Gaussian 16 GINC-N6003 ZW519 G-TS-cubene-fo-2_20_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 50 50 276 (5D, 7F) def2SVP 84 84 84 84 84 84 C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;20;23;7;9;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6177,-.0001,.2433;1.5489,-1.1505,.7017;1.5489,1.1503,.7019;1.1575,0,-1.0896;2.54,-.0001,1.0966;2.1454,-1.1498,-.7392;1.2953,-2.0021,1.348;2.1453,1.1499,-.739;1.2952,2.0019,1.3482;3.1303,.0001,-.331;3.1328,-.0001,2.017;2.4149,-2.0156,-1.3581;2.4148,2.0159,-1.3578;4.2036,.0001,-.5579;-1.1765,-.0002,.4937;-1.5176,-1.3074,-.2588;-3.1448,.0003,.5254;-1.5173,1.3072,-.2586;-1.0872,.0001,1.5844;-3.0542,-1.2934,-.2329;-1.0679,-1.246,-1.268;-1.0816,-2.1763,.2563;-3.0537,1.2936,-.2331;-3.5665,.0005,1.5356;-1.081,2.1757,.2569;-1.0676,1.2461,-1.2679;-3.486,-2.1392,.3193;-3.5263,-1.2569,-1.2288;-3.5254,1.2567,-1.2292;-3.4857,2.1398,.3185; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492041.1.houk_pod_xgold.q/Gau-10303.inp" -scrdir="/work/9492041.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 G-TS-cubene-fo-2_20_tight_redo 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.5495 1.5495 1.4381 1.8116 1.5689 1.5595 1.0988 1.5689 1.5595 1.0988 1.5559 1.5559 1.5448 1.0948 1.568 1.0979 1.568 1.0979 1.0971 1.5463 1.5464 1.0944 1.5368 1.1066 1.1002 1.5022 1.5021 1.0946 1.5367 1.1002 1.1066 1.0986 1.1028 1.1028 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 95.8795 92.79 123.6637 92.7893 123.6683 119.9912 84.8214 87.4889 127.6455 89.4637 124.4808 129.1995 84.8216 87.49 127.6422 89.4653 124.4818 129.1996 91.6925 91.6928 95.2961 94.3164 90.5058 123.6156 90.5053 123.6157 124.7507 88.0266 90.0008 127.909 85.1525 127.7144 124.8117 88.026 89.9998 127.9101 85.1513 127.714 124.8128 90.0296 90.0296 124.401 94.3293 124.1036 124.1036 98.7016 98.6806 93.2602 115.4285 120.2108 120.1733 101.8068 107.892 110.6324 114.9103 113.3013 108.0442 118.875 119.2922 119.2833 101.8137 110.6154 107.9058 113.309 114.8964 108.0464 94.3979 113.2327 114.3974 112.6804 113.6766 108.1298 94.395 113.6617 112.6938 114.3866 113.2492 108.1289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 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 D155 D156 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 30 -3.0671 -92.7559 127.3244 90.0282 0.3394 -139.5803 -140.6445 129.6668 -10.253 3.0671 92.7573 -127.3242 -90.0289 -0.3386 139.5798 140.6416 -129.6681 10.2503 -0.34 -95.6911 95.6903 0.3392 -132.3222 132.3268 -58.0859 -175.6529 63.1515 175.6493 58.0824 -63.1132 58.78 -58.7869 -179.9826 3.0217 -87.5233 138.8176 90.5488 0.0038 -133.6553 -129.958 139.497 5.8379 -0.3135 84.836 -138.8137 -85.1533 -0.0037 136.3465 138.5493 -136.3011 0.0492 -3.0216 87.5237 -138.8175 -90.5497 -0.0044 133.6544 129.9544 -139.5002 -5.8414 0.3128 -84.8356 138.8127 85.1527 0.0043 -136.3474 -138.5464 136.3052 -0.0465 0.3376 -89.8306 138.9711 92.1954 2.0272 -129.1711 -0.3369 89.8304 -138.9711 -92.1944 -2.0272 129.1713 -0.0038 94.3255 -132.8391 -94.3249 0.0043 132.8397 132.8358 -132.8349 0.0004 0.0038 -90.0281 133.0567 88.0233 -2.0087 -138.9238 -138.4436 131.5245 -5.3906 -0.0044 90.0276 -133.0573 -88.0233 2.0086 138.9238 138.4444 -131.5236 5.3915 -173.6273 -52.3182 65.6742 -69.6328 51.6763 169.6687 87.4158 -151.275 -33.2826 173.6287 -65.668 52.3258 69.6213 -169.6754 -51.6816 -87.4366 33.2667 151.2605 -0.2885 -117.2809 118.2099 -116.5926 126.4151 1.9058 118.5267 1.5344 -122.9748 83.5352 -159.0176 -35.5483 -114.6905 2.7567 126.226 -83.549 35.5155 158.9826 114.675 -126.2604 -2.7933 0.311 -118.1651 117.322 -118.4919 123.032 -1.4809 116.6295 -1.8466 -126.3596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 290 A 276 A 462 290 898.4484663925 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.22222 0.00008 0.00298 0.00375 0.00939 0.01062 0.01282 0.01310 0.01349 0.01515 0.01590 0.01811 0.01939 0.01943 0.02216 0.02243 0.02331 0.02526 0.02802 0.02901 0.03014 0.03037 0.03130 0.03563 0.03926 0.03961 0.04376 0.04523 0.04627 