AMS 2023.101 r111868 2023-03-31 2023-06-11T05:51:25.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 622.272189 AuxInfo=1/0/N:75,76,69,3,4,29,30,22,48,20,21,46,47,18,19,44,45,58,57,14,40,11,37,60,73,59,17,43,56,55,2,28,54,1;85,86;87,90;88,89;84/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15,16,17)(20,21)(22,23)(27,28)(31,32);;;;/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.3,28.3;3*1.1,2.1;/rA:90P4CCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHOCCCCCCHHHHHHHHCHHHCHCCHHHHHHHNiC2O1C2C2O1O1/rB:s1;s2;s2;s4;s4;s4;s3;s3;s3;s2;s11;s11;s11;s14;s14;s14;s17;s17;s18;s19;s20s21;s18;s19;s20;s21;s22;s1;s28;s28;s30;s30;s30;s29;s29;s29;s28;s37;s37;s37;s40;s40;s40;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s1;s54;s55;s56;s57;s58;s55s59;s55;s60;s60;s56;s57;s57;s58;s59;s59;s69;s69;s69;s56;s73;s73;s73;s76;s76;s76;s75;s75;s75;s58;s1;s84;s85;s84;s84;s88;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1815.02465264 5178.44484602 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System Atoms P -0.6754009427 -0.2115572946 0.4693775860 C 0.2646054644 0.6618512633 1.8823627930 C 0.0949785480 -0.0339395283 3.2341863904 C -0.4095883752 2.0360661914 1.9344746152 H -0.0276100983 2.6299189827 2.7610473123 H -0.2355973532 2.5836199104 1.0056118750 H -1.4828133465 1.9216618640 2.0746693226 H 0.8925654958 -0.7458638910 3.4192477309 H -0.8545019749 -0.5588316916 3.2834159649 H 0.1107660925 0.7044192063 4.0333363867 C 1.7438696601 0.8007189537 1.5129843699 H 2.2258378932 -0.1764287983 1.5827629447 H 1.8225002417 1.1359836447 0.4735936415 C 2.5302846733 1.7765531021 2.4012711690 H 2.3750243066 1.5191827952 3.4491968996 H 2.1759238011 2.7938817942 2.2324755445 C 3.9967533986 1.7068838752 2.0785106741 C 4.5011378940 2.3530656636 0.9560008405 C 4.8708045496 0.9810936333 2.8776649145 C 5.8458399117 2.2784542317 0.6403182285 C 6.2180714037 0.9074404822 2.5676509435 C 6.7092464515 1.5559164347 1.4474114889 H 3.8329674500 2.9230506817 0.3250708988 H 4.4947636377 0.4736645364 3.7549921768 H 6.2216688662 2.7873516548 -0.2358152559 H 6.8864004610 0.3434000667 3.2023718924 H 7.7603363380 1.5006460220 1.2042302212 C 0.0086521131 -1.9625843957 0.1765210029 C 0.3757737118 -2.6742492448 1.4739211471 C -1.1098383887 -2.7452787353 -0.5088238846 H -1.9503949989 -2.8622625556 0.1692795913 H -1.4491671276 -2.2310751020 -1.4075012011 H -0.7651229620 -3.7366007023 -0.7912411984 H -0.4300966034 -2.5775354022 2.1958515575 H 1.2929380990 -2.2777656965 1.8982971549 H 0.5231581551 -3.7343058974 1.2759363358 C 1.2136116092 -1.8154283035 -0.7627062506 H 0.8738523843 -1.3320976457 -1.6869453079 H 1.9526085647 -1.1520897595 -0.3104315995 C 1.9239332604 -3.1235494101 -1.1380430774 H 1.2151663483 -3.8181511773 -1.5890056185 H 2.3464357429 -3.5820140634 -0.2438053508 C 3.0213071058 -2.8317810714 -2.1228764322 C 2.7483637136 -2.7749952694 -3.4843072658 C 4.3165284993 -2.5752996100 -1.6919967118 C 3.7450642425 -2.4697011208 -4.3940203646 C 5.3164075078 -2.2692837399 -2.5986691570 C 5.0329697904 -2.2148174228 -3.9528730894 H 1.7448175162 -2.9739453227 -3.8347015245 H 4.5454214641 -2.6205132444 -0.6367913778 H 3.5169788307 -2.4310992119 -5.4498171356 H 6.3193109261 -2.0732245625 -2.2476216291 H 5.8120827039 -1.9764508398 -4.6622875348 O -2.0553161181 -0.5571200411 1.2216886531 C -3.3596017086 -0.0310403313 0.8921561789 C -4.2959082751 -0.2505950368 2.0912315973 C -5.7133500118 0.1878510483 1.7073838012 C -6.2298071363 -0.5481342449 0.4773137497 C -5.3114598617 -0.2810792720 -0.7125226686 C -3.9021276650 -0.7383111285 -0.3464372047 H -3.2678136689 1.0419869495 0.6797042025 H -3.2151106914 -0.5430938415 -1.1769240700 H -3.9141261721 -1.8130752227 -0.1594566128 H -4.3040514103 -1.3296676789 2.2810159405 H -5.7166897506 1.2575515599 1.4946730278 H -6.3816431928 0.0062917074 2.5492523150 H -7.2425961744 -0.2116368785 0.2479769510 H -5.2915113992 0.7975677151 -0.9086321094 C -5.7978671961 -0.9969908655 -1.9695209791 H -5.1361685456 -0.7901542336 -2.8080610605 H -5.8233125794 -2.0726127899 -1.8093313783 H -6.7987430609 -0.6635940594 -2.2330632604 C -3.7991518315 0.4397803016 3.3799265663 H -2.7161412316 0.2999186534 3.4166237913 C -4.3915865062 -0.2292597372 4.6206609185 C -4.0791688543 1.9423095431 3.4219201238 H -5.1364309335 2.1384253836 3.5798048075 H -3.5281864826 2.3945306442 4.2437515190 H -3.7711015453 2.4321756515 2.5006376061 H -3.9900921291 0.2323318269 5.5197833014 H -4.1481234526 -1.2890279036 4.6425171675 H -5.4734717567 -0.1234210476 4.6414379807 H -6.2679735270 -1.6220148175 0.6714698832 Ni -0.7621569660 1.1016077482 -1.5189515004 C 0.9082275637 1.7096514326 -1.8103645371 O 1.9253782463 2.1052498130 -2.1444724439 C -1.2321308670 0.0182190004 -2.8750761459 C -1.9576254751 2.3947780330 -1.1688127961 O -2.6985163916 3.2432352754 -0.9771696567 O -1.5114215192 -0.5839078630 -3.8046662382 End End Task GeometryOptimization GeometryOptimization CalcPropertiesOnlyIfConverged Yes End UseSymmetry False Properties PESPointCharacter Yes End Engine ADF Basis Type TZ2P Core Small End XC GGA BP86 dispersion Grimme3 BJDAMP End Relativity Level Scalar End NumericalQuality Good Solvation Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR LAST End EndEngine 30.97376100 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 15.99491400 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 57.93534700 12.00000000 15.99491400 12.00000000 12.00000000 15.99491400 15.99491400 P C C C H H H H H H C H H C H H C C C C C C H H H H H C C C H H H H H H C H H C H H C C C C C C H H H H H O C C C C C C H H H H H H H H C H H H C H C C H H H H H H H Ni C O C C O O NOSYM 0 SCF CONVERGED 622.272189 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