804;1.6873,1.7553,4.0298;1.3377,.0133,5.0285;.4327,.6825,5.8762;1.5736,-1.3595,5.2287;-.221,-.0021,6.8969;.2479,1.7441,5.7259;.9084,-2.0309,6.2573;2.2682,-1.8787,4.5842;.0113,-1.3669,7.0964;-.915,.5352,7.5381;1.1012,-3.0914,6.4001;-.4985,-1.9017,7.8929;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3503745.1.iqtc09.q/Gau-4158.inp" -scrdir="/scratch/3503745.1.iqtc09.q/" chk=os_ts_xat_52.chk mem=5GB nprocshared=16 #p ub3lyp/gen pseudo=cards SCF=(DIRECT,CONVER=8,XQC,FERMI) POP=FULL 5D 1/38=1,62=5,160=20/1 2/12=2,15=1,17=6,18=5,40=1/2 1/38=1,53=2,62=5,63=1,160=20/22 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,49=2048,74=-5,75=-5,89=1,116=2/1,2 4//1 6/7=3,28=1/1 1/53=2,62=5,63=1,160=20/22 3/5=7,6=11,8=11,11=2,16=1,17=8,25=1,30=1,49=2048,74=-5,75=-5,82=7,89=1,116=2/1,2 4//1 6/7=3,28=1/1 1/53=2,62=5,63=1,160=20/22(-3) 99/5=5/99 Title 2 0 -1 -1 0 2 -2 1 1 1 1 2 3 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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. 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4731,.6546,-1.5741;-.6758,-2.2279,-1.8055;-1.2233,-1.5473,.3429;-.258,-1.8656,-3.1364;-.9071,-3.5891,-1.4919;-1.4872,-2.8699,.7386;-1.3229,-.726,1.0441;-.0726,-2.8736,-4.1135;-.713,-4.5878,-2.5058;-1.3252,-3.892,-.1765;-1.8072,-3.0669,1.756;.346,-2.4562,-5.398;-.311,-4.2455,-3.7635;.3297,-.1844,-4.609;-.8947,-5.6264,-2.2447;-1.5138,-4.9255,.1;.5492,-1.1122,-5.6454;.502,-3.1976,-6.1767;-.1648,-5.0061,-4.5252;.4715,.8803,-4.7735;.8706,-.7605,-6.6201;-.83,-1.2327,-.8899;-.0605,-.5494,-3.3938;-.7826,2.4285,-2.176;-1.0272,3.5567,-2.6028;-1.3301,4.866,-3.0976;-2.4107,5.605,-2.5691;-.5592,5.4472,-4.1275;-2.7072,6.8769,-3.0563;-3.0129,5.1703,-1.7761;-.8608,6.7207,-4.608;.2753,4.8901,-4.5442;-1.9351,7.4411,-4.0766;-3.5442,7.4297,-2.6375;-.2553,7.1517,-5.4012;-2.1687,8.4329,-4.4541;1.1551,1.2484,.3459;3.2824,1.4469,2.108;2.8182,.3767,3.0272;4.4028,1.0733,1.1896;3.1443,2.9031,2.4487;3.2016,-.7939,2.9053;1.9593,.7814,4.0305;4.344,.0277,.8838;4.4216,1.7184,.306;5.3656,1.2117,1.7115;2.1453,3.1926,2.7887;3.8554,3.169,3.2486;3.3859,3.5232,1.5804;1.6873,1.7553,4.0298;1.3377,.0133,5.0285;.4327,.6825,5.8762;1.5736,-1.3595,5.2287;-.221,-.0021,6.8969;.2479,1.7441,5.7259;.9084,-2.0309,6.2573;2.2682,-1.8787,4.5842;.0113,-1.3669,7.0964;-.915,.5352,7.5381;1.1012,-3.0914,6.4001;-.4985,-1.9017,7.8929;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 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0.47073 0.47521 0.48083 0.48368 0.48504 0.49272 0.49699 0.50280 0.50600 0.51310 0.51609 0.52018 0.52288 0.52953 0.53211 0.54409 0.55688 0.56237 0.56922 0.57152 0.57465 0.58663 0.59080 0.60579 0.60955 0.61553 0.62745 0.63438 0.64061 0.64306 0.64546 0.64904 0.65226 0.65633 0.65879 0.66070 0.66099 0.67057 0.67291 0.67667 0.68455 0.68857 0.69366 0.69667 0.70142 0.70398 0.70597 0.71017 0.71325 0.71526 0.72431 0.72800 0.73053 0.73702 0.74072 0.75095 0.75196 0.75313 0.75442 0.76791 0.77238 0.77946 0.78294 0.78813 0.79326 0.79388 0.80191 0.80740 0.81134 0.82095 0.82291 0.83161 0.84000 0.84764 0.85312 0.86398 0.87320 0.88004 0.89014 0.89574 0.90178 0.90809 0.91533 0.92796 0.93986 0.94792 0.94979 0.96591 0.97018 0.97448 0.97809 0.98164 0.98781 0.99513 1.01247 1.02368 1.02753 1.03755 1.04105 1.04558 1.04600 1.05761 1.05952 1.06083 1.06537 1.07062 1.07661 1.08509 1.09184 1.10837 1.10897 1.11793 1.13381 1.14324 1.15253 1.15695 1.16764 1.18774 1.19675 1.20319 1.20924 1.21123 1.22100 1.22453 1.24111 1.24477 1.25326 1.26324 1.26439 1.27362 1.27498 1.27701 1.28291 1.28445 1.29194 1.29256 1.29542 1.29895 1.30321 1.30900 1.31100 1.31268 1.31572 1.31679 1.31807 1.32285 1.33423 1.34495 1.37129 1.37910 1.38653 1.39615 1.40263 1.41709 1.42443 1.46574 1.47596 1.48228 1.49883 1.53443 1.55096 1.55806 1.56363 1.57735 1.57922 1.59739 1.60040 1.60429 1.60915 1.61723 1.61802 1.62049 1.63429 1.63611 1.65252 1.66055 1.66313 1.67057 1.68072 1.69041 1.70916 1.71505 1.71775 1.72554 1.73753 1.73858 1.74345 1.75157 1.75881 1.76184 1.76598 1.76842 1.77164 1.77402 1.78168 1.78794 1.79300 1.80242 1.81013 1.81693 1.81985 1.83166 1.83937 1.84046 1.84073 1.85204 1.87217 1.87719 1.89024 1.90346 1.91749 1.92427 1.93423 1.94361 1.94368 1.94503 1.95051 1.96435 1.96475 1.96780 1.97219 2.00862 2.01852 2.02164 2.02259 2.02691 2.03587 2.03718 2.04496 2.04882 2.06154 2.07516 2.08665 2.09082 2.09301 2.09934 2.09952 2.11091 2.11621 2.11780 2.12205 2.12774 2.14174 2.15970 2.17958 2.18504 2.19722 2.20590 2.23631 2.23916 2.26291 2.27600 2.28480 2.31309 2.32342 2.34793 2.36481 2.37360 2.37862 2.38190 2.38659 2.40286 2.42402 2.43171 2.43440 2.43799 2.44280 2.44837 2.45573 2.46758 2.48571 2.49146 2.50026 2.50408 2.51068 2.51234 2.51627 2.51712 2.52561 2.53485 2.53814 2.55362 2.56764 2.60643 2.61279 2.62537 2.62784 2.63685 2.64083 2.64448 2.66687 2.68388 2.68447 2.72407 2.76395 2.78078 2.79026 2.80420 2.85789 2.89540 2.90991 2.93710 2.97525 3.08677 3.11115 3.13246 3.20196 3.21551 3.24934 3.29518 3.46383 7.20525 57.33274 57.44656 57.52205 78.42148 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= 595 595 595 595 595 MxSgAt= 61 MxSgA2= 61. -0.18558 -0.18558 -0.18558 -0.18558 -0.18558 -0.04109 -0.04109 -0.04109 -0.00140 0.11336 0.11336 0.11336 0.11518 0.18557 0.18557 0.18557 0.18557 0.18557 1.13563 1.13563 1.13563 1.13563 1.13563 2.50275 2.50275 2.50275 2.83403 57.26974 57.26974 57.26974 78.05289 -4.26200 -2.60673 -2.60673 -2.60673 -0.19884 -0.18558 -0.18558 -0.18558 -0.18558 -0.18558 -0.04109 -0.04109 -0.04109 -0.00140 0.11336 0.11336 0.11336 0.11518 0.18557 0.18557 0.18557 0.18557 0.18557 1.13563 1.13563 1.13563 1.13563 1.13563 2.50275 2.50275 2.50275 2.83403 57.26974 57.26974 57.26974 78.05289 -10.11665 -10.11635 -10.11499 -10.11466 -10.09711 -10.09002 -10.08791 -1.06624 -0.94973 -0.90347 -0.84895 -0.81545 -0.79920 -0.76622 -0.70491 -0.68355 -0.65948 -0.61068 -0.59250 -0.56389 -0.55219 -0.54122 -0.51701 -0.51285 -0.50986 -0.49911 -0.49269 -0.47643 -0.46447 -0.46127 -0.45367 -0.45190 -0.43711 -0.43616 -0.37682 -0.35163 -0.34386 -0.30286 -0.24204 -0.15032 -0.13637 -0.06060 -0.01290 -0.00435 0.00602 0.01967 0.03370 0.03914 0.05271 0.06050 0.06150 0.06694 0.08163 0.08483 0.08754 0.10803 0.11459 0.12870 0.13791 0.15684 0.18178 0.18616 0.20373 0.24321 0.27165 0.33541 0.35532 0.36521 0.37601 0.39027 0.39810 0.40624 0.41020 0.41296 0.42763 0.43495 0.44525 0.45466 0.45679 0.46462 0.46957 0.48129 0.49377 0.50733 0.52892 0.55503 0.56972 0.59321 0.60992 0.62733 0.63880 0.65622 0.65802 0.67046 0.68272 0.69495 0.70119 0.71915 0.72562 0.73977 0.74448 0.75419 0.75842 0.77862 0.78522 0.79508 0.80878 0.83510 0.87047 0.88240 0.89596 0.92005 0.96527 0.97869 1.01357 1.02632 1.04790 1.06295 1.11159 1.14143 1.15216 1.19408 1.22372 1.24381 1.25987 1.27339 1.28239 1.29193 1.30697 1.31096 1.31806 1.34450 1.42057 1.47252 1.54699 1.55327 1.59471 1.60391 1.61740 1.63003 1.65798 1.67983 1.70486 1.71642 1.73505 1.76402 1.76627 1.78311 1.79788 1.82918 1.83631 1.86772 1.88576 1.90224 1.91646 1.94348 1.96052 1.96774 2.01418 2.02300 2.03958 2.05864 2.09913 2.11771 2.12394 2.18089 2.19553 2.23460 2.27228 2.32236 2.34712 2.36339 2.38591 2.39807 2.44267 2.49036 2.49913 2.51131 2.52370 2.53395 2.62432 2.67376 2.75771 2.78880 2.88904 3.10878 3.20013 -18.94227 -14.19697 -10.13006 -10.12951 -10.11697 -10.11665 -10.11635 -10.11499 -10.11466 -10.09711 -10.09002 -10.08791 -1.06624 -0.94973 -0.90347 -0.84895 -0.81545 -0.79920 -0.76622 -0.70491 -0.68355 -0.65948 -0.61068 -0.59250 -0.56389 -0.55219 -0.54122 -0.51701 -0.51285 -0.50986 -0.49911 -0.49269 -0.47643 -0.46447 -0.46127 -0.45367 -0.45190 -0.43711 -0.43616 -0.37682 -0.35163 -0.34386 -0.30286 -0.24204 -0.15032 -0.13637 -0.06060 -0.01290 -0.00435 0.00602 0.01967 0.03370 0.03914 0.05271 0.06050 0.06150 0.06694 0.08163 0.08483 0.08754 0.10803 0.11459 0.12870 0.13791 0.15684 0.18178 0.18616 0.20373 0.24321 0.27165 0.33541 0.35532 0.36521 0.37601 0.39027 0.39810 0.40624 0.41020 0.41296 0.42763 0.43495 0.44525 0.45466 0.45679 0.46462 0.46957 0.48129 0.49377 0.50733 0.52892 0.55503 0.56972 0.59321 0.60992 0.62733 0.63880 0.65622 0.65802 0.67046 0.68272 0.69495 0.70119 0.71915 0.72562 0.73977 0.74448 0.75419 0.75842 0.77862 0.78522 0.79508 0.80878 0.83510 0.87047 0.88240 0.89596 0.92005 0.96527 0.97869 1.01357 1.02632 1.04790 1.06295 1.11159 1.14143 1.15216 1.19408 1.22372 1.24381 1.25987 1.27339 1.28239 1.29193 1.30697 1.31096 1.31806 1.34450 1.42057 1.47252 1.54699 1.55327 1.59471 1.60391 1.61740 1.63003 1.65798 1.67983 1.70486 1.71642 1.73505 1.76402 1.76627 1.78311 1.79788 1.82918 1.83631 1.86772 1.88576 1.90224 1.91646 1.94348 1.96052 1.96774 2.01418 2.02300 2.03958 2.05864 2.09913 2.11771 2.12394 2.18089 2.19553 2.23460 2.27228 2.32236 2.34712 2.36339 2.38591 2.39807 2.44267 2.49036 2.49913 2.51131 2.52370 2.53395 2.62432 2.67376 2.75771 2.78880 2.88904 3.10878 3.20013 0.03627 0.03627 0.03627 0.41927 0.41927 0.41927 3.67462 -0.73223 -0.29512 -0.29512 -0.29512 0.03627 0.03627 0.03627 0.41927 0.41927 0.41927 3.67462 -10.11421 -10.10874 -10.08865 -0.91900 -0.84604 -0.81530 -0.80465 -0.69637 -0.68039 -0.61304 -0.55824 -0.55617 -0.51709 -0.50741 -0.45546 -0.44781 -0.44041 -0.38575 -0.35509 -0.34415 -0.34167 -0.31902 -0.16562 -0.15044 -0.07845 -0.05516 -0.00885 0.02169 0.04020 0.04941 0.07956 0.08884 0.10490 0.15444 0.15758 0.17369 0.18911 0.31046 0.32232 0.36287 0.36508 0.37089 0.38311 0.40976 0.41404 0.42361 0.43794 0.45542 0.46044 0.46296 0.47271 0.51650 0.51858 0.53381 0.54185 0.61998 0.63565 0.64830 0.66746 0.67109 0.68307 0.71169 0.72200 0.75221 0.78944 0.79407 0.85329 0.94676 0.97938 0.98586 1.03840 1.04922 1.05945 1.06260 1.14073 1.15365 1.24174 1.27683 1.29267 1.29387 1.29458 1.31676 1.38841 1.40989 1.54854 1.58923 1.59934 1.60827 1.70872 1.74884 1.75102 1.76085 1.77651 1.83241 1.83497 1.92707 1.94291 1.94367 1.96148 1.96567 2.08274 2.09315 2.09925 2.16315 2.24815 2.34268 2.37629 2.43446 2.45372 2.49747 2.50728 2.54810 2.57333 2.62877 2.90667 3.04318 3.23330 -10.11677 -10.11673 -10.11616 -10.11490 -10.11489 -10.11421 -10.10874 -10.08865 -0.91900 -0.84604 -0.81530 -0.80465 -0.69637 -0.68039 -0.61304 -0.55824 -0.55617 -0.51709 -0.50741 -0.45546 -0.44781 -0.44041 -0.38575 -0.35509 -0.34415 -0.34167 -0.31902 -0.16562 -0.15044 -0.07845 -0.05516 -0.00885 0.02169 0.04020 0.04941 0.07956 0.08884 0.10490 0.15444 0.15758 0.17369 0.18911 0.31046 0.32232 0.36287 0.36508 0.37089 0.38311 0.40976 0.41404 0.42361 0.43794 0.45542 0.46044 0.46296 0.47271 0.51650 0.51858 0.53381 0.54185 0.61998 0.63565 0.64830 0.66746 0.67109 0.68307 0.71169 0.72200 0.75221 0.78944 0.79407 0.85329 0.94676 0.97938 0.98586 1.03840 1.04922 1.05945 1.06260 1.14073 1.15365 1.24174 1.27683 1.29267 1.29387 1.29458 1.31676 1.38841 1.40989 1.54854 1.58923 1.59934 1.60827 1.70872 1.74884 1.75102 1.76085 1.77651 1.83241 1.83497 1.92707 1.94291 1.94367 1.96148 1.96567 2.08274 2.09315 2.09925 2.16315 2.24815 2.34268 2.37629 2.43446 2.45372 2.49747 2.50728 2.54810 2.57333 2.62877 2.90667 3.04318 3.23330 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= 225 225 225 225 225 MxSgAt= 22 MxSgA2= 22. 