0.04807 0.05144 0.05483 0.05695 0.05881 0.06076 0.06181 0.06279 0.06688 0.07207 0.07449 0.07653 0.07942 0.07978 0.08841 0.09409 0.10289 0.10356 0.11102 0.11409 0.11982 0.12700 0.13654 0.13927 0.14600 0.14856 0.16413 0.17662 0.18856 0.21871 0.23709 0.24083 0.25899 0.26012 0.26582 0.27592 0.29666 0.30226 0.32118 0.33357 0.33447 0.33540 0.33794 0.34250 0.34251 0.34444 0.34489 0.34596 0.34607 0.34922 0.34924 0.35181 0.35249 0.35509 0.35538 2.720046410e-15 0.00000000e+00 Linear search 1 2 0.00001089 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 D155 D156 2.92740 2.92740 2.72107 3.72372 2.96493 2.94847 2.07531 2.96493 2.94847 2.07531 2.93090 2.93090 2.92015 2.06912 2.96515 2.07346 2.96515 2.07346 2.07158 2.91378 2.91378 2.06599 2.90667 2.08465 2.07847 2.86081 2.86081 2.07146 2.90667 2.07847 2.08465 2.07690 2.08422 2.08422 2.07690 1.67163 1.61123 2.15072 1.61123 2.15072 2.12483 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.60802 1.60802 1.67507 1.64384 1.57755 2.16109 1.57755 2.16109 2.17454 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.57359 1.57359 2.17619 1.64960 2.16095 2.16095 1.68245 1.68245 1.50627 2.03871 2.11536 2.11537 1.72736 1.92386 1.94128 2.00916 1.97946 1.87981 2.06341 2.07211 2.07210 1.72736 1.94128 1.92387 1.97945 2.00916 1.87981 1.64491 1.97596 2.00294 1.96637 1.98790 1.88120 1.64491 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0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 2.92740 2.92740 2.72107 3.72372 2.96493 2.94847 2.07531 2.96493 2.94847 2.07531 2.93090 2.93090 2.92015 2.06912 2.96515 2.07346 2.96515 2.07346 2.07158 2.91378 2.91378 2.06599 2.90667 2.08465 2.07847 2.86081 2.86081 2.07146 2.90667 2.07847 2.08465 2.07690 2.08422 2.08422 2.07690 1.67163 1.61123 2.15072 1.61123 2.15072 2.12483 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.60802 1.60802 1.67507 1.64384 1.57755 2.16109 1.57755 2.16109 2.17454 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.57359 1.57359 2.17619 1.64960 2.16095 2.16095 1.68245 1.68245 1.50627 2.03871 2.11537 2.11537 1.72736 1.92386 1.94128 2.00916 1.97946 1.87981 2.06341 2.07211 2.07211 1.72736 1.94128 1.92386 1.97945 2.00916 1.87981 1.64491 1.97596 2.00294 1.96637 1.98790 1.88120 1.64491 1.98790 1.96638 2.00293 1.97596 1.88120 -0.04957 -1.61714 2.23481 1.56599 -0.00157 -2.43281 -2.43094 2.28468 -0.14655 0.04957 1.61714 -2.23481 -1.56599 0.00157 2.43281 2.43094 -2.28468 0.14655 0.00158 -1.67502 1.67502 -0.00158 -2.30329 2.30329 -1.02152 -3.08077 1.09045 3.08076 1.02151 -1.09046 1.02962 -1.02963 3.14159 0.04882 -1.52923 2.42456 1.58093 0.00288 -2.32652 -2.27186 2.43327 0.10387 0.00146 1.48001 -2.42256 -1.48139 -0.00283 2.37778 2.41701 -2.38763 -0.00701 -0.04882 1.52923 -2.42456 -1.58093 -0.00288 2.32652 2.27186 -2.43327 -0.10387 -0.00146 -1.48001 2.42256 1.48139 0.00283 -2.37778 -2.41701 2.38763 0.00701 -0.00157 -1.57302 2.42431 1.61058 0.03913 -2.24673 0.00157 1.57302 -2.42431 -1.61058 -0.03913 2.24673 -0.00286 1.64674 -2.31965 -1.64674 0.00286 2.31965 2.31679 -2.31679 0.00000 0.00288 -1.57095 2.33077 1.53524 -0.03858 -2.42005 -2.41711 2.29225 -0.08922 -0.00288 1.57095 -2.33077 -1.53524 0.03858 2.42005 2.41711 -2.29225 0.08922 -3.04689 -0.93376 1.15009 -1.29279 0.82034 2.90418 1.67346 -2.49660 -0.41275 3.04687 -1.15011 0.93374 1.29277 -2.90420 -0.82036 -1.67348 0.41273 2.49658 -0.00772 -2.04784 2.06556 -2.05720 2.18586 0.01608 2.04988 0.00975 -2.16003 1.46447 -2.77067 -0.62100 -2.08968 -0.04163 2.10803 -1.46449 0.62098 2.77065 2.08967 -2.10805 0.04161 0.00774 -2.06553 2.04787 -2.04986 2.16006 -0.00973 2.05722 -0.01605 -2.18584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.546096e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.5491 1.5491 1.4399 1.9705 1.569 1.5603 1.0982 1.569 1.5603 1.0982 1.551 1.551 1.5453 1.0949 1.5691 1.0972 1.5691 1.0972 1.0962 1.5419 1.5419 1.0933 1.5381 1.1031 1.0999 1.5139 1.5139 1.0962 1.5381 1.0999 1.1031 1.099 1.1029 1.1029 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 95.7775 92.3166 123.2271 92.3166 123.2271 121.7435 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 92.1327 92.1327 95.9742 94.1848 90.3867 123.8211 90.3867 123.8211 124.5919 87.7921 89.834 128.162 84.7123 128.0056 124.8321 87.7921 89.834 128.162 84.7123 128.0056 124.8321 90.1603 90.1603 124.6865 94.5149 123.8132 123.8132 96.3971 96.3971 86.3028 116.8094 121.2015 121.2017 98.9703 110.229 111.2273 115.1164 113.4146 107.705 118.2247 118.7231 118.7229 98.9703 111.227 110.2295 113.4143 115.1166 107.7052 94.2465 113.2141 114.76 112.6648 113.8984 107.7848 94.2465 113.898 112.6652 114.7596 113.2145 107.7848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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 D155 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 -2.8402 -92.6552 128.0453 89.7249 -0.0901 -139.3896 -139.2825 130.9026 -8.397 2.8402 92.6552 -128.0453 -89.7249 0.09 139.3896 139.2824 -130.9026 8.3969 0.0906 -95.9718 95.9719 -0.0906 -131.9688 131.9688 -58.529 -176.5155 62.4777 176.5141 58.5275 -62.4793 58.9926 -58.994 179.9992 2.7975 -87.6186 138.917 90.5808 0.1648 -133.2996 -130.1681 139.4159 5.9515 0.0836 84.7984 -138.8023 -84.8771 -0.1623 136.237 138.4843 -136.8009 -0.4016 -2.7975 87.6186 -138.917 -90.5808 -0.1648 133.2996 130.1681 -139.4159 -5.9515 -0.0836 -84.7984 138.8023 84.8771 0.1623 -136.237 -138.4843 136.8009 0.4016 -0.0899 -90.1275 138.9027 92.2793 2.2417 -128.728 0.0899 90.1275 -138.9027 -92.2793 -2.2417 128.728 -0.1639 94.3515 -132.9062 -94.3515 0.1639 132.9062 132.7423 -132.7423 0.0 0.1648 -90.0087 133.5434 87.9629 -2.2106 -138.6586 -138.4903 131.3362 -5.1117 -0.1648 90.0087 -133.5434 -87.9629 2.2106 138.6586 138.4903 -131.3362 5.1117 -174.5746 -53.5015 65.894 -74.0723 47.0009 166.3964 95.8813 -143.0456 -23.6501 174.5719 -65.8974 53.4983 74.0695 -166.3998 -47.0041 -95.884 23.6467 143.0424 -0.4411 -117.3314 118.349 -117.8675 125.2421 0.9226 117.4507 0.5604 -123.7592 83.907 -158.7486 -35.5818 -119.7309 -2.3866 120.7803 -83.9098 35.5785 158.7453 119.7281 -120.7836 2.3832 0.4444 -118.3451 117.3354 -117.4467 123.7638 -0.5558 117.8714 -0.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0251152434 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 0 168.14979999999997 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1.778999 0.000000 C14H16 C1 1 C1 1 C1 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;20;23;7;9;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,0,.2158;-1.5813,1.1492,.6944;-1.5813,-1.1492,.6944;-1.2446,0,-1.0999;-2.5625,0,1.1166;-2.2151,1.1524,-.7313;-1.3078,2.0046,1.3265;-2.2151,-1.1524,-.7313;-1.3078,-2.0046,1.3265;-3.1873,0,-.2967;-3.1356,0,2.0496;-2.5016,2.0163,-1.344;-2.5016,-2.0163,-1.344;-4.264,0,-.5029;1.2931,0,.4819;1.5699,1.3133,-.277;3.1827,0,.5454;1.5699,-1.3134,-.277;1.0759,0,1.5534;3.1072,1.2992,-.2281;1.1332,1.2684,-1.2891;1.124,2.1746,.2417;3.1072,-1.2992,-.2281;3.6661,0,1.5292;1.124,-2.1746,.2418;1.1332,-1.2685,-1.289;3.5308,2.1478,.3271;3.6004,1.2616,-1.2138;3.6004,-1.2616,-1.2139;3.5308,-2.1478,.3271; 1.8370403 0.4869498 0.4445482 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= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. 1 0.7962 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.02D+02 7.38D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 1.63D+01 5.90D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 6.05D-01 1.24D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.08D-02 1.38D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.28D-04 1.50D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.00D-06 2.22D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.45D-08 1.59D-05. 60 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.96D-10 1.34D-06. 20 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.51D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.19D-14 1.15D-08. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.08D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.052 -0.002 124.220 10.342 -0.001 115.515 193.363 -0.002 144.437 12.499 -0.001 147.137 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 C C C C C C H C H C H H H H C C C C H C H H C H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.13535 -0.03216 -0.03216 -0.30010 -0.00465 0.00861 0.00003 0.00861 0.00003 -0.05235 -0.00204 -0.00246 -0.00246 -0.00661 0.00067 0.10844 0.26792 0.10850 0.01580 -0.03201 0.00073 -0.00015 -0.03200 -0.00857 -0.00015 0.00074 0.00088 0.00559 0.00558 0.00088 76.07840 -18.07833 -18.07465 -168.68415 -2.61247 4.83800 0.07554 4.83704 0.07554 -29.42400 -4.56022 -5.50348 -5.50289 -14.76674 0.37490 60.95229 150.59660 60.98517 35.32269 -17.99531 1.64165 -0.33417 -17.98888 -19.14414 -0.33371 1.64411 1.96055 12.48784 12.48211 1.96306 27.14666 -6.45080 -6.44949 -60.19070 -0.93220 1.72632 0.02696 1.72598 0.02696 -10.49921 -1.62720 -1.96378 -1.96357 -5.26914 0.13378 21.74929 53.73661 21.76103 12.60401 -6.42117 0.58578 -0.11924 -6.41888 -6.83111 -0.11907 0.58666 0.69957 4.45597 4.45393 0.70047 25.37702 -6.03028 -6.02905 -56.26697 -0.87143 1.61378 0.02520 1.61346 0.02520 -9.81479 -1.52113 -1.83576 -1.83557 -4.92565 0.12505 20.33150 50.23362 20.34246 11.78238 -6.00259 0.54760 -0.11147 -6.00045 -6.38580 -0.11131 0.54841 0.65397 4.16550 4.16358 0.65481 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 0.170768 0.000072 0.000077 -0.093064 0.006699 -0.025927 0.003464 -0.025921 0.003464 -0.016274 0.001677 0.001352 0.001354 -0.006973 -0.157947 0.018382 0.779153 0.018397 0.011449 -0.002779 -0.007462 -0.000102 -0.002775 0.006849 -0.000097 -0.007462 -0.005908 -0.006839 -0.006842 -0.005909 -0.056396 0.017004 0.017004 0.357086 0.003632 0.024005 -0.000906 0.024005 -0.000904 0.019244 0.001006 -0.008244 -0.008246 0.004746 0.083248 0.011966 -0.422183 0.011976 0.001448 0.003398 -0.001548 0.002903 0.003404 -0.054326 0.002900 -0.001552 0.012168 0.001446 0.001440 0.012164 -0.114372 -0.017076 -0.017081 -0.264022 -0.010331 0.001922 -0.002558 0.001916 -0.002560 -0.002970 -0.002684 0.006892 0.006892 0.002227 0.074698 -0.030348 -0.356970 -0.030373 -0.012897 -0.000619 0.009010 -0.002801 -0.000629 0.047477 -0.002803 0.009013 -0.006260 0.005393 0.005402 -0.006255 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 0.000007 0.008115 -0.008113 0.000022 0.000000 0.027010 -0.003380 -0.027006 0.003380 -0.000001 0.000000 0.009685 -0.009684 -0.000000 0.000029 -0.039549 -0.000164 0.039564 -0.000001 0.007475 -0.013666 -0.008928 -0.007475 -0.000016 0.008932 0.013670 0.001847 0.000820 -0.000816 -0.001842 0.082869 0.028543 0.028540 0.547066 0.008945 0.059446 -0.000889 0.059448 -0.000890 0.037106 0.001682 -0.000556 -0.000555 -0.000436 -0.049942 0.012079 -0.282806 0.012065 -0.010807 -0.006047 0.002299 -0.001378 -0.006049 0.024644 -0.001382 0.002297 -0.001809 -0.001819 -0.001817 -0.001808 -0.000002 -0.014607 0.014604 -0.000027 -0.000000 -0.013652 -0.004657 0.013653 0.004656 0.000001 -0.000000 0.002358 -0.002356 -0.000000 -0.000002 -0.017915 0.000040 0.017908 0.000010 -0.007343 -0.004267 -0.000852 0.007347 -0.000025 0.000852 0.004270 -0.003673 -0.008579 0.008582 0.003679 -0.2602 0.0 0.9655 -0.0 1.0 -1.0E-4 0.9655 0.0 0.2602 -0.1367 -0.0564 0.1931 -18.345 -7.568 25.913 -6.546 -2.7 9.246 -6.119 -2.524 8.643 1 C 13 -0.5678 0.2668 0.7787 0.6983 0.6571 0.2839 -0.4359 0.705 -0.5594 -0.0429 0.0193 0.0236 -5.756 2.592 3.164 -2.054 0.925 1.129 -1.92 0.865 1.055 2 C 13 -0.5677 -0.2668 0.7788 0.6984 -0.657 0.284 0.4359 0.7051 0.5593 -0.0429 0.0193 0.0236 -5.755 2.592 3.163 -2.054 0.925 1.129 -1.92 0.865 1.055 3 C 13 -0.6502 0.0 0.7597 0.0 1.0 -0.0 0.7597 -0.0 0.6502 -0.7322 0.3571 0.3752 -98.261 47.917 50.343 -35.062 17.098 17.964 -32.776 15.984 16.793 4 C 13 -0.394 0.0 0.9191 0.0 1.0 -0.0 0.9191 -0.0 0.394 -0.0142 0.0036 0.0105 -1.901 0.487 1.413 -0.678 0.174 0.504 -0.634 0.163 0.471 5 C 13 0.762 -0.2714 -0.588 0.0189 0.9169 -0.3986 0.6473 0.2926 0.7038 -0.0814 0.0305 0.0509 -10.925 4.093 6.833 -3.898 1.46 2.438 -3.644 1.365 2.279 6 C 13 0.2661 0.6585 0.704 -0.5615 -0.4877 0.6685 0.7835 -0.5731 0.2399 -0.0073 0.0016 0.0057 -3.868 0.846 3.022 -1.38 0.302 1.078 -1.29 0.282 1.008 7 H 1 0.762 0.2714 -0.588 -0.019 0.917 0.3985 0.6473 -0.2925 0.7038 -0.0814 0.0305 0.0509 -10.925 4.093 6.833 -3.898 1.46 2.438 -3.644 1.365 2.279 8 C 13 0.2662 -0.6584 0.704 -0.5613 0.4879 0.6685 0.7836 0.5732 0.2397 -0.0073 0.0016 0.0057 -3.869 0.846 3.022 -1.38 0.302 1.078 -1.29 0.282 1.008 9 H 1 0.767 0.0 -0.6417 -1.0E-4 1.0 -1.0E-4 0.6417 1.0E-4 0.767 -0.0473 0.0192 0.0281 -6.35 2.582 3.767 -2.266 0.921 1.344 -2.118 0.861 1.257 10 C 13 -0.3227 0.0 0.9465 0.0 1.0 -0.0 0.9465 -0.0 0.3227 -0.0033 0.001 0.0023 -1.738 0.537 1.201 -0.62 0.192 0.429 -0.58 0.179 0.401 11 H 1 -0.5211 0.8468 -0.1069 -0.5995 -0.274 0.752 0.6075 0.4559 0.6504 -0.0145 0.0065 0.008 -7.737 3.455 4.282 -2.761 1.233 1.528 -2.581 1.153 1.428 12 H 1 0.521 0.8469 0.1068 -0.5995 0.274 0.7521 0.6076 -0.4558 0.6504 -0.0145 0.0065 0.008 -7.737 3.455 4.282 -2.761 1.233 1.528 -2.581 1.153 1.428 13 H 1 0.9989 0.0 0.0473 -0.0473 0.0 0.9989 -0.0 1.0 -0.0 -0.007 0.0022 0.0047 -3.732 1.199 2.532 -1.332 0.428 0.904 -1.245 0.4 0.845 14 H 1 0.9795 -1.0E-4 0.2014 -8.0E-4 1.0 0.0045 -0.2014 -0.0046 0.9795 -0.1682 0.0832 0.085 -22.573 11.171 11.402 -8.055 3.986 4.068 -7.529 3.726 3.803 15 C 13 0.0906 0.4051 0.9098 0.7018 0.6222 -0.3469 0.7066 -0.6699 0.2279 -0.0371 -0.0227 0.0598 -4.981 -3.04 8.021 -1.777 -1.085 2.862 -1.662 -1.014 2.676 16 C 13 0.2289 -0.0014 0.9734 4.0E-4 1.0 0.0013 0.9734 -1.0E-4 -0.2289 -0.4235 -0.4222 0.8457 -56.826 -56.653 113.479 -20.277 -20.215 40.492 -18.955 -18.897 37.853 17 C 13 0.0908 -0.4049 0.9099 0.7017 -0.6223 -0.3469 0.7067 0.6699 0.2276 -0.0371 -0.0227 0.0598 -4.984 -3.04 8.024 -1.778 -1.085 2.863 -1.662 -1.014 2.676 18 C 13 0.3551 -5.0E-4 0.9348 5.0E-4 1.0 3.0E-4 0.9348 -3.0E-4 -0.3551 -0.017 0.0014 0.0156 -9.071 0.773 8.299 -3.237 0.276 2.961 -3.026 0.258 2.768 19 H 1 0.8666 -0.3125 0.3891 -0.1013 0.6533 0.7503 0.4886 0.6897 -0.5344 -0.0082 -0.0062 0.0144 -1.099 -0.831 1.93 -0.392 -0.297 0.689 -0.367 -0.277 0.644 20 C 13 0.7743 0.6319 0.0333 -0.4554 0.5199 0.7227 0.4394 -0.5747 0.6904 -0.0185 0.0045 0.014 -9.88 2.396 7.483 -3.525 0.855 2.67 -3.295 0.799 2.496 21 H 1 0.7336 0.6156 0.2879 -0.2083 -0.1996 0.9575 -0.6469 0.7624 0.0182 -0.0081 -0.0023 0.0105 -4.34 -1.24 5.58 -1.549 -0.442 1.991 -1.448 -0.414 1.861 22 H 1 0.8662 0.3104 0.3915 -0.1042 -0.6541 0.7492 -0.4887 0.6898 0.5343 -0.0082 -0.0062 0.0144 -1.099 -0.832 1.931 -0.392 -0.297 0.689 -0.367 -0.278 0.644 23 C 13 2.0E-4 1.0 2.0E-4 0.9045 -1.0E-4 -0.4266 0.4266 -3.0E-4 0.9045 -0.0543 -0.0048 0.0591 -28.986 -2.547 31.533 -10.343 -0.909 11.252 -9.669 -0.85 10.518 24 H 1 0.7334 -0.6157 0.2882 -0.2084 0.2 0.9574 0.6471 0.7622 -0.0184 -0.0081 -0.0023 0.0105 -4.342 -1.24 5.582 -1.549 -0.442 1.992 -1.448 -0.414 1.862 25 H 1 0.7742 -0.632 0.0334 -0.4556 -0.5198 0.7226 0.4394 0.5747 0.6904 -0.0185 0.0045 0.014 -9.883 2.398 7.485 -3.526 0.856 2.671 -3.297 0.8 2.497 26 H 1 0.5985 0.09 0.796 0.7931 -0.2069 -0.5729 0.1131 0.9742 -0.1952 -0.008 -0.0051 0.0131 -4.288 -2.712 6.999 -1.53 -0.968 2.498 -1.43 -0.905 2.335 27 H 1 0.9596 0.1474 0.2397 -0.263 0.7726 0.5779 -0.1 -0.6176 0.7801 -0.0072 -0.0052 0.0124 -3.824 -2.801 6.625 -1.365 -0.999 2.364 -1.276 -0.934 2.21 28 H 1 0.9596 -0.1477 0.2395 0.2631 0.7728 -0.5776 -0.0998 0.6173 0.7804 -0.0072 -0.0053 0.0124 -3.826 -2.802 6.628 -1.365 -1.0 2.365 -1.276 -0.935 2.211 29 H 1 7.72367875e-02 1.32350849e-05 5.45107871e-01 2.07051741e+02 -2.04202201e-03 1.24220349e+02 1.03417317e+01 -9.00913445e-04 1.15514625e+02 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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 -0.058998171 -0.000027294 0.031356862 0.003109654 0.008921312 0.001665812 0.003090025 -0.008916249 0.001674734 0.018464598 0.000003554 -0.020001084 0.003579995 -0.000002625 0.004716581 0.002321711 0.001970867 -0.006049799 -0.000904043 0.000318483 -0.001862792 0.002322037 -0.001985928 -0.006053384 -0.000899143 -0.000316757 -0.001861667 0.002623559 0.000005175 -0.000508302 0.001591139 0.000000510 -0.000064697 0.000294920 0.000419164 0.000663998 0.000295336 -0.000418674 0.000665336 0.000041720 -0.000000083 -0.000515818 0.080661749 0.000061048 -0.018352901 0.002308709 0.003011641 0.001693684 -0.053178664 -0.000017758 0.000327165 0.002347637 -0.003011626 0.001669897 -0.007779802 -0.000030587 0.001261505 0.001178797 0.003419785 0.003638688 -0.002226171 -0.001555175 0.001394060 0.000013380 0.000076648 -0.000432480 0.001123612 -0.003407650 0.003591871 -0.000752593 -0.000011862 -0.000043980 -0.000000611 -0.000065308 -0.000440756 -0.002204127 0.001545961 0.001411009 0.000140128 -0.000092653 -0.000084626 0.000645318 0.000209786 0.000307654 0.000642112 -0.000193360 0.000309105 0.000147189 0.000089651 -0.000075675 0.080661749 0.013071052 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4114 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.64D+02 8.43D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.65D+01 8.20D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.24D-01 1.88D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.61D-02 2.21D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.74D-04 2.03D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.14D-06 2.21D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.98D-08 1.90D-05. 61 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.49D-10 2.08D-06. 20 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 2.02D-12 1.40D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.49D-14 9.82D-09. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.32D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 715 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4467 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.64D+02 8.37D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.60D+01 7.96D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.34D-01 1.93D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.61D-02 2.29D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.73D-04 1.98D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.18D-06 2.32D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 3.09D-08 2.07D-05. 61 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.70D-10 2.07D-06. 19 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 2.24D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.66D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.52D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.27D-15 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4485 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.64D+02 8.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.60D+01 7.95D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.34D-01 1.93D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.62D-02 2.30D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.73D-04 1.99D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.19D-06 2.33D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 3.10D-08 2.08D-05. 61 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.70D-10 2.06D-06. 19 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 2.24D-12 1.44D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.66D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.52D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.40D-15 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -542.056515418684 -542.102648348471 -0.046132929787 -542.157868298934 -0.055219950463 -542.162995228770 -0.005126929835 -542.164349592061 -0.001354363292 -542.165182907426 -0.000833315365 -542.165627473432 -0.000444566006 -542.165898079047 -0.000270605615 -542.166019150245 -0.000121071197 -542.166088335098 -0.000069184853 -542.166100989162 -0.000012654064 -542.166105085279 -0.000004096118 -542.166105485082 -0.000000399803 -542.166105528351 -0.000000043269 -542.166105539337 -0.000000010986 -542.166105543316 -0.000000003979 -542.166105544389 -0.000000001073 -542.166105544602 -0.000000000213 -542.166105544626 -0.000000000024 -542.166105544622 0.000000000004 -542.166105545 20 0.4486 5.357483787586e+02 -3.034446570120e+03 1.065995142661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049858 LenY= 3220965317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.4486 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.64D+02 8.