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 Cu 63 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 N 14 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 29 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 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2.308913 1.880982 2.037993 2.075500 2.139343 1.858617 2.381030 2.918965 1.965713 2.685478 1.765904 2.066730 1.872495 2.395888 1.886539 2.393602 1.909650 1.897983 2.389015 2.150384 2.281438 2.142580 1.938890 1.967997 1.947770 1.943251 2.037709 3.224208 2.886899 1.996108 2.698412 1.956399 1.970992 2.026618 2.065175 2.172135 2.045112 2.654806 2.603120 2.475991 2.112451 2.464324 2.430682 2.298848 2.321892 2.391386 2.448916 2.471747 2.531166 2.391198 2.474381 2.370756 2.372493 2.327453 2.472181 2.245175 2.195317 2.338332 2.168568 2.331448 2.300791 2.496443 2.258075 2.373309 2.463152 2.421523 2.438466 2.419568 2.398704 2.679245 2.521280 2.611067 2.563915 2.604272 2.622272 2.633897 2.641847 2.764956 2.677627 2.687775 2.672854 2.699312 2.746386 2.733500 2.770957 2.907870 3.053674 3.000600 2.986401 3.159353 3.168421 2.940187 3.152530 2.980793 3.336881 3.188437 3.424125 3.442096 3.559640 3.544679 3.664558 3.267942 3.178250 3.612414 3.698656 3.316398 3.609450 3.627587 3.750069 3.867084 3.416568 3.449547 3.465578 3.485319 3.750408 3.568561 3.683569 3.574536 3.681499 3.623323 3.616477 3.903315 3.674496 3.842966 3.946626 4.277488 3.916413 4.180331 4.380374 4.200821 3.933421 4.302249 4.491545 4.043598 4.372895 4.552614 4.584279 4.536120 4.658373 4.597074 4.679191 4.695853 4.916141 4.848258 5.074248 5.280729 5.273233 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.174050 -14.172461 -10.116778 -10.116532 -10.116392 -10.116213 -10.116191 -10.116029 -10.107673 -10.107582 -10.104251 -10.104185 -10.094836 -10.094234 -0.979013 -0.957911 -0.894590 -0.855531 -0.850960 -0.800293 -0.799486 -0.715865 -0.704307 -0.694786 -0.662519 -0.619566 -0.598078 -0.593231 -0.558632 -0.551423 -0.548783 -0.514634 -0.506103 -0.482901 -0.481018 -0.475028 -0.474651 -0.450699 -0.442385 -0.440934 -0.403177 -0.369460 -0.362920 -0.344292 -0.326821 -0.322505 -0.311198 -0.183513 -0.180716 -0.139927 -0.111761 -0.080586 -0.017678 -0.002106 0.013821 0.026897 0.047427 0.055286 0.062581 0.075156 0.082046 0.086612 0.098684 0.105873 0.120477 0.133605 0.146227 0.161139 0.173432 0.183301 0.196532 0.238411 0.280745 0.282563 0.309840 0.324671 0.355057 0.369521 0.369866 0.389501 0.395344 0.403921 0.417713 0.424410 0.438406 0.439512 0.445648 0.447650 0.454162 0.460875 0.465641 0.470096 0.478785 0.480765 0.488501 0.495652 0.500015 0.504232 0.536533 0.567547 0.567914 0.601837 0.642299 0.660667 0.661668 0.671070 0.675814 0.680397 0.700970 0.703449 0.728258 0.734653 0.741177 0.763690 0.765182 0.789638 0.805440 0.806661 0.828257 0.836424 0.852189 0.899052 0.908415 0.939331 0.964047 0.975362 0.984963 1.047299 1.049860 1.056765 1.069037 1.071589 1.090387 1.118775 1.158356 1.197745 1.221081 1.222374 1.248886 1.249668 1.275337 1.283012 1.307813 1.309394 1.320695 1.342027 1.345308 1.371629 1.376539 1.428433 1.488228 1.519807 1.544239 1.580884 1.584982 1.623317 1.641667 1.656964 1.663575 1.666542 1.724599 1.732851 1.733705 1.753790 1.772770 1.784804 1.798228 1.821078 1.829589 1.842511 1.929368 1.934955 1.972672 2.006065 2.015615 2.022969 2.036530 2.039226 2.077471 2.083118 2.112051 2.114975 2.121884 2.141824 2.165000 2.183652 2.201216 2.241469 2.254555 2.298940 2.385748 2.435357 2.438710 2.444796 2.450230 2.455698 2.479807 2.514289 2.546134 2.554661 2.585136 2.603697 2.625669 2.657453 2.679360 2.720583 2.799240 2.823370 2.932031 3.124918 3.214378 3.296744 22.025871 22.026168 15.938347 15.940015 15.939399 15.934599 15.933448 15.933629 15.933766 15.933927 15.933628 15.933742 15.932518 15.931513 1.787961 1.845859 1.665205 1.799172 1.679639 1.746796 1.777424 1.635968 1.681191 1.618179 1.657155 1.659693 1.214141 1.469568 1.566036 1.309905 1.624792 1.398777 1.518731 1.509688 1.407465 1.409887 1.127286 1.567505 1.596103 1.281554 1.255873 1.252517 1.424172 1.948464 2.062270 1.382234 1.389487 1.614711 1.694734 1.663401 1.716943 1.833375 2.013388 1.121297 1.105528 1.395022 1.471303 2.253645 1.358689 1.397545 1.626519 1.592067 2.129756 2.074551 1.784834 2.308913 1.880982 2.037993 2.075500 2.139343 1.858617 2.381030 2.918965 1.965713 2.685478 1.765904 2.066730 1.872495 2.395888 1.886539 2.393602 1.909650 1.897983 2.389015 2.150384 2.281438 2.142580 1.938890 1.967997 1.947770 1.943251 2.037709 3.224208 2.886899 1.996108 2.698412 1.956399 1.970992 2.026618 2.065175 2.172135 2.045112 2.654806 2.603120 2.475991 2.112451 2.464324 2.430682 2.298848 2.321892 2.391386 2.448916 2.471747 2.531166 2.391198 2.474381 2.370756 2.372493 2.327453 2.472181 2.245175 2.195317 2.338332 2.168568 2.331448 2.300791 2.496443 2.258075 2.373309 2.463152 2.421523 2.438466 2.419568 2.398704 2.679245 2.521280 2.611067 2.563915 2.604272 2.622272 2.633897 2.641847 2.764956 2.677627 2.687775 2.672854 2.699312 2.746386 2.733500 2.770957 2.907870 3.053674 3.000600 2.986401 3.159353 3.168421 2.940187 3.152530 2.980793 3.336881 3.188437 3.424125 3.442096 3.559640 3.544679 3.664558 3.267942 3.178250 3.612414 3.698656 3.316398 3.609450 3.627587 3.750069 3.867084 3.416568 3.449547 3.465578 3.485319 3.750408 3.568561 3.683569 3.574536 3.681499 3.623323 3.616477 3.903315 3.674496 3.842966 3.946626 4.277488 3.916413 4.180331 4.380374 4.200821 3.933421 4.302249 4.491545 4.043598 4.372895 4.552614 4.584279 4.536120 4.658373 4.597074 4.679191 4.695853 4.916141 4.848258 5.074248 5.280729 5.273233 5.730825308162D+02 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 H 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 N 14 PT123.900S Thu Jan 15 15:26:40 2026 -10.11621 -10.11619 -10.11603 -10.10767 -10.10758 -10.10425 -10.10419 -10.09484 -10.09423 -0.97901 -0.95791 -0.89459 -0.85553 -0.85096 -0.80029 -0.79949 -0.71586 -0.70431 -0.69479 -0.66252 -0.61957 -0.59808 -0.59323 -0.55863 -0.55142 -0.54878 -0.51463 -0.50610 -0.48290 -0.48102 -0.47503 -0.47465 -0.45070 -0.44238 -0.44093 -0.40318 -0.36946 -0.36292 -0.34429 -0.32682 -0.32251 -0.31120 -0.18351 -0.18072 -0.13993 -0.11176 -0.08059 -0.01768 -0.00211 0.01382 0.02690 0.04743 0.05529 0.06258 0.07516 0.08205 0.08661 0.09868 0.10587 0.12048 0.13360 0.14623 0.16114 0.17343 0.18330 0.19653 0.23841 0.28075 0.28256 0.30984 0.32467 0.35506 0.36952 0.36987 0.38950 0.39534 0.40392 0.41771 0.42441 0.43841 0.43951 0.44565 0.44765 0.45416 0.46087 0.46564 0.47010 0.47878 0.48076 0.48850 0.49565 0.50001 0.50423 0.53653 0.56755 0.56791 0.60184 0.64230 0.66067 0.66167 0.67107 0.67581 0.68040 0.70097 0.70345 0.72826 0.73465 0.74118 0.76369 0.76518 0.78964 0.80544 0.80666 0.82826 0.83642 0.85219 0.89905 0.90841 0.93933 0.96405 0.97536 0.98496 1.04730 1.04986 1.05677 1.06904 1.07159 1.09039 1.11878 1.15836 1.19775 1.22108 1.22237 1.24889 1.24967 1.27534 1.28301 1.30781 1.30939 1.32069 1.34203 1.34531 1.37163 1.37654 1.42843 1.48823 1.51981 1.54424 1.58088 1.58498 1.62332 1.64167 1.65696 1.66358 1.66654 1.72460 1.73285 1.73370 1.75379 1.77277 1.78480 1.79823 1.82108 1.82959 1.84251 1.92937 1.93496 1.97267 2.00606 2.01561 2.02297 2.03653 2.03923 2.07747 2.08312 2.11205 2.11498 2.12188 2.14182 2.16500 2.18365 2.20122 2.24147 2.25456 2.29894 2.38575 2.43536 2.43871 2.44480 2.45023 2.45570 2.47981 2.51429 2.54613 2.55466 2.58514 2.60370 2.62567 2.65745 2.67936 2.72058 2.79924 2.82337 2.93203 3.12492 3.21438 3.29674 -14.17405 -14.17246 -10.11678 -10.11653 -10.11639 -10.11621 -10.11619 -10.11603 -10.10767 -10.10758 -10.10425 -10.10419 -10.09484 -10.09423 -0.97901 -0.95791 -0.89459 -0.85553 -0.85096 -0.80029 -0.79949 -0.71586 -0.70431 -0.69479 -0.66252 -0.61957 -0.59808 -0.59323 -0.55863 -0.55142 -0.54878 -0.51463 -0.50610 -0.48290 -0.48102 -0.47503 -0.47465 -0.45070 -0.44238 -0.44093 -0.40318 -0.36946 -0.36292 -0.34429 -0.32682 -0.32251 -0.31120 -0.18351 -0.18072 -0.13993 -0.11176 -0.08059 -0.01768 -0.00211 0.01382 0.02690 0.04743 0.05529 0.06258 0.07516 0.08205 0.08661 0.09868 0.10587 0.12048 0.13360 0.14623 0.16114 0.17343 0.18330 0.19653 0.23841 0.28075 0.28256 0.30984 0.32467 0.35506 0.36952 0.36987 0.38950 0.39534 0.40392 0.41771 0.42441 0.43841 0.43951 0.44565 0.44765 0.45416 0.46087 0.46564 0.47010 0.47878 0.48076 0.48850 0.49565 0.50001 0.50423 0.53653 0.56755 0.56791 0.60184 0.64230 0.66067 0.66167 0.67107 0.67581 0.68040 0.70097 0.70345 0.72826 0.73465 0.74118 0.76369 0.76518 0.78964 0.80544 0.80666 0.82826 0.83642 0.85219 0.89905 0.90841 0.93933 0.96405 0.97536 0.98496 1.04730 1.04986 1.05677 1.06904 