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.60D+01 7.95D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.34D-01 1.93D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.62D-02 2.30D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.73D-04 1.99D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.19D-06 2.33D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 3.10D-08 2.08D-05. 61 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.70D-10 2.06D-06. 19 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 2.24D-12 1.44D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.66D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.52D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.619 0.000 125.023 14.720 -0.000 118.558 222.732 -0.000 144.650 22.333 0.000 154.084 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 C C C C C C H C H C H H H H C C C C H C H H C H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.18620 -0.02756 -0.02756 -0.21823 0.00249 0.00969 0.00113 0.00969 0.00113 -0.03912 -0.00078 -0.00123 -0.00123 -0.00502 -0.00242 0.07374 0.17855 0.07374 0.01589 -0.02569 -0.00022 -0.00037 -0.02569 -0.00465 -0.00037 -0.00022 0.00037 0.00334 0.00334 0.00037 104.66073 -15.49118 -15.49123 -122.66658 1.39985 5.44433 2.51495 5.44429 2.51499 -21.98892 -1.75290 -2.75831 -2.75830 -11.21247 -1.36196 41.44612 100.36330 41.44737 35.52105 -14.44234 -0.48252 -0.83264 -14.44228 -10.39393 -0.83278 -0.48233 0.83239 7.47456 7.47419 0.83246 37.34555 -5.52764 -5.52766 -43.77049 0.49950 1.94267 0.89740 1.94266 0.89741 -7.84619 -0.62548 -0.98423 -0.98423 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -542.1661055 0.44856 0. 0.039909 9.829E-9 2.274E-6 0.2565972 0.2675597 -541.8985458 -541.8976016 -541.9478056 C01 [X(C14H16)] 0.0136253 -0.0000046 0.6327515 0.4769093 -0.0000257 0.7628389 -0.0000174 -0.0926774 -0.0000225 -0.1890969 0.0000076 -0.2587428 -0.0213667 0.05918 -0.0864388 -0.141217 0.102261 -0.3251853 -0.1490199 -0.103784 0.0598525 -0.0213598 -0.0591709 -0.0864195 0.1412282 0.1022488 0.3251909 -0.1490117 0.1037941 0.0598588 0.5767521 -0.0000183 -0.4630008 -0.0000305 -0.1359723 0.0000178 0.7362473 -0.0000221 -0.3540921 -0.0454198 -0.0000004 0.0177208 0.0000007 -0.0512362 -0.0000004 -0.1419566 0.0000049 -0.1002036 -0.0961117 -0.0429859 -0.0529324 -0.5386711 0.1482812 0.1045085 -0.1624766 0.1517884 0.2824415 0.0360417 -0.0688046 0.0670225 0.0009535 -0.0928168 0.0999295 -0.0339082 0.1222064 -0.0064736 -0.0960754 0.0430022 -0.0529383 0.5386908 0.1482485 -0.104508 -0.1624778 -0.1517805 0.2824375 0.0360464 0.0687949 0.0670172 -0.0009612 -0.0928172 -0.0999349 -0.0339158 -0.1222056 -0.0064767 -0.1634827 0.0000027 -0.0309552 0.0000012 -0.085867 0.0000007 0.091864 -0.0000035 -0.025796 -0.0476002 0.000005 -0.1275422 0.000005 0.0792532 0.0000051 -0.1105477 0.0000045 -0.0486226 0.0454225 0.050636 0.0318546 0.1085356 -0.0982048 -0.1110171 0.0898602 -0.1183269 -0.0182338 0.0454126 -0.0506456 0.0318606 -0.1085459 -0.0981983 0.1110136 0.0898661 0.11832 -0.0182301 -0.2334231 0.0000095 0.0454461 0.0000107 0.0792443 -0.0000015 -0.0807835 0.0000025 0.0872978 -1.143757 0.0000359 -0.5575286 0.0000316 -0.0932522 0.000015 0.3254367 -0.0000121 0.107021 0.2347686 -0.0091258 -0.0469466 -0.0701418 0.0976525 -0.0161256 -0.1395419 0.0384111 0.0368669 -0.0241209 -0.0000006 0.3009797 -0.0000058 0.0892735 -0.0000076 0.466292 -0.0000137 0.0498103 0.2347774 0.0091217 -0.0469461 0.0701287 0.0976534 0.0161252 -0.1395583 -0.0384012 0.0368775 0.1814548 -0.0000065 0.0282708 -0.0000051 -0.0276836 0.0000012 -0.112931 0.0000046 -0.0644555 0.1114288 0.0319211 0.0544386 0.2201418 