1.07159 1.09039 1.11878 1.15836 1.19775 1.22108 1.22237 1.24889 1.24967 1.27534 1.28301 1.30781 1.30939 1.32069 1.34203 1.34531 1.37163 1.37654 1.42843 1.48823 1.51981 1.54424 1.58088 1.58498 1.62332 1.64167 1.65696 1.66358 1.66654 1.72460 1.73285 1.73370 1.75379 1.77277 1.78480 1.79823 1.82108 1.82959 1.84251 1.92937 1.93496 1.97267 2.00606 2.01561 2.02297 2.03653 2.03923 2.07747 2.08312 2.11205 2.11498 2.12188 2.14182 2.16500 2.18365 2.20122 2.24147 2.25456 2.29894 2.38575 2.43536 2.43871 2.44480 2.45023 2.45570 2.47981 2.51429 2.54613 2.55466 2.58514 2.60370 2.62567 2.65745 2.67936 2.72058 2.79924 2.82337 2.93203 3.12492 3.21438 3.29674 Gaussian 09 GINC-G4NODER17 ROOT Title ES64L-G09RevD.01 15-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen FTS #p ub3lyp/gen pseudo=cards opt=(calcfc,ts,noeigentest) INT=(Acc2E=11,Grid=Ultrafine) nosymm SCF=(DIRECT,CONVER=8,XQC,FERMI) scrf=(smd,solvent=n,n-dimethylformamide) freq cphf=conver=7 5D 7F NOFMM SCFCYC=500 Guess=Read Geom=Check 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4731,.6546,-1.5741;-.6758,-2.2279,-1.8055;-1.2233,-1.5473,.3429;-.258,-1.8656,-3.1364;-.9071,-3.5891,-1.4919;-1.4872,-2.8699,.7386;-1.3229,-.726,1.0441;-.0726,-2.8736,-4.1135;-.713,-4.5878,-2.5058;-1.3252,-3.892,-.1765;-1.8072,-3.0669,1.756;.346,-2.4562,-5.398;-.311,-4.2455,-3.7635;.3297,-.1844,-4.609;-.8947,-5.6264,-2.2447;-1.5138,-4.9255,.1;.5492,-1.1122,-5.6454;.502,-3.1976,-6.1767;-.1648,-5.0061,-4.5252;.4715,.8803,-4.7735;.8706,-.7605,-6.6201;-.83,-1.2327,-.8899;-.0605,-.5494,-3.3938;-.7826,2.4285,-2.176;-1.0272,3.5567,-2.6028;-1.3301,4.866,-3.0976;-2.4107,5.605,-2.5691;-.5592,5.4472,-4.1275;-2.7072,6.8769,-3.0563;-3.0129,5.1703,-1.7761;-.8608,6.7207,-4.608;.2753,4.8901,-4.5442;-1.9351,7.4411,-4.0766;-3.5442,7.4297,-2.6375;-.2553,7.1517,-5.4012;-2.1687,8.4329,-4.4541;1.1551,1.2484,.3459;3.2824,1.4469,2.108;2.8182,.3767,3.0272;4.4028,1.0733,1.1896;3.1443,2.9031,2.4487;3.2016,-.7939,2.9053;1.9593,.7814,4.0305;4.344,.0277,.8838;4.4216,1.7184,.306;5.3656,1.2117,1.7115;2.1453,3.1926,2.7887;3.8554,3.169,3.2486;3.3859,3.5232,1.5804;1.6873,1.7553,4.0298;1.3377,.0133,5.0285;.4327,.6825,5.8762;1.5736,-1.3595,5.2287;-.221,-.0021,6.8969;.2479,1.7441,5.7259;.9084,-2.0309,6.2573;2.2682,-1.8787,4.5842;.0113,-1.3669,7.0964;-.915,.5352,7.5381;1.1012,-3.0914,6.4001;-.4985,-1.9017,7.8929;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 chk=os_ts_xat_52.chk mem=5GB nprocshared=16 #p ub3lyp/gen pseudo=cards opt=(calcfc,ts,noeigentest) INT=(Acc2E=11,G 1/5=1,10=4,11=1,14=-1,18=20,26=4,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,25=1,30=1,49=2048,70=32201,71=2,72=148,74=-5,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,6=8,7=500,8=3,13=1,22=13,38=6,53=148,87=11/2,8 8/6=4,10=90,11=11,87=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1,87=11/1,2,10 10/6=1,7=7,13=1,31=1,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1,87=11/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,8=11,11=2,14=-2,16=1,17=8,25=1,30=1,49=2048,70=32205,71=1,72=148,74=-5,75=-5,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,7=500,8=3,13=1,22=13,38=5,53=148,87=11/2,8 7/30=1,87=11/1,2,3,16 1/5=1,11=1,14=-1,18=20,26=4/3(-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 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0389 1.8987 2.5865 1.4412 1.4159 1.3611 1.4055 1.0845 1.3317 1.4161 1.3556 1.4364 1.4131 1.3814 1.0846 1.414 1.4358 1.364 1.0862 1.0864 1.3816 1.0865 1.0863 1.4082 1.0866 1.3275 1.0849 1.2308 1.4321 1.4118 1.4116 1.3939 1.0865 1.3941 1.0865 1.3984 1.087 1.3983 1.087 1.0867 2.7695 1.4852 1.4961 1.5019 1.2378 1.3813 1.091 1.0941 1.1039 1.0943 1.1028 1.094 1.0112 1.4044 1.4091 1.4072 1.392 1.088 1.3968 1.0805 1.3988 1.087 1.3963 1.0873 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 160.4992 94.2234 97.0913 119.5783 118.046 122.3755 120.886 122.5755 116.5354 119.7473 117.498 122.7546 119.3398 117.4233 123.2368 119.1892 119.3717 121.438 117.0945 119.3568 123.5487 121.0816 118.1927 120.7256 119.5227 119.4845 120.9928 119.5613 119.4836 120.9551 120.8944 118.4074 120.6981 120.9143 122.5763 116.5091 119.0897 121.3207 119.5893 115.5481 125.5212 118.9093 118.9217 120.7356 120.8661 118.3981 120.6339 119.2134 120.1527 120.6244 119.2181 120.1575 120.3796 119.5474 120.073 120.3877 119.5516 120.0607 119.5763 120.1993 120.2244 95.8555 99.5962 98.2307 115.7264 121.9767 116.758 121.5794 115.6397 122.7696 111.7782 111.1851 109.3631 109.8527 107.4399 107.0361 114.2657 109.815 110.442 107.426 107.3539 107.255 116.678 129.1264 114.0949 116.8705 124.0904 119.0374 120.6059 119.3009 120.0932 119.5927 119.4498 120.9574 120.4289 119.2931 120.278 121.3263 118.7561 119.9176 119.0087 120.4602 120.531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 24 1 1 24 1 24 25 37 24 25 37 25 26 38 25 26 38 20 49 11 20 49 11 -1 -1 -1 -2 -2 -2 178.9229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5269 178.6446 177.2851 180.5796 165.7883 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 24 24 37 37 22 22 37 37 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 22 22 22 22 26 26 26 26 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 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-179.9918 -179.9942 -0.0083 0.0774 -179.9085 -179.9914 0.0227 93.655 -87.5322 -9.9621 168.8507 -162.8313 15.9815 -67.5065 55.6589 173.6449 33.8151 156.9806 -85.0335 -171.8568 -48.6914 69.2946 52.9686 173.739 -68.1757 -49.2608 71.5096 -170.4051 158.132 -81.0976 36.9877 2.6976 178.7979 -178.5052 -2.4049 -175.9303 4.5409 0.2527 -179.2761 -179.6143 0.3785 -0.0606 179.9323 179.6185 -0.3275 0.0992 -179.8468 -0.0056 -179.9881 -179.9984 0.0191 -0.0738 -179.9724 179.8714 -0.0272 0.0327 179.9923 -179.9851 -0.0254 0.0073 -179.9524 179.9047 -0.055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 338 366 Berny optimization. saddle point Step number 15 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01915 0.00014 0.00129 0.00208 0.00302 0.00363 0.00451 0.00582 0.00639 0.00724 0.00844 0.01160 0.01401 0.01543 0.01628 0.01683 0.01715 0.01733 0.01775 0.01780 0.01808 0.01841 0.01903 0.01931 0.01973 0.02133 0.02181 0.02218 0.02288 0.02303 0.02326 0.02354 0.02362 0.02375 0.02434 0.02508 0.02532 0.02549 0.02606 0.02640 0.02646 0.02723 0.02758 0.02785 0.02791 0.02830 0.02840 0.02908 0.02921 0.02932 0.02954 0.03165 0.03412 0.03645 0.03751 0.04105 0.04301 0.04370 0.04433 0.04568 0.04696 0.04735 0.05073 0.05879 0.06710 0.07399 0.10738 0.10777 0.10881 0.10896 0.11168 0.11360 0.11365 0.11379 0.11805 0.11922 0.12056 0.12217 0.12286 0.12314 0.12399 0.12413 0.12428 0.12445 0.12647 0.12756 0.12846 0.12950 0.13134 0.13218 0.13911 0.14352 0.15003 0.15254 0.15557 0.16342 0.16627 0.17475 0.18599 0.18970 0.19236 0.19311 0.19319 0.19370 0.19378 0.19936 0.20148 0.20266 0.20440 0.20673 0.21685 0.21838 0.22997 0.26627 0.27520 0.28014 0.28327 0.29012 0.29033 0.30800 0.31162 0.31433 0.32631 0.32738 0.33867 0.34293 0.34637 0.34952 0.35209 0.35377 0.35772 0.35949 0.35958 0.36080 0.36102 0.36183 0.36204 0.36250 0.36345 0.36358 0.36449 0.36482 0.36545 0.36669 0.36679 0.36820 0.36849 0.36972 0.37444 0.37615 0.38145 0.38675 0.41255 0.41585 0.41974 0.42768 0.43382 0.44003 0.44120 0.44546 0.46051 0.46469 0.46853 0.46989 0.47237 0.48315 0.50282 0.50887 0.50938 0.51526 0.52590 0.54029 0.56089 0.57026 0.72720 0.76499 0.96328 6.997007140e-14 0.00000000e+00 Linear search 1 2 0.00074393 0.00000051 0.00000031 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.85437 3.58831 4.88599 2.72308 2.67562 2.57179 2.65591 2.04934 2.51657 2.67592 2.56182 2.71430 2.67017 2.61043 2.04956 2.67216 2.71341 2.57757 2.05262 2.05303 2.61092 2.05307 2.05281 2.66123 2.05341 2.50859 2.05011 2.32600 2.70607 2.66790 2.66786 2.63416 2.05309 2.63426 2.05318 2.64254 2.05417 2.64247 2.05417 2.05361 5.24011 2.80565 2.82678 2.83771 2.33935 2.61041 2.06178 2.06752 2.08605 2.06844 2.08413 2.06739 1.91183 2.65397 2.66284 2.65917 2.63050 2.05574 2.63962 2.04173 2.64329 2.05410 2.63868 2.05476 2.05304 2.79546 1.64447 1.70056 2.08724 2.05977 2.13617 2.10977 2.13953 2.03383 2.08998 2.05033 2.14288 2.08282 2.04934 2.15102 2.08025 2.08340 2.11952 2.04355 2.08305 2.15659 2.11311 2.06275 2.10732 2.08600 2.08536 2.11183 2.08662 2.08555 2.11102 2.11014 2.06647 2.10657 2.11024 2.13941 2.03353 2.07867 2.11730 2.08721 2.01764 2.19000 2.07502 2.07520 2.10813 2.10884 2.06621 2.10549 2.08075 2.09695 2.10567 2.08063 2.09688 2.10096 2.08677 2.09545 2.10076 2.08669 2.09574 2.08728 2.09771 2.09820 1.67013 1.73750 1.71408 2.01970 2.12930 2.03935 2.12108 2.01862 2.14327 1.95141 1.94107 1.90863 1.91677 1.87456 1.86830 1.99350 1.91665 1.92811 1.87501 1.87365 1.87223 2.03737 2.25310 1.99069 2.03999 2.16573 2.07744 2.10503 2.08221 2.09594 2.08741 2.08438 2.11139 2.10195 2.08201 2.09923 2.11755 2.07255 2.09309 2.07699 2.10240 2.10380 3.11273 3.15072 3.11386 3.10228 3.15101 2.89750 1.82336 -1.28278 -2.26156 0.91549 1.16822 -1.93954 -1.08674 2.08868 -0.38677 1.64375 -2.56614 2.49587 -1.75680 0.31650 -0.00843 3.13199 3.12986 -0.01290 0.00535 -3.13451 -3.13279 0.01054 0.02798 3.13660 -3.11701 -0.00840 -3.12155 0.01396 0.00874 -3.13893 3.10363 -0.00144 -0.04880 3.12931 -3.13393 0.00595 0.00891 -3.13440 3.13599 -0.00682 0.00022 3.14105 3.13997 -0.00238 -0.00295 3.13985 3.14045 0.00007 -0.00614 3.13422 -3.14153 -0.00116 -0.00328 3.13944 3.14011 -0.00035 -0.00038 3.14025 3.13938 -0.00318 -0.00276 3.13983 3.13962 -0.00099 -0.00386 3.14083 3.13658 -0.00192 -3.13113 0.00743 0.00634 -3.13829 -0.00100 3.13663 -3.13539 0.00451 0.00141 3.14131 3.13703 -0.00363 0.00024 -3.14042 -0.00160 3.14036 -3.14149 0.00047 -0.00171 3.14137 3.13895 -0.00116 0.00013 3.14138 3.14135 -0.00059 0.00152 -3.13973 -3.14156 0.00037 1.63407 -1.52902 -0.17199 2.94811 -2.84470 0.27539 -1.16687 0.98285 3.04254 0.59782 2.74754 -1.47595 -2.98773 -0.83801 1.22169 0.92357 3.03096 -1.19058 -0.85707 1.25032 -2.97122 2.75835 -1.41745 0.64420 0.04654 3.11492 -3.11686 -0.04847 -3.08124 0.06758 -0.01125 3.13758 -3.13652 0.00421 -0.00178 3.13895 3.13649 -0.00326 0.00228 -3.13747 0.00026 -3.14133 -3.14046 0.00113 -0.00131 -3.14091 3.13842 -0.00119 0.00075 3.14103 -3.14085 -0.00056 -0.00022 -3.14051 3.13936 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 -0.00006 -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 3.85437 3.58831 4.88598 2.72308 2.67562 2.57179 2.65591 2.04934 2.51657 2.67592 2.56182 2.71430 2.67017 2.61042 2.04956 2.67216 2.71341 2.57757 2.05262 2.05303 2.61092 2.05307 2.05281 2.66123 2.05341 2.50859 2.05011 2.32600 2.70607 2.66790 2.66786 2.63416 2.05309 2.63426 2.05318 2.64254 2.05417 2.64247 2.05417 2.05361 5.24011 2.80565 2.82678 2.83771 2.33935 2.61041 2.06178 2.06752 2.08605 2.06844 2.08413 2.06739 1.91183 2.65397 2.66284 2.65917 2.63050 2.05574 2.63962 2.04173 2.64329 2.05410 2.63868 2.05476 2.05304 2.79545 1.64448 1.70058 2.08724 2.05977 2.13617 2.10977 2.13953 2.03383 2.08998 2.05033 2.14288 2.08283 2.04934 2.15102 2.08025 2.08340 2.11952 2.04355 2.08305 2.15659 2.11311 2.06275 2.10732 2.08600 2.08536 2.11183 2.08662 2.08555 2.11102 2.11014 2.06647 2.10657 2.11024 2.13941 2.03353 2.07867 2.11730 2.08721 2.01764 2.19000 2.07502 2.07520 2.10813 2.10884 2.06621 2.10549 2.08075 2.09695 2.10568 2.08064 2.09687 2.10096 2.08677 2.09545 2.10076 2.08669 2.09574 2.08728 2.09771 2.09820 1.67012 1.73750 1.71409 2.01970 2.12930 2.03936 2.12108 2.01862 2.14327 1.95141 1.94107 1.90863 1.91677 1.87456 1.86830 1.99349 1.91665 1.92811 1.87501 1.87365 1.87223 2.03737 2.25310 1.99069 2.03999 2.16573 2.07744 2.10503 2.08221 2.09594 2.08741 2.08438 2.11139 2.10195 2.08201 2.09923 2.11755 2.07255 2.09309 2.07699 2.10240 2.10380 3.11270 3.15073 3.11384 3.10227 3.15102 2.89750 1.82328 -1.28285 -2.26156 0.91550 1.16976 -1.93798 -1.08533 2.09011 -0.38681 1.64371 -2.56617 2.49583 -1.75683 0.31647 -0.00843 3.13199 3.12986 -0.01290 0.00534 -3.13451 -3.13279 0.01053 0.02799 3.13660 -3.11700 -0.00839 -3.12156 0.01396 0.00874 -3.13893 3.10362 -0.00144 -0.04881 3.12931 -3.13392 0.00595 0.00891 -3.13440 3.13598 -0.00682 0.00023 3.14106 3.13998 -0.00238 -0.00295 3.13985 3.14045 0.00007 -0.00614 3.13422 -3.14153 -0.00116 -0.00328 3.13944 3.14011 -0.00035 -0.00038 3.14024 3.13937 -0.00318 -0.00276 3.13983 3.13962 -0.00099 -0.00386 3.14083 3.13658 -0.00192 -3.13113 0.00743 0.00634 -3.13829 -0.00100 3.13663 -3.13538 0.00452 0.00141 3.14130 3.13702 -0.00364 0.00024 -3.14042 -0.00160 3.14036 -3.14148 0.00048 -0.00171 3.14137 3.13895 -0.00116 0.00012 3.14138 3.14135 -0.00059 0.00152 -3.13973 -3.14156 0.00038 1.63406 -1.52903 -0.17200 2.94810 -2.84472 0.27538 -1.16686 0.98286 3.04256 0.59782 2.74754 -1.47596 -2.98772 -0.83800 1.22169 0.92355 3.03094 -1.19060 -0.85708 1.25031 -2.97122 2.75833 -1.41746 0.64418 0.04650 3.11489 -3.11689 -0.04850 -3.08129 0.06752 -0.01130 3.13752 -3.13653 0.00420 -0.00178 3.13896 3.13650 -0.00325 0.00228 -3.13747 0.00026 -3.14133 -3.14047 0.00113 -0.00131 -3.14091 3.13842 -0.00119 0.00075 3.14103 -3.14085 -0.00056 -0.00022 -3.14050 3.13936 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.005406 0.000744 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.273662e-09 Optimization completed on the basis of negligible forces. -- 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0396 1.8989 2.5856 1.441 1.4159 1.3609 1.4054 1.0845 1.3317 1.416 1.3557 1.4363 1.413 1.3814 1.0846 1.414 1.4359 1.364 1.0862 1.0864 1.3816 1.0864 1.0863 1.4083 1.0866 1.3275 1.0849 1.2309 1.432 1.4118 1.4118 1.3939 1.0864 1.394 1.0865 1.3984 1.087 1.3983 1.087 1.0867 2.7729 1.4847 1.4959 1.5017 1.2379 1.3814 1.091 1.0941 1.1039 1.0946 1.1029 1.094 1.0117 1.4044 1.4091 1.4072 1.392 1.0879 1.3968 1.0804 1.3988 1.087 1.3963 1.0873 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 160.1682 94.2211 97.4348 119.5899 118.0163 122.3935 120.8809 122.5861 116.53 119.747 117.4751 122.7779 119.3371 117.4185 123.2443 119.1895 119.3702 121.4393 117.0868 119.3498 123.5633 121.0726 118.1867 120.7407 119.5188 119.4822 120.9989 119.5546 119.493 120.9524 120.9021 118.4003 120.6976 120.9079 122.5791 116.5127 119.099 121.3126 119.5882 115.6021 125.4779 118.8898 118.9003 120.7868 120.8277 118.385 120.6356 119.2179 120.1464 120.6463 119.2116 120.1421 120.3763 119.563 120.0606 120.3645 119.5583 120.0771 119.5922 120.1899 120.2179 95.6916 99.5513 98.2097 115.7203 121.9998 116.8464 121.5288 115.6586 122.8005 111.8077 111.2152 109.3564 109.8227 107.4043 107.0457 114.219 109.816 110.4726 107.4303 107.352 107.2707 116.7327 129.0929 114.0579 116.8829 124.0872 119.0286 120.6096 119.302 120.0884 119.5998 119.4263 120.9738 120.4327 119.2903 120.277 121.3266 118.7482 119.9251 119.0026 120.4585 120.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 24 1 1 24 24 25 37 24 25 25 26 38 25 26 20 49 11 20 49 -1 -1 -1 -2 -2 178.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5229 178.4113 177.7476 180.5397 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 24 24 37 37 22 22 37 37 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 22 22 22 22 26 26 26 26 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 104.4707 -73.4977 -129.578 52.4535 66.9341 -111.1273 -62.2657 119.6728 -22.1603 94.1802 -147.0289 143.0026 -100.657 18.1339 -0.4828 179.4499 179.3279 -0.7393 0.3063 -179.5942 -179.4958 0.6037 1.6032 179.7138 -178.5916 -0.4811 -178.8518 0.8 0.501 -179.8472 177.8248 -0.0827 -2.796 179.2965 -179.5607 0.3409 0.5103 -179.5881 179.6789 -0.3905 0.0128 179.9691 179.9072 -0.1365 -0.169 179.9004 179.9348 0.0041 -0.3519 179.5776 -179.9963 -0.0667 -0.188 179.8769 179.9149 -0.0202 -0.0217 179.9229 179.8731 -0.1823 -0.1579 179.8988 179.8869 -0.0564 -0.221 179.9561 179.7131 -0.1098 -179.4004 0.4255 0.3631 -179.811 -0.0575 179.7157 -179.6445 0.2586 0.0806 179.9837 179.7388 -0.2081 0.0139 -179.9331 -0.0919 179.9293 -179.9941 0.0271 -0.0978 179.9872 179.8487 -0.0663 0.0075 179.9878 179.9862 -0.0335 0.0871 -179.8932 -179.9984 0.0213 93.6254 -87.6063 -9.8542 168.914 -162.9896 15.7787 -66.8567 56.3133 174.325 34.2526 157.4225 -84.5658 -171.1841 -48.0142 69.9975 52.9165 173.6612 -68.2151 -49.1066 71.6381 -170.2382 158.0416 -81.2138 36.9099 2.6663 178.4719 -178.5828 -2.7772 -176.5422 3.8721 -0.6445 179.7698 -179.7094 0.2412 -0.1018 179.8488 179.7079 -0.1866 0.1305 -179.764 0.015 -179.9849 -179.9353 0.0648 -0.0748 -179.961 179.818 -0.0682 0.0427 179.9679 -179.9574 -0.0322 -0.0126 -179.9377 179.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.0912911 0.0582254 0.0417563 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4399,.6404,-1.5736;-.6219,-2.2416,-1.8425;-1.1647,-1.593,.3166;-.2079,-1.859,-3.1686;-.8482,-3.6078,-1.5475;-1.4227,-2.9219,.6947;-1.2648,-.782,1.0296;-.0215,-2.8524,-4.1604;-.6541,-4.5913,-2.5761;-1.2612,-3.9304,-.2353;-1.7384,-3.1342,1.7104;.3944,-2.4153,-5.4393;-.2559,-4.2298,-3.8296;.3733,-.1551,-4.6172;-.8324,-5.6339,-2.3293;-1.4459,-4.9684,.0271;.5941,-1.0673,-5.6672;.5513,-3.1448,-6.229;-.1094,-4.9789,-4.6026;.512,.9122,-4.7667;.9136,-.7007,-6.6369;-.7771,-1.2596,-.913;-.0146,-.5385,-3.4069;-.7795,2.4139,-2.1611;-1.0297,3.5412,-2.5873;-1.3385,4.849,-3.0821;-1.9751,5.8019,-2.2576;-1.0191,5.2151,-4.4077;-2.2808,7.0716,-2.7447;-2.2273,5.5344,-1.2352;-1.3262,6.4875,-4.8871;-.5299,4.4918,-5.0543;-1.9586,7.4209,-4.0599;-2.7723,7.7913,-2.0951;-1.0721,6.7506,-5.9107;-2.1985,8.4116,-4.4366;1.1708,1.2314,.3607;3.2802,1.4319,2.1494;2.7927,.3749,3.071;4.4077,1.0384,1.2486;3.1488,2.8924,2.473;3.1669,-.8003,2.9639;1.9246,.7967,4.0592;4.3375,-.007,.9443;4.4501,1.6804,.3637;5.3647,1.1626,1.7846;2.1471,3.1922,2.7966;3.8509,3.1611,3.28;3.4064,3.502,1.6019;1.6623,1.7737,4.0479;1.2776,.0417,5.051;.3791,.7296,5.8908;1.4814,-1.3361,5.2519;-.2998,.0582,6.9037;.2201,1.7952,5.7411;.7913,-1.9941,6.2727;2.1717,-1.8691,4.6142;-.0997,-1.3117,7.1035;-.9881,.6098,7.5388;.9597,-3.0586,6.416;-.629,-1.836,7.8942;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 0.0913099 0.0583817 0.0415947 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= 595 595 595 595 595 MxSgAt= 61 MxSgA2= 61. -10.24532 -10.24204 -10.23996 -10.23590 -10.22934 -10.21732 -10.21593 -10.21578 -10.21385 -10.21160 -10.20403 -10.20307 -10.20151 -10.20040 -10.19981 -10.18194 -10.18189 -10.18125 -10.18091 -10.18079 -10.17998 -10.17993 -10.17980 -10.17492 -10.17396 -10.17365 -10.16494 -10.15509 -10.14701 -4.56378 -2.87688 -2.85827 -2.83536 -1.02418 -0.98522 -0.95881 -0.93112 -0.86253 -0.85251 -0.84115 -0.82147 -0.81642 -0.79093 -0.76639 -0.76245 -0.75854 -0.74114 -0.74078 -0.73668 -0.72512 -0.69729 -0.68880 -0.67070 -0.65994 -0.64969 -0.64655 -0.61675 -0.61118 -0.60702 -0.59891 -0.58503 -0.56667 -0.55199 -0.54673 -0.52743 -0.52720 -0.52412 -0.49638 -0.49520 -0.48337 -0.48116 -0.47378 -0.46773 -0.44908 -0.44619 -0.44571 -0.44161 -0.43844 -0.43601 -0.43377 -0.42915 -0.42765 -0.42068 -0.41912 -0.41605 -0.41425 -0.40836 -0.40746 -0.40471 -0.39738 -0.39245 -0.38155 -0.37835 -0.37244 -0.36859 -0.36810 -0.35964 -0.35556 -0.35491 -0.35063 -0.34969 -0.34083 -0.33995 -0.33838 -0.33397 -0.32656 -0.31975 -0.31329 -0.31136 -0.30450 -0.29795 -0.29269 -0.28974 -0.27219 -0.25761 -0.25047 -0.25028 -0.24928 -0.24727 -0.24420 -0.23979 -0.23948 -0.22742 -0.21369 -0.20952 -0.08140 -0.07205 -0.06564 -0.02259 -0.01985 -0.00478 0.00112 0.00159 0.00650 0.00824 0.02510 0.04266 0.05086 0.05381 0.06700 0.07391 0.07713 0.08210 0.08493 0.09695 0.10353 0.10970 0.11161 0.11619 0.12003 0.12627 0.13467 0.14336 0.15070 0.15752 0.15896 0.16457 0.16577 0.16871 0.16989 0.17575 0.17676 0.17917 0.18271 0.18461 0.18781 0.19302 0.19497 0.19765 0.19833 0.20176 0.20358 0.21030 0.21327 0.21461 0.22669 0.23374 0.23547 0.23914 0.24392 0.25344 0.25894 0.26282 0.26510 0.27593 0.27770 0.28071 0.28421 0.28997 0.29799 0.30667 0.30992 0.31144 0.31562 0.32285 0.32441 0.32948 0.33569 0.33963 0.34747 0.34989 0.35918 0.36131 0.37134 0.38172 0.39493 0.40778 0.42169 0.43292 0.45544 0.45845 0.47457 0.47481 0.48540 0.49256 0.50331 0.51048 0.51378 0.51696 0.51955 0.52200 0.52464 0.52523 0.53089 0.53631 0.53859 0.54866 0.54930 0.55121 0.55301 0.55645 0.56254 0.56863 0.57392 0.57797 0.57895 0.58244 0.58257 0.58502 0.58893 0.59525 0.59654 0.59759 0.59842 0.59994 0.60310 0.60732 0.61085 0.61425 0.61699 0.62136 0.62181 0.62637 0.62731 0.62950 0.63117 0.63912 0.64576 0.64957 0.65213 0.65472 0.65743 0.66147 0.66307 0.66541 0.67123 0.67460 0.68067 0.68824 0.70749 0.71770 0.71873 0.72740 0.73355 0.74018 0.74981 0.75582 0.76802 0.76952 0.77394 0.78088 0.79025 0.79359 0.80946 0.81814 0.82087 0.82348 0.82815 0.82920 0.83572 0.83847 0.84192 0.84690 0.84761 0.84790 0.85032 0.85306 0.85669 0.85751 0.86686 0.87117 0.87249 0.87690 0.88153 0.89277 0.90215 0.91014 0.91249 0.91633 0.91725 0.91934 0.92350 0.93103 0.93398 0.93971 0.95066 0.95283 0.95616 0.95667 0.95894 0.96705 0.97245 0.97944 0.98652 0.99388 0.99644 1.00048 1.01300 1.02689 1.02857 1.03666 1.04214 1.05199 1.05377 1.06663 1.07473 1.08669 1.09380 1.09504 1.10607 1.11264 1.12008 1.12354 1.13345 1.13600 1.15163 1.15719 1.16220 1.17503 1.17829 1.18718 1.20004 1.20052 1.20768 1.21050 1.22028 1.22631 1.23003 1.23662 1.24509 1.25306 1.25429 1.25994 1.26689 1.27237 1.28943 1.30055 1.31834 1.32583 1.33979 1.35235 1.36144 1.36761 1.38230 1.38713 1.39997 1.40183 1.42321 1.42617 1.42802 1.43403 1.43684 1.43796 1.44008 1.44728 1.45291 1.45960 1.46131 1.46517 1.46736 1.47032 1.47389 1.47833 1.48272 1.49313 1.49423 1.49762 1.51225 1.51374 1.51383 1.51794 1.51885 1.54269 1.54692 1.57207 1.59987 1.60796 1.61876 1.62843 1.64110 1.65390 1.69475 1.72755 1.72848 1.74169 1.75517 1.77358 1.78204 1.78828 1.79167 1.80294 1.80657 1.81491 1.81563 1.82334 1.82626 1.82769 1.83042 1.84374 1.85008 1.85757 1.86590 1.88719 1.89665 1.90652 1.90869 1.91969 1.92725 1.92807 1.93259 1.94831 1.95122 1.95853 1.96147 1.97007 1.97460 1.97950 1.98403 1.98537 1.98710 1.98990 1.99505 2.00143 2.03478 2.03811 2.04051 2.05639 2.06146 2.06998 2.07324 2.09083 2.09967 2.10702 2.12232 2.12328 2.14496 2.14556 2.14620 2.14646 2.15313 2.16044 2.17155 2.17176 2.17979 2.18558 2.19600 2.20789 2.21304 2.21878 2.22594 2.23898 2.24973 2.25731 2.27021 2.27098 2.28370 2.29202 2.29511 2.29593 2.30282 2.31194 2.31204 2.31546 2.32419 2.32702 2.33688 2.35230 2.36868 2.39032 2.39140 2.40691 2.43349 2.47747 2.48363 2.49209 2.50194 2.51983 2.55276 2.56248 2.56949 2.59199 2.59510 2.59999 2.60423 2.60671 2.61899 2.62021 2.62540 2.63981 2.65013 2.65066 2.66524 2.69051 2.69688 2.70041 2.70884 2.71328 2.71806 2.72498 2.73388 2.73850 2.74501 2.74562 2.75261 2.76458 2.79663 2.80185 2.81601 2.82656 2.83343 2.84223 2.85660 2.87174 2.87445 2.87874 2.92197 2.92858 2.98019 2.99422 3.01068 3.03615 3.09297 3.10157 3.10762 3.15723 3.31829 3.32315 3.33731 3.42096 3.43379 3.49070 3.50115 3.59470 7.32835 57.45208 57.54993 57.61772 78.40081 -19.10844 -14.37653 -14.36350 -14.36072 -10.28155 -10.24533 -10.24204 -10.23996 -10.23591 -10.22917 -10.22473 -10.21730 -10.21590 -10.21385 -10.21161 -10.20398 -10.20304 -10.20148 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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= 592 593 593 593 593 MxSgAt= 61 MxSgA2= 61. 1 0.6143 Using compressed storage, NAtomX= 61. Will process 62 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 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= 671086880 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 183 vectors produced by pass 0 Test12= 1.15D-11 1.00D-08 XBig12= 3.69D-01 1.37D-01. AX will form 96 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 1.15D-11 1.00D-08 XBig12= 1.09D-01 7.20D-02. 182 vectors produced by pass 2 Test12= 1.15D-11 1.00D-08 XBig12= 1.87D-03 6.84D-03. 180 vectors produced by pass 3 Test12= 1.15D-11 1.00D-08 XBig12= 1.17D-05 3.47D-04. 180 vectors produced by pass 4 Test12= 1.15D-11 1.00D-08 XBig12= 7.25D-08 2.39D-05. 147 vectors produced by pass 5 Test12= 1.15D-11 1.00D-08 XBig12= 4.76D-10 1.93D-06. 37 vectors produced by pass 6 Test12= 1.15D-11 1.00D-08 XBig12= 2.42D-12 1.28D-07. 1 vectors produced by pass 7 Test12= 1.15D-11 1.00D-08 XBig12= 1.47D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1093 with 186 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 616.407 3.042 769.744 73.676 -65.988 960.105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00004 -0.00151 -0.00044 -0.00130 0.00045 0.00117 0.00050 0.00057 0.00012 0.00003 0.00013 -0.00010 0.00009 -0.00082 0.00006 0.00000 0.00100 0.00001 0.00007 0.00036 0.00012 0.03607 0.03934 0.07376 0.02039 0.00159 -0.00061 -0.00021 -0.00009 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.11014 0.01583 0.01676 0.01659 -0.01697 -0.00535 -0.00246 -0.00505 -0.01668 -0.00462 -0.01637 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0.164 16 H 1 0.7374 0.666 -0.1122 0.5795 -0.5386 0.6117 -0.347 0.5161 0.7831 -0.0019 -0.0016 0.0036 -0.257 -0.22 0.477 -0.092 -0.078 0.17 -0.086 -0.073 0.159 17 C 13 0.9421 -0.0813 0.3253 0.2719 0.7528 -0.5994 -0.1961 0.6532 0.7313 -4.0E-4 -3.0E-4 7.0E-4 -0.226 -0.154 0.38 -0.08 -0.055 0.135 -0.075 -0.051 0.127 18 H 1 0.792 -0.1323 0.596 -0.5911 -0.4106 0.6943 -0.1528 0.9022 0.4034 -4.0E-4 -2.0E-4 6.0E-4 -0.21 -0.133 0.343 -0.075 -0.047 0.122 -0.07 -0.044 0.114 19 H 1 0.9055 0.2334 0.3544 -0.2552 0.9668 0.0155 -0.339 -0.1045 0.935 -0.0027 -0.0016 0.0043 -1.415 -0.873 2.287 -0.505 -0.311 0.816 -0.472 -0.291 0.763 20 H 1 0.9398 0.0226 0.3411 0.0427 0.9823 -0.1826 -0.3392 0.1861 0.9221 -7.0E-4 -5.0E-4 0.0011 -0.369 -0.242 0.611 -0.132 -0.086 0.218 -0.123 -0.081 0.204 21 H 1 -0.284 0.2942 0.9126 0.9328 -0.1355 0.334 0.2219 0.9461 -0.236 -0.0394 -0.0322 0.0715 -1.519 -1.24 2.759 -0.542 -0.443 0.984 -0.507 -0.414 0.92 22 N 14 0.2998 0.7204 -0.6254 0.9386 -0.1054 0.3285 -0.1708 0.6855 0.7078 -0.0408 -0.0336 0.0744 -1.572 -1.296 2.868 -0.561 -0.462 1.023 -0.524 -0.432 0.957 23 N 14 0.9447 0.2866 -0.1593 0.0188 0.4377 0.8989 -0.3274 0.8522 -0.4082 -0.03 -0.0246 0.0546 -4.025 -3.295 7.32 -1.436 -1.176 2.612 -1.343 -1.099 2.442 24 C 13 -0.3045 0.281 0.9101 0.9027 -0.2198 0.3699 0.304 0.9342 -0.1867 -0.0262 -0.0099 0.0361 -3.517 -1.332 4.849 -1.255 -0.475 1.73 -1.173 -0.444 1.617 25 C 13 0.8048 -0.1212 -0.5811 0.5913 0.2497 0.7668 -0.0521 0.9607 -0.2726 -0.0025 -0.0015 0.004 -0.337 -0.195 0.532 -0.12 -0.069 0.19 -0.112 -0.065 0.177 26 C 13 0.9523 0.1175 0.2815 -0.2819 -0.0137 0.9593 -0.1166 0.993 -0.0201 -9.0E-4 -3.0E-4 0.0012 -0.119 -0.041 0.16 -0.042 -0.015 0.057 -0.04 -0.014 0.053 27 C 13 0.8355 0.5231 0.1684 -0.5346 0.7025 0.4698 0.1274 -0.4825 0.8666 -0.0018 -3.0E-4 0.002 -0.237 -0.035 0.272 -0.085 -0.012 0.097 -0.079 -0.012 0.091 28 C 13 0.6152 0.1741 0.7689 0.7523 0.162 -0.6386 -0.2357 0.9713 -0.0313 -2.0E-4 -2.0E-4 4.0E-4 -0.031 -0.027 0.058 -0.011 -0.01 0.021 -0.01 -0.009 0.019 29 C 13 0.7302 0.3328 0.5966 -0.4998 -0.335 0.7987 -0.4657 0.8815 0.0783 -7.0E-4 -6.0E-4 0.0014 -0.394 -0.333 0.727 -0.141 -0.119 0.26 -0.131 -0.111 0.243 30 H 1 0.9999 0.0137 -0.0105 0.004 0.4097 0.9122 -0.0168 0.9121 -0.4096 -3.0E-4 -3.0E-4 6.0E-4 -0.045 -0.038 0.082 -0.016 -0.013 0.029 -0.015 -0.013 0.027 31 C 13 0.8808 0.0429 0.4715 -0.4042 0.5868 0.7017 0.2466 0.8086 -0.5341 -8.0E-4 -4.0E-4 0.0012 -0.434 -0.227 0.661 -0.155 -0.081 0.236 -0.145 -0.076 0.22 32 H 1 -0.6389 0.0993 0.7629 0.7676 0.0159 0.6408 0.0515 0.9949 -0.0864 -3.0E-4 -1.0E-4 3.0E-4 -0.038 -0.008 0.046 -0.014 -0.003 0.016 -0.013 -0.003 0.015 33 C 13 0.6494 0.2232 0.7269 0.6877 0.2355 -0.6867 -0.3245 0.9459 -6.0E-4 -2.0E-4 -1.0E-4 4.0E-4 -0.118 -0.078 0.196 -0.042 -0.028 0.07 -0.039 -0.026 0.065 34 H 1 0.6692 0.2045 0.7143 0.719 -0.4207 -0.5532 0.1874 0.8838 -0.4286 -2.0E-4 -1.0E-4 4.0E-4 -0.125 -0.073 0.198 -0.044 -0.026 0.071 -0.042 -0.024 0.066 35 H 1 0.7432 0.2481 0.6213 -0.6589 0.1104 0.7441 -0.116 0.9624 -0.2455 -2.0E-4 -1.0E-4 3.0E-4 -0.081 -0.06 0.14 -0.029 -0.021 0.05 -0.027 -0.02 0.047 36 H 1 -0.5815 -0.4937 0.6466 -0.3683 0.8684 0.3319 0.7254 0.0452 0.6868 -0.0191 -0.0186 0.0377 -2.565 -2.488 5.054 -0.915 -0.888 1.803 -0.856 -0.83 1.686 37 Br 79 0.7443 0.0549 0.6656 0.3442 0.8225 -0.4527 -0.5723 0.566 0.5934 -0.6543 0.3264 0.3278 -87.796 43.804 43.992 -31.328 15.63 15.697 -29.286 14.611 14.674 38 C 13 0.5716 0.8004 -0.1807 0.6183 -0.5649 -0.5464 0.5394 -0.2006 0.8178 -0.0294 0.0057 0.0237 -3.949 0.769 3.18 -1.409 0.274 1.135 -1.317 0.256 1.061 39 C 13 0.8712 -0.1586 -0.4646 0.4885 0.1854 0.8526 0.0491 0.9698 -0.239 -0.0101 0.0018 0.0083 -1.36 0.244 1.116 -0.485 0.087 0.398 -0.454 0.081 0.372 40 C 13 0.0554 0.9424 0.3299 0.7724 -0.2498 0.5839 -0.6327 -0.2224 0.7418 -0.0106 0.0018 0.0088 -1.426 0.243 1.183 -0.509 0.087 0.422 -0.476 0.081 0.395 41 C 13 0.8466 0.2895 0.4466 -0.3826 0.9144 0.1326 -0.37 -0.2831 0.8848 -0.3395 0.1605 0.1791 24.568 -11.612 -12.956 8.766 -4.143 -4.623 8.195 -3.873 -4.322 42 O 17 0.8413 0.1963 0.5036 -0.4075 -0.3817 0.8296 -0.3551 0.9032 0.2412 -0.0716 0.0311 0.0406 -2.762 1.198 1.564 -0.986 0.427 0.558 -0.921 0.4 0.522 43 N 14 -0.5026 0.5974 0.6248 0.2106 0.7856 -0.5818 0.8385 0.1608 0.5207 -0.0106 0.0039 0.0067 -5.682 2.107 3.575 -2.027 0.752 1.276 -1.895 0.703 1.192 44 H 1 -0.5295 -0.1434 0.8361 -0.0863 0.9896 0.1151 0.8439 0.0112 0.5364 -0.0111 0.0043 0.0068 -5.931 2.303 3.629 -2.116 0.822 1.295 -1.978 0.768 1.21 45 H 1 0.9529 -0.0845 -0.2914 0.3015 0.3723 0.8778 -0.0344 0.9242 -0.3803 -0.0095 0.004 0.0056 -5.082 2.112 2.97 -1.814 0.754 1.06 -1.695 0.705 0.991 46 H 1 -0.5106 0.8143 0.2759 -0.421 -0.5166 0.7456 0.7497 0.2646 0.6066 -0.0108 0.0043 0.0065 -5.75 2.269 3.48 -2.052 0.81 1.242 -1.918 0.757 1.161 47 H 1 0.205 0.8613 0.465 0.6289 -0.4799 0.6117 0.75 0.167 -0.64 -0.0096 0.0037 0.0058 -5.097 1.984 3.113 -1.819 0.708 1.111 -1.7 0.662 1.038 48 H 1 0.0319 0.9673 -0.2517 0.7862 -0.1797 -0.5913 0.6172 0.179 0.7662 -0.0107 0.0047 0.006 -5.728 2.508 3.221 -2.044 0.895 1.149 -1.911 0.837 1.074 49 H 1 0.7051 -0.3985 -0.5865 0.1133 0.8798 -0.4616 0.7 0.259 0.6655 -0.0063 4.0E-4 0.0059 -3.351 0.212 3.139 -1.196 0.076 1.12 -1.118 0.071 1.047 50 H 1 -0.5604 -0.3537 0.7489 -0.3763 0.9142 0.1502 0.7379 0.1976 0.6454 -0.0076 -0.0033 0.0109 -1.022 -0.447 1.469 -0.365 -0.159 0.524 -0.341 -0.149 0.49 51 C 13 0.7176 0.2237 0.6595 -0.648 -0.1324 0.75 -0.2551 0.9656 -0.05 -0.0121 0.0051 0.007 -1.626 0.69 0.936 -0.58 0.246 0.334 -0.543 0.23 0.312 52 C 13 0.6963 0.2539 0.6713 -0.4941 -0.5089 0.7049 -0.5206 0.8225 0.2289 -0.0118 0.0044 0.0073 -1.58 0.596 0.983 -0.564 0.213 0.351 -0.527 0.199 0.328 53 C 13 -0.5063 -0.4644 0.7267 -0.4535 0.8601 0.2336 0.7335 0.2113 0.646 -0.0036 -0.0026 0.0062 -0.486 -0.348 0.834 -0.173 -0.124 0.298 -0.162 -0.116 0.278 54 C 13 0.7426 -0.428 -0.5151 0.2988 0.9001 -0.3171 0.5993 0.0816 0.7963 -0.0011 -2.0E-4 0.0012 -0.566 -0.08 0.647 -0.202 -0.029 0.231 -0.189 -0.027 0.216 55 H 1 -0.5645 -0.349 0.748 -0.3783 0.9148 0.1413 0.7336 0.2033 0.6485 -0.004 -0.0024 0.0064 -0.531 -0.325 0.856 -0.189 -0.116 0.305 -0.177 -0.108 0.286 56 C 13 -0.4827 -0.5679 0.6667 -0.5163 0.7994 0.3072 0.7074 0.1959 0.6791 -0.0029 8.0E-4 0.0021 -1.539 0.407 1.132 -0.549 0.145 0.404 -0.513 0.136 0.378 57 H 1 0.7652 0.2187 0.6055 -0.4868 -0.4188 0.7666 -0.4212 0.8814 0.214 -0.0133 0.006 0.0073 -1.788 0.811 0.978 -0.638 0.289 0.349 -0.597 0.27 0.326 58 C 13 -0.6039 -0.5054 0.6163 -0.5528 0.8226 0.133 0.5742 0.2604 0.7762 -5.0E-4 1.0E-4 5.0E-4 -0.289 0.032 0.257 -0.103 0.011 0.092 -0.096 0.011 0.086 59 H 1 -0.5964 -0.4559 0.6606 -0.2696 0.889 0.3701 0.756 -0.0427 0.6532 -8.0E-4 3.0E-4 6.0E-4 -0.447 0.14 0.307 -0.159 0.05 0.109 -0.149 0.047 0.102 60 H 1 -8.70115826e-01 -3.79813392e+00 -1.48670763e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 29 6 6 6 6 6 1 6 6 6 1 6 6 6 1 1 6 1 1 1 1 7 7 6 6 6 6 6 6 1 6 1 6 1 1 1 35 6 6 6 6 8 7 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000075577 0.000231593 -0.000049549 -0.000011080 0.000001460 0.000083551 0.000045022 -0.000023044 -0.000045610 0.000027393 -0.000030420 -0.000001679 0.000006487 -0.000043034 0.000008940 0.000015783 -0.000007815 -0.000018394 -0.000033603 -0.000011561 0.000004142 -0.000037290 0.000026459 -0.000021227 -0.000041401 -0.000005892 -0.000010052 -0.000030563 0.000038019 -0.000010559 -0.000008229 0.000000903 0.000000250 -0.000000873 -0.000005795 -0.000027441 -0.000020669 0.000009713 0.000037049 0.000012716 0.000003475 0.000007740 -0.000007112 -0.000000064 0.000017405 -0.000001244 -0.000004636 -0.000008528 -0.000007672 -0.000001040 0.000006471 -0.000005419 0.000014528 0.000001596 -0.000007106 0.000004520 -0.000001515 -0.000001759 -0.000000029 -0.000009951 0.000001051 -0.000001833 -0.000001930 0.000153216 -0.000042486 -0.000216662 -0.000027118 0.000019481 0.000130658 -0.000170654 -0.000191094 -0.000045806 -0.000029553 0.000134181 0.000042096 0.000033890 -0.000036700 -0.000018660 0.000011823 0.000018948 0.000007505 -0.000018318 0.000024308 -0.000001443 0.000029984 -0.000003246 -0.000006095 0.000007955 -0.000000867 0.000015786 0.000000407 -0.000003384 0.000008446 0.000013852 -0.000009854 0.000002601 -0.000000245 0.000022480 -0.000028210 0.000013120 -0.000000093 0.000011338 0.000014213 0.000000003 0.000001355 0.000011015 0.000004073 0.000006913 0.000225471 -0.000080619 0.000223232 0.000049872 -0.000014681 0.000003739 -0.000215315 -0.000020645 0.000067235 -0.000106138 0.000010953 0.000014691 0.000092220 -0.000080303 -0.000043220 0.000107821 -0.000062804 -0.000127882 0.000320684 -0.000216186 -0.000002975 -0.000000826 -0.000036625 -0.000043691 0.000054887 -0.000038382 -0.000005439 -0.000023239 -0.000030067 0.000036860 -0.000174339 0.000017214 0.000005074 0.000024790 -0.000040631 0.000010820 -0.000012782 0.000007847 -0.000006155 -0.000295519 0.000454649 0.000000580 -0.000037880 -0.000016936 -0.000040313 -0.000043376 0.000021237 0.000038482 -0.000002733 -0.000007376 -0.000050078 0.000020938 0.000007830 -0.000004554 0.000074141 -0.000065741 0.000036419 -0.000014906 0.000006544 -0.000009404 -0.000039580 0.000071451 0.000041056 -0.000015459 -0.000019351 -0.000009018 -0.000007202 -0.000008396 0.000000671 0.000013761 0.000001137 -0.000010412 -0.000008886 0.000008624 0.000003751 0.000454649 0.000074555 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.6203 0.6208 0.6208 0.6208 0.6185 0.6203 0.6214 0.6199 0.6210 0.6207 0.6197 0.6203 0.6201 open 1 1 1 -1608.50508173260 -1608.50508464755 -0.000002914950 -1608.50508468962 -0.000000042071 -1608.50508469036 -0.000000000739 -1608.50508469308 -0.000000002726 -1608.50508469378 -0.000000000698 -1608.50508469380 -0.000000000015 -1608.50508469395 -0.000000000153 -1608.50508469399 -0.000000000045 -1608.50508469396 0.000000000037 -1608.50508469401 -0.000000000051 -1608.50508469397 0.000000000033 -1608.50508469 12 0.6201 1.522205394828e+03 -1.090709925574e+04 4.201951876289e+03 Using DIIS extrapolation, IDIIS= 10. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 671088640 MDV= 670329599 LenX= 670329599 LenY= 669956889 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. Level shift goal 0.100 maximum shift 0.100. No special actions if energy rises. Dynamic level shift is on during FON iterations. Fock matrices will be formed incrementally for 20 cycles. 0.6201 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00004 -0.00152 -0.00047 -0.00131 0.00047 0.00118 0.00051 0.00057 0.00012 0.00002 0.00013 -0.00010 0.00009 -0.00082 0.00006 0.00000 0.00101 0.00001 0.00007 0.00037 0.00012 0.03647 0.03979 0.07347 0.02044 0.00141 -0.00041 -0.00035 -0.00025 -0.00002 -0.00021 -0.00002 0.00031 0.00001 0.00001 -0.00003 -0.00001 -0.11029 0.01596 0.01689 0.01673 -0.01711 -0.00541 -0.00259 -0.00495 -0.01683 -0.00467 -0.01649 -0.00275 0.00055 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AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4399,.6404,-1.5736;-.6219,-2.2416,-1.8425;-1.1647,-1.593,.3166;-.2079,-1.859,-3.1686;-.8482,-3.6078,-1.5475;-1.4227,-2.9219,.6947;-1.2648,-.782,1.0296;-.0215,-2.8524,-4.1604;-.6541,-4.5913,-2.5761;-1.2612,-3.9304,-.2353;-1.7384,-3.1342,1.7104;.3944,-2.4153,-5.4393;-.2559,-4.2298,-3.8296;.3733,-.1551,-4.6172;-.8324,-5.6339,-2.3293;-1.4459,-4.9684,.0271;.5941,-1.0673,-5.6672;.5513,-3.1448,-6.229;-.1094,-4.9789,-4.6026;.512,.9122,-4.7667;.9136,-.7007,-6.6369;-.7771,-1.2596,-.913;-.0146,-.5385,-3.4069;-.7795,2.4139,-2.1611;-1.0297,3.5411,-2.5873;-1.3385,4.849,-3.0821;-1.9751,5.8019,-2.2576;-1.0191,5.2151,-4.4077;-2.2808,7.0716,-2.7448;-2.2273,5.5344,-1.2352;-1.3262,6.4875,-4.8871;-.5299,4.4918,-5.0543;-1.9586,7.4209,-4.0599;-2.7723,7.7913,-2.095;-1.0721,6.7506,-5.9107;-2.1985,8.4116,-4.4366;1.1708,1.2314,.3607;3.2802,1.4319,2.1494;2.7927,.3749,3.071;4.4077,1.0384,1.2486;3.1488,2.8924,2.473;3.1669,-.8003,2.9639;1.9246,.7967,4.0592;4.3375,-.007,.9443;4.4501,1.6804,.3637;5.3647,1.1626,1.7846;2.1471,3.1922,2.7966;3.8509,3.1611,3.28;3.4064,3.502,1.6019;1.6623,1.7737,4.0479;1.2776,.0417,5.051;.3791,.7296,5.8908;1.4814,-1.3361,5.2519;-.2998,.0582,6.9037;.2201,1.7952,5.7411;.7913,-1.9941,6.2727;2.1717,-1.8691,4.6142;-.0997,-1.3117,7.1035;-.9881,.6098,7.5388;.9597,-3.0586,6.416;-.629,-1.836,7.8942;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 Gaussian 09 GINC-G4NODER17 ROOT Title ES64L-G09RevD.01 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4399,.6404,-1.5736;-.6219,-2.2416,-1.8425;-1.1647,-1.593,.3166;-.2079,-1.859,-3.1686;-.8482,-3.6078,-1.5475;-1.4227,-2.9219,.6947;-1.2648,-.782,1.0296;-.0215,-2.8524,-4.1604;-.6541,-4.5913,-2.5761;-1.2612,-3.9304,-.2353;-1.7384,-3.1342,1.7104;.3944,-2.4153,-5.4393;-.2559,-4.2298,-3.8296;.3733,-.1551,-4.6172;-.8324,-5.6339,-2.3293;-1.4459,-4.9684,.0271;.5941,-1.0673,-5.6672;.5513,-3.1448,-6.229;-.1094,-4.9789,-4.6026;.512,.9122,-4.7667;.9136,-.7007,-6.6369;-.7771,-1.2596,-.913;-.0146,-.5385,-3.4069;-.7795,2.4139,-2.1611;-1.0297,3.5412,-2.5873;-1.3385,4.849,-3.0821;-1.9751,5.8019,-2.2576;-1.0191,5.2151,-4.4077;-2.2808,7.0716,-2.7447;-2.2273,5.5344,-1.2352;-1.3262,6.4875,-4.8871;-.5299,4.4918,-5.0543;-1.9586,7.4209,-4.0599;-2.7723,7.7913,-2.0951;-1.0721,6.7506,-5.9107;-2.1985,8.4116,-4.4366;1.1708,1.2314,.3607;3.2802,1.4319,2.1494;2.7927,.3749,3.071;4.4077,1.0384,1.2486;3.1488,2.8924,2.473;3.1669,-.8003,2.9639;1.9246,.7967,4.0592;4.3375,-.007,.9443;4.4501,1.6804,.3637;5.3647,1.1626,1.7846;2.1471,3.1922,2.7966;3.8509,3.1611,3.28;3.4064,3.502,1.6019;1.6623,1.7737,4.0479;1.2776,.0417,5.051;.3791,.7296,5.8908;1.4814,-1.3361,5.2519;-.2998,.0582,6.9037;.2201,1.7952,5.7411;.7913,-1.9941,6.2727;2.1717,-1.8691,4.6142;-.0997,-1.3117,7.1035;-.9881,.6098,7.5388;.9597,-3.0586,6.416;-.629,-1.836,7.8942;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 Title Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "os_ts_xat_52.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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0396 1.8989 2.5856 1.441 1.4159 1.3609 1.4054 1.0845 1.3317 1.416 1.3557 1.4363 1.413 1.3814 1.0846 1.414 1.4359 1.364 1.0862 1.0864 1.3816 1.0864 1.0863 1.4083 1.0866 1.3275 1.0849 1.2309 1.432 1.4118 1.4118 1.3939 1.0864 1.394 1.0865 1.3984 1.087 1.3983 1.087 1.0867 2.7729 1.4847 1.4959 1.5017 1.2379 1.3814 1.091 1.0941 1.1039 1.0946 1.1029 1.094 1.0117 1.4044 1.4091 1.4072 1.392 1.0879 1.3968 1.0804 1.3988 1.087 1.3963 1.0873 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 160.1682 94.2211 97.4348 119.5899 118.0163 122.3935 120.8809 122.5861 116.53 119.747 117.4751 122.7779 119.3371 117.4185 123.2443 119.1895 119.3702 121.4393 117.0868 119.3498 123.5633 121.0726 118.1867 120.7407 119.5188 119.4822 120.9989 119.5546 119.493 120.9524 120.9021 118.4003 120.6976 120.9079 122.5791 116.5127 119.099 121.3126 119.5882 115.6021 125.4779 118.8898 118.9003 120.7868 120.8277 118.385 120.6356 119.2179 120.1464 120.6463 119.2116 120.1421 120.3763 119.563 120.0606 120.3645 119.5583 120.0771 119.5922 120.1899 120.2179 95.6916 99.5513 98.2097 115.7203 121.9998 116.8464 121.5288 115.6586 122.8005 111.8077 111.2152 109.3564 109.8227 107.4043 107.0457 114.219 109.816 110.4726 107.4303 107.352 107.2707 116.7327 129.0929 114.0579 116.8829 124.0872 119.0286 120.6096 119.302 120.0884 119.5998 119.4263 120.9738 120.4327 119.2903 120.277 121.3266 118.7482 119.9251 119.0026 120.4585 120.5389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 24 1 1 24 1 24 25 37 24 25 37 25 26 38 25 26 38 20 49 11 20 49 11 -1 -1 -1 -2 -2 -2 178.3462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5229 178.4113 177.7476 180.5397 166.0144 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 24 24 37 37 22 22 37 37 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 22 22 22 22 26 26 26 26 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 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-179.8932 -179.9984 0.0213 93.6254 -87.6063 -9.8542 168.914 -162.9896 15.7787 -66.8567 56.3133 174.325 34.2526 157.4225 -84.5658 -171.1841 -48.0142 69.9975 52.9165 173.6612 -68.2151 -49.1066 71.6381 -170.2382 158.0416 -81.2138 36.9099 2.6663 178.4719 -178.5828 -2.7772 -176.5422 3.8721 -0.6445 179.7698 -179.7094 0.2412 -0.1018 179.8488 179.7079 -0.1866 0.1305 -179.764 0.015 -179.9849 -179.9353 0.0648 -0.0748 -179.961 179.818 -0.0682 0.0427 179.9679 -179.9574 -0.0322 -0.0126 -179.9377 179.8723 -0.0529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01901 0.00045 0.00143 0.00200 0.00286 0.00369 0.00408 0.00528 0.00659 0.00753 0.00806 0.01210 0.01353 0.01538 0.01630 0.01683 0.01708 0.01744 0.01774 0.01780 0.01797 0.01836 0.01894 0.01930 0.01944 0.02134 0.02172 0.02216 0.02278 0.02310 0.02324 0.02347 0.02372 0.02408 0.02461 0.02513 0.02530 0.02553 0.02594 0.02623 0.02658 0.02718 0.02763 0.02772 0.02799 0.02821 0.02834 0.02871 0.02919 0.02933 0.02950 0.03142 0.03315 0.03466 0.03749 0.04198 0.04269 0.04368 0.04382 0.04575 0.04718 0.04825 0.04909 0.05886 0.06635 0.07206 0.10721 0.10798 0.10882 0.10914 0.11158 0.11322 0.11378 0.11422 0.11870 0.11894 0.12021 0.12221 0.12285 0.12312 0.12408 0.12410 0.12430 0.12443 0.12682 0.12753 0.12887 0.12901 0.13108 0.13278 0.13866 0.14331 0.15014 0.15250 0.15590 0.16349 0.16831 0.17517 0.18583 0.18969 0.19222 0.19314 0.19330 0.19375 0.19396 0.19940 0.20139 0.20278 0.20440 0.20679 0.21665 0.21834 0.22956 0.26625 0.27500 0.27991 0.28370 0.29034 0.29155 0.30785 0.31077 0.31419 0.32614 0.32756 0.33818 0.34244 0.34637 0.34910 0.35221 0.35373 0.35742 0.35952 0.35985 0.36069 0.36096 0.36170 0.36235 0.36292 0.36354 0.36369 0.36440 0.36480 0.36540 0.36665 0.36718 0.36827 0.36858 0.36981 0.37448 0.37626 0.38131 0.38699 0.41303 0.41616 0.42003 0.42799 0.43304 0.43997 0.44124 0.44333 0.46047 0.46473 0.46857 0.46903 0.47219 0.48346 0.50274 0.50899 0.50944 0.51514 0.52571 0.54020 0.56040 0.57073 0.71286 0.76296 0.96242 R41 R3 D4 D3 D2 1 -0.85319 0.24702 0.15922 0.12673 0.11872 D1 D120 D109 D102 A40 Angle between quadratic step and forces= 74.69 degrees. 1 2 0.00041149 0.00000015 0.00000009 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.85437 3.58831 4.88599 2.72308 2.67562 2.57179 2.65591 2.04934 2.51657 2.67592 2.56182 2.71430 2.67017 2.61043 2.04956 2.67216 2.71341 2.57757 2.05262 2.05303 2.61092 2.05307 2.05281 2.66123 2.05341 2.50859 2.05011 2.32600 2.70607 2.66790 2.66786 2.63416 2.05309 2.63426 2.05318 2.64254 2.05417 2.64247 2.05417 2.05361 5.24011 2.80565 2.82678 2.83771 2.33935 2.61041 2.06178 2.06752 2.08605 2.06844 2.08413 2.06739 1.91183 2.65397 2.66284 2.65917 2.63050 2.05574 2.63962 2.04173 2.64329 2.05410 2.63868 2.05476 2.05304 2.79546 1.64447 1.70056 2.08724 2.05977 2.13617 2.10977 2.13953 2.03383 2.08998 2.05033 2.14288 2.08282 2.04934 2.15102 2.08025 2.08340 2.11952 2.04355 2.08305 2.15659 2.11311 2.06275 2.10732 2.08600 2.08536 2.11183 2.08662 2.08555 2.11102 2.11014 2.06647 2.10657 2.11024 2.13941 2.03353 2.07867 2.11730 2.08721 2.01764 2.19000 2.07502 2.07520 2.10813 2.10884 2.06621 2.10549 2.08075 2.09695 2.10567 2.08063 2.09688 2.10096 2.08677 2.09545 2.10076 2.08669 2.09574 2.08728 2.09771 2.09820 1.67013 1.73750 1.71408 2.01970 2.12930 2.03935 2.12108 2.01862 2.14327 1.95141 1.94107 1.90863 1.91677 1.87456 1.86830 1.99350 1.91665 1.92811 1.87501 1.87365 1.87223 2.03737 2.25310 1.99069 2.03999 2.16573 2.07744 2.10503 2.08221 2.09594 2.08741 2.08438 2.11139 2.10195 2.08201 2.09923 2.11755 2.07255 2.09309 2.07699 2.10240 2.10380 3.11273 3.15072 3.11386 3.10228 3.15101 2.89750 1.82336 -1.28278 -2.26156 0.91549 1.16822 -1.93954 -1.08674 2.08868 -0.38677 1.64375 -2.56614 2.49587 -1.75680 0.31650 -0.00843 3.13199 3.12986 -0.01290 0.00535 -3.13451 -3.13279 0.01054 0.02798 3.13660 -3.11701 -0.00840 -3.12155 0.01396 0.00874 -3.13893 3.10363 -0.00144 -0.04880 3.12931 -3.13393 0.00595 0.00891 -3.13440 3.13599 -0.00682 0.00022 3.14105 3.13997 -0.00238 -0.00295 3.13985 3.14045 0.00007 -0.00614 3.13422 -3.14153 -0.00116 -0.00328 3.13944 3.14011 -0.00035 -0.00038 3.14025 3.13938 -0.00318 -0.00276 3.13983 3.13962 -0.00099 -0.00386 3.14083 3.13658 -0.00192 -3.13113 0.00743 0.00634 -3.13829 -0.00100 3.13663 -3.13539 0.00451 0.00141 3.14131 3.13703 -0.00363 0.00024 -3.14042 -0.00160 3.14036 -3.14149 0.00047 -0.00171 3.14137 3.13895 -0.00116 0.00013 3.14138 3.14135 -0.00059 0.00152 -3.13973 -3.14156 0.00037 1.63407 -1.52902 -0.17199 2.94811 -2.84470 0.27539 -1.16687 0.98285 3.04254 0.59782 2.74754 -1.47595 -2.98773 -0.83801 1.22169 0.92357 3.03096 -1.19058 -0.85707 1.25032 -2.97122 2.75835 -1.41745 0.64420 0.04654 3.11492 -3.11686 -0.04847 -3.08124 0.06758 -0.01125 3.13758 -3.13652 0.00421 -0.00178 3.13895 3.13649 -0.00326 0.00228 -3.13747 0.00026 -3.14133 -3.14046 0.00113 -0.00131 -3.14091 3.13842 -0.00119 0.00075 3.14103 -3.14085 -0.00056 -0.00022 -3.14051 3.13936 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 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 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.85437 3.58830 4.88598 2.72308 2.67562 2.57179 2.65591 2.04934 2.51657 2.67592 2.56182 2.71430 2.67017 2.61042 2.04956 2.67216 2.71341 2.57757 2.05262 2.05303 2.61092 2.05307 2.05281 2.66123 2.05341 2.50859 2.05011 2.32600 2.70607 2.66790 2.66786 2.63416 2.05309 2.63426 2.05318 2.64254 2.05417 2.64247 2.05417 2.05361 5.24007 2.80565 2.82678 2.83771 2.33935 2.61041 2.06178 2.06751 2.08605 2.06844 2.08413 2.06739 1.91183 2.65397 2.66284 2.65917 2.63050 2.05575 2.63962 2.04173 2.64329 2.05410 2.63868 2.05476 2.05304 2.79549 1.64449 1.70058 2.08724 2.05977 2.13617 2.10977 2.13953 2.03383 2.08998 2.05033 2.14288 2.08283 2.04934 2.15102 2.08025 2.08340 2.11952 2.04355 2.08305 2.15659 2.11312 2.06275 2.10732 2.08600 2.08536 2.11183 2.08662 2.08555 2.11102 2.11014 2.06648 2.10657 2.11024 2.13941 2.03353 2.07867 2.11730 2.08721 2.01765 2.18999 2.07502 2.07520 2.10813 2.10884 2.06621 2.10549 2.08074 2.09695 2.10567 2.08064 2.09688 2.10096 2.08677 2.09545 2.10076 2.08669 2.09574 2.08728 2.09771 2.09820 1.67012 1.73750 1.71409 2.01969 2.12930 2.03935 2.12108 2.01863 2.14327 1.95141 1.94107 1.90863 1.91677 1.87455 1.86830 1.99350 1.91665 1.92811 1.87502 1.87364 1.87223 2.03737 2.25309 1.99068 2.03999 2.16573 2.07744 2.10503 2.08222 2.09594 2.08741 2.08438 2.11139 2.10195 2.08201 2.09923 2.11755 2.07255 2.09309 2.07699 2.10240 2.10380 3.11271 3.15072 3.11382 3.10227 3.15104 2.89754 1.82315 -1.28301 -2.26157 0.91546 1.16917 -1.93860 -1.08600 2.08942 -0.38681 1.64371 -2.56617 2.49589 -1.75678 0.31653 -0.00842 3.13200 3.12986 -0.01290 0.00534 -3.13452 -3.13279 0.01053 0.02798 3.13661 -3.11702 -0.00839 -3.12156 0.01396 0.00874 -3.13892 3.10364 -0.00145 -0.04878 3.12931 -3.13393 0.00595 0.00890 -3.13441 3.13599 -0.00681 0.00023 3.14106 3.13998 -0.00238 -0.00295 3.13985 3.14045 0.00007 -0.00614 3.13422 -3.14153 -0.00116 -0.00328 3.13944 3.14011 -0.00035 -0.00038 3.14025 3.13938 -0.00318 -0.00275 3.13983 3.13962 -0.00098 -0.00386 3.14083 3.13659 -0.00192 -3.13113 0.00743 0.00634 -3.13829 -0.00101 3.13663 -3.13540 0.00450 0.00141 3.14131 3.13704 -0.00362 0.00024 -3.14043 -0.00161 3.14036 -3.14148 0.00048 -0.00171 3.14137 3.13895 -0.00116 0.00013 3.14138 3.14135 -0.00059 0.00152 -3.13973 -3.14156 0.00037 1.63399 -1.52910 -0.17207 2.94803 -2.84478 0.27531 -1.16676 0.98296 3.04266 0.59791 2.74763 -1.47586 -2.98763 -0.83791 1.22178 0.92358 3.03098 -1.19056 -0.85705 1.25035 -2.97119 2.75837 -1.41742 0.64423 0.04651 3.11488 -3.11689 -0.04851 -3.08123 0.06759 -0.01125 3.13758 -3.13652 0.00421 -0.00178 3.13895 3.13650 -0.00326 0.00228 -3.13748 0.00026 -3.14133 -3.14047 0.00113 -0.00131 -3.14091 3.13842 -0.00118 0.00075 3.14104 -3.14085 -0.00056 -0.00022 -3.14051 3.13936 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.002778 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.274872e-09 Optimization completed on the basis of negligible forces. -- 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 12 12 13 14 14 14 17 24 25 26 26 27 27 28 28 29 29 31 31 33 37 38 38 38 39 39 40 40 40 41 41 41 43 43 51 51 52 52 53 53 54 54 56 56 58 22 24 37 4 5 22 6 7 22 8 23 9 10 10 11 12 13 13 15 16 17 18 19 17 20 23 21 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 58 60 61 2.0396 1.8989 2.5856 1.441 1.4159 1.3609 1.4054 1.0845 1.3317 1.416 1.3557 1.4363 1.413 1.3814 1.0846 1.414 1.4359 1.364 1.0862 1.0864 1.3816 1.0864 1.0863 1.4083 1.0866 1.3275 1.0849 1.2309 1.432 1.4118 1.4118 1.3939 1.0864 1.394 1.0865 1.3984 1.087 1.3983 1.087 1.0867 2.7729 1.4847 1.4959 1.5017 1.2379 1.3814 1.091 1.0941 1.1039 1.0946 1.1029 1.094 1.0117 1.4044 1.4091 1.4072 1.392 1.0879 1.3968 1.0804 1.3988 1.087 1.3963 1.0873 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 22 22 24 4 4 5 6 6 7 2 2 8 2 2 9 3 3 10 4 4 12 5 5 13 5 5 6 8 8 17 8 8 9 17 17 20 12 12 14 1 1 2 4 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 37 37 37 39 39 40 38 38 42 38 38 38 44 44 45 38 38 38 47 47 48 39 39 50 43 43 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 17 17 17 22 22 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 43 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 24 37 37 5 22 22 7 22 22 8 23 23 9 10 10 10 11 11 12 13 13 13 15 15 6 16 16 17 18 18 9 19 19 20 23 23 14 21 21 2 3 3 14 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 39 40 41 40 41 41 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 160.1682 94.2211 97.4348 119.5899 118.0163 122.3935 120.8809 122.5861 116.53 119.747 117.4751 122.7779 119.3371 117.4185 123.2443 119.1895 119.3702 121.4393 117.0868 119.3498 123.5633 121.0726 118.1867 120.7407 119.5188 119.4822 120.9989 119.5546 119.493 120.9524 120.9021 118.4003 120.6976 120.9079 122.5791 116.5127 119.099 121.3126 119.5882 115.6021 125.4779 118.8898 118.9003 120.7868 120.8277 118.385 120.6356 119.2179 120.1464 120.6463 119.2116 120.1421 120.3763 119.563 120.0606 120.3645 119.5583 120.0771 119.5922 120.1899 120.2179 95.6916 99.5513 98.2097 115.7203 121.9998 116.8464 121.5288 115.6586 122.8005 111.8077 111.2152 109.3564 109.8227 107.4043 107.0457 114.219 109.816 110.4726 107.4303 107.352 107.2707 116.7327 129.0929 114.0579 116.8829 124.0872 119.0286 120.6096 119.302 120.0884 119.5998 119.4263 120.9738 120.4327 119.2903 120.277 121.3266 118.7482 119.9251 119.0026 120.4585 120.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 24 1 1 24 24 25 37 24 25 25 26 38 25 26 20 49 11 20 49 -1 -1 -1 -2 -2 178.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5229 178.4113 177.7476 180.5397 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 24 24 37 37 22 22 37 37 22 22 22 24 24 24 5 5 22 22 4 4 22 22 4 4 5 5 7 7 22 22 6 6 7 7 2 2 23 23 2 8 2 2 10 10 2 2 9 9 3 3 11 11 4 4 13 13 4 4 12 12 5 5 15 15 8 8 18 18 20 20 23 23 17 20 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 37 37 40 40 41 41 37 37 37 39 39 39 41 41 41 37 37 37 39 39 39 40 40 40 38 38 42 42 39 39 50 50 43 43 53 53 43 43 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 43 43 43 43 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 22 22 22 22 26 26 26 26 38 38 38 38 38 38 4 4 4 4 5 5 5 5 22 22 22 22 6 6 6 6 22 22 22 22 8 8 8 8 23 23 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 23 23 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 2 3 2 3 27 28 27 28 39 40 41 39 40 41 8 23 8 23 9 10 9 10 1 3 1 3 10 11 10 11 1 2 1 2 12 13 12 13 14 14 13 15 13 15 6 16 6 16 5 16 5 16 17 18 17 18 9 19 9 19 8 19 8 19 14 21 14 21 12 21 12 21 4 4 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 42 43 42 43 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 104.4707 -73.4977 -129.578 52.4535 66.9341 -111.1273 -62.2657 119.6728 -22.1603 94.1802 -147.0289 143.0026 -100.657 18.1339 -0.4828 179.4499 179.3279 -0.7393 0.3063 -179.5942 -179.4958 0.6037 1.6032 179.7138 -178.5916 -0.4811 -178.8518 0.8 0.501 -179.8472 177.8248 -0.0827 -2.796 179.2965 -179.5607 0.3409 0.5103 -179.5881 179.6789 -0.3905 0.0128 179.9691 179.9072 -0.1365 -0.169 179.9004 179.9348 0.0041 -0.3519 179.5776 -179.9963 -0.0667 -0.188 179.8769 179.9149 -0.0202 -0.0217 179.9229 179.8731 -0.1823 -0.1579 179.8988 179.8869 -0.0564 -0.221 179.9561 179.7131 -0.1098 -179.4004 0.4255 0.3631 -179.811 -0.0575 179.7157 -179.6445 0.2586 0.0806 179.9837 179.7388 -0.2081 0.0139 -179.9331 -0.0919 179.9293 -179.9941 0.0271 -0.0978 179.9872 179.8487 -0.0663 0.0075 179.9878 179.9862 -0.0335 0.0871 -179.8932 -179.9984 0.0213 93.6254 -87.6063 -9.8542 168.914 -162.9896 15.7787 -66.8567 56.3133 174.325 34.2526 157.4225 -84.5658 -171.1841 -48.0142 69.9975 52.9165 173.6612 -68.2151 -49.1066 71.6381 -170.2382 158.0416 -81.2138 36.9099 2.6663 178.4719 -178.5828 -2.7772 -176.5422 3.8721 -0.6445 179.7698 -179.7094 0.2412 -0.1018 179.8488 179.7079 -0.1866 0.1305 -179.764 0.015 -179.9849 -179.9353 0.0648 -0.0748 -179.961 179.818 -0.0682 0.0427 179.9679 -179.9574 -0.0322 -0.0126 -179.9377 179.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.0913099 0.0583817 0.0415947 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= 592 593 593 593 593 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -1608.50508469395 -1608.50508469 1 0.6201 1.522205389446e+03 -1.090709925404e+04 4.201951879974e+03 Using DIIS extrapolation, IDIIS= 10. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 671088640 MDV= 670329599 LenX= 670329599 LenY= 669956889 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. Level shift goal 0.100 maximum shift 0.100. No special actions if energy rises. Dynamic level shift is on during FON iterations. Fock matrices will be formed incrementally for 20 cycles. 0.6201 Using compressed storage, NAtomX= 61. Will process 62 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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-07 RMS, and 1.0D-06 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= 671086880 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 1.15D-11 1.00D-08 XBig12= 2.41D+03 3.72D+01. AX will form 96 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 1.15D-11 1.00D-08 XBig12= 1.05D+03 5.28D+00. 184 vectors produced by pass 2 Test12= 1.15D-11 1.00D-08 XBig12= 4.63D+01 7.98D-01. 183 vectors produced by pass 3 Test12= 1.15D-11 1.00D-08 XBig12= 2.92D-01 4.16D-02. 183 vectors produced by pass 4 Test12= 1.15D-11 1.00D-08 XBig12= 2.51D-03 5.02D-03. 150 vectors produced by pass 5 Test12= 1.15D-11 1.00D-08 XBig12= 1.42D-05 2.06D-04. 30 vectors produced by pass 6 Test12= 1.15D-11 1.00D-08 XBig12= 7.31D-08 1.35D-05. 3 vectors produced by pass 7 Test12= 1.15D-11 1.00D-08 XBig12= 3.30D-10 1.31D-06. 3 vectors produced by pass 8 Test12= 1.15D-11 1.00D-08 XBig12= 2.07D-12 9.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 1108 with 186 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 823.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 597.295 16.134 727.391 211.193 -48.0051145 .728 575.883 -2.430 777.910 86.265 -53.103 997.779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H Br C C C C O N H H H H H H H C C C C H C H C H H H 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00004 -0.00152 -0.00047 -0.00131 0.00047 0.00118 0.00051 0.00057 0.00012 0.00002 0.00013 -0.00010 0.00009 -0.00082 0.00006 0.00000 0.00101 0.00001 0.00007 0.00037 0.00012 0.03647 0.03979 0.07347 0.02044 0.00141 -0.00041 -0.00035 -0.00025 -0.00002 -0.00021 -0.00002 0.00031 0.00001 0.00001 -0.00003 -0.00001 -0.11029 0.01596 0.01689 0.01673 -0.01711 -0.00541 -0.00259 -0.00495 -0.01683 -0.00467 -0.01649 -0.00275 0.00055 0.00265 -0.00190 -0.00172 0.00127 0.00020 0.00130 0.00017 -0.00192 -0.00009 -0.00009 0.00021 0.02311 -0.85251 -0.26367 -0.73456 0.26270 0.66211 1.13309 0.32023 0.06985 0.01318 0.28367 -0.05644 0.04960 -0.45865 0.14263 -0.00359 0.56683 0.01971 0.16528 0.82090 0.27586 5.89157 6.42873 41.29549 11.49011 0.79204 -0.23057 -0.19752 -0.13898 -0.04021 -0.11841 -0.03756 0.17270 0.01216 0.02573 -0.07365 -0.00616 -61.99461 8.97078 9.49344 9.40537 5.18638 -0.87341 -5.79194 -11.06103 -37.61139 -10.44114 -36.85047 -6.14625 1.22240 1.49176 -1.06749 -0.96671 0.71572 0.44739 0.73007 0.38705 -1.08027 -0.19335 -0.19794 0.48001 0.00825 -0.30420 -0.09408 -0.26211 0.09374 0.23626 0.40431 0.11427 0.02492 0.00470 0.10122 -0.02014 0.01770 -0.16366 0.05089 -0.00128 0.20226 0.00703 0.05898 0.29292 0.09843 2.10226 2.29393 14.73526 4.09996 0.28262 -0.08227 -0.07048 -0.04959 -0.01435 -0.04225 -0.01340 0.06162 0.00434 0.00918 -0.02628 -0.00220 -22.12122 3.20100 3.38749 3.35607 1.85063 -0.31165 -2.06671 -3.94685 -13.42068 -3.72566 -13.14916 -2.19314 0.43618 0.53230 -0.38091 -0.34495 0.25539 0.15964 0.26051 0.13811 -0.38547 -0.06899 -0.07063 0.17128 0.00771 -0.28437 -0.08795 -0.24502 0.08763 0.22086 0.37796 0.10682 0.02330 0.00440 0.09462 -0.01882 0.01654 -0.15299 0.04758 -0.00120 0.18907 0.00657 0.05513 0.27382 0.09202 1.96522 2.14439 13.77469 3.83269 0.26420 -0.07691 -0.06589 -0.04636 -0.01341 -0.03950 -0.01253 0.05761 0.00406 0.00858 -0.02457 -0.00206 -20.67918 2.99233 3.16667 3.13729 1.72999 -0.29134 -1.93198 -3.68956 -12.54581 -3.48279 -12.29199 -2.05017 0.40775 0.49760 -0.35608 -0.32246 0.23874 0.14923 0.24353 0.12911 -0.36034 -0.06449 -0.06603 0.16012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -1.761227 -0.004803 -0.005710 -0.005447 -0.001937 -0.001996 -0.002676 -0.001729 -0.000498 -0.000611 -0.000847 -0.001231 -0.000636 -0.005274 -0.000341 -0.000480 -0.001189 -0.000371 -0.000320 -0.001786 -0.000481 -0.028055 -0.031184 -0.019611 -0.005930 -0.002313 0.001205 0.000615 -0.000742 -0.000508 -0.000781 -0.000677 0.001354 -0.000192 -0.000195 -0.000139 0.010464 -0.205592 -0.001202 -0.007342 0.004695 -0.193293 -0.039563 0.002211 0.001474 -0.008411 0.001645 0.004411 0.005193 -0.000310 0.002986 -0.003678 -0.002550 0.001845 -0.000167 0.001770 0.000485 -0.005109 -0.000034 0.000023 -0.000070 1.628451 0.006328 0.000955 0.006950 0.003688 0.002721 -0.000891 0.001525 0.001092 0.001138 0.000298 0.000478 0.001224 -0.002569 0.000679 0.000705 -0.000438 0.000123 0.000467 -0.001607 -0.000409 0.061492 0.011839 0.032380 0.028611 0.003885 -0.000029 -0.000333 0.000703 0.001038 0.000650 0.000477 -0.000339 0.000351 0.000251 0.000342 -0.018501 0.325805 -0.015605 0.007593 -0.009035 0.122614 0.035316 -0.001390 0.004083 0.005240 -0.005755 -0.006190 -0.009664 -0.000362 -0.003387 0.006173 0.005580 -0.002490 -0.000317 -0.002308 -0.000332 0.006286 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