0.0550557 -0.0594636 0.0906912 -0.0139882 0.0895989 0.0269456 0.0289727 0.0674673 -0.0774958 0.0389286 0.0393213 0.0213406 -0.0340449 -0.0601491 0.0418303 0.0662728 -0.0314516 0.0281934 -0.0736737 0.0387466 -0.059344 0.058008 0.0339763 0.1114202 -0.0319266 0.0544305 -0.2201399 0.0550662 0.0594647 0.0906937 0.0139846 0.089593 -0.2341823 0.0000074 0.122154 0.0000078 -0.0041367 -0.0000042 -0.0196252 0. -0.0634871 0.0418253 -0.0662716 -0.0314606 -0.0281947 -0.0736649 -0.0387535 -0.0593457 -0.0580141 0.0339672 0.0269496 -0.0289817 0.0674665 0.0774994 0.0389246 -0.03932 0.0213525 0.034053 -0.0601502 -0.0083158 -0.0532647 0.0147855 -0.116852 -0.0917466 0.0543916 0.0543894 0.0834928 0.022829 -0.0422343 -0.0188546 -0.0669907 -0.0624532 0.0358081 0.0368894 -0.1944432 -0.0533668 -0.1050735 -0.0422215 0.0188536 -0.0669854 0.0624491 0.0358046 -0.0368903 -0.1944312 0.053372 -0.1050784 -0.0083141 0.0532681 0.0147832 0.116854 -0.0917565 -0.0543869 0.0543816 -0.0834908 0.0228372 232.5251429|-0.0031866|125.0227991|-15.0802254|0.0005248|118.6522264 -0.000000266 0.000000000 0.000001318 -0.000000994 -0.000000002 0.000002703 -0.000000995 0.000000003 0.000002702 0.000001665 -0.000000001 0.000002206 -0.000001618 0.000000006 0.000004162 0.000001128 -0.000000005 0.000003641 -0.000001933 -0.000000000 0.000002301 0.000001127 -0.000000004 0.000003641 -0.000001934 0.000000000 0.000002301 0.000000487 0.000000007 0.000005086 -0.000003000 -0.000000000 0.000005020 0.000002040 0.000000000 0.000004061 0.000002040 0.000000001 0.000004062 0.000000798 0.000000001 0.000006685 -0.000000716 0.000000000 -0.000001564 0.000000435 -0.000000001 -0.000001981 -0.000000775 0.000000003 -0.000004375 0.000000431 0.000000001 -0.000001987 -0.000002281 -0.000000001 -0.000001239 0.000000356 -0.000000000 -0.000004277 0.000001944 -0.000000001 -0.000001339 -0.000000335 -0.000000002 -0.000001311 0.000000355 0.000000002 -0.000004262 -0.000002258 -0.000000001 -0.000005090 -0.000000333 -0.000000002 -0.000001324 0.000001940 -0.000000002 -0.000001339 -0.000000471 0.000000001 -0.000004899 0.000001816 -0.000000001 -0.000005004 0.000001819 -0.000000001 -0.000005007 -0.000000472 0.000000002 -0.000004889 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;20;23;7;9;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6678,0,.2127;1.5912,-1.1493,.6884;1.5913,1.1491,.6884;1.2489,0,-1.1048;2.5738,-.0001,1.1075;2.2205,-1.1524,-.7394;1.3197,-2.0047,1.3213;2.2206,1.1523,-.7393;1.3199,2.0046,1.3214;3.1941,-.0001,-.3078;3.1499,-.0001,2.0386;2.505,-2.0164,-1.3529;2.5051,2.0163,-1.3529;4.2701,-.0001,-.5174;-1.2838,0,.485;-1.563,-1.3133,-.2731;-3.1732,.0001,.5544;-1.563,1.3134,-.273;-1.0632,0,1.5558;-3.1002,-1.2991,-.2193;-1.1296,-1.2683,-1.2865;-1.1155,-2.1746,.2442;-3.1001,1.2993,-.2193;-3.6535,.0001,1.5398;-1.1154,2.1747,.2443;-1.1294,1.2685,-1.2864;-3.522,-2.1477,.3373;-3.5965,-1.2615,-1.2035;-3.5964,1.2617,-1.2035;-3.5219,2.1479,.3372; Gaussian 16 GINC-N6003 ZW519 G-TS-cubene-fo-2_20_tight_redo ES64L-G16RevC.02 84 C1[X(C14H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;20;23;7;9;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6678,0,.2127;1.5912,-1.1493,.6884;1.5913,1.1491,.6884;1.2489,0,-1.1048;2.5738,-.0001,1.1075;2.2205,-1.1524,-.7394;1.3197,-2.0047,1.3213;2.2206,1.1523,-.7393;1.3199,2.0046,1.3214;3.1941,-.0001,-.3078;3.1499,-.0001,2.0386;2.505,-2.0164,-1.3529;2.5051,2.0163,-1.3529;4.2702,-.0001,-.5174;-1.2838,0,.485;-1.563,-1.3133,-.2731;-3.1732,.0001,.5544;-1.563,1.3134,-.273;-1.0632,0,1.5558;-3.1002,-1.2991,-.2193;-1.1296,-1.2683,-1.2865;-1.1155,-2.1746,.2442;-3.1001,1.2993,-.2193;-3.6535,.0001,1.5398;-1.1154,2.1747,.2443;-1.1294,1.2685,-1.2865;-3.522,-2.1477,.3373;-3.5965,-1.2615,-1.2035;-3.5964,1.2617,-1.2035;-3.5219,2.1479,.3372; G-TS-cubene-fo-2_20_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9492041.1.houk_pod_xgold.q/Gau-10309.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.5491 1.5491 1.4399 1.9705 1.569 1.5603 1.0982 1.569 1.5603 1.0982 1.551 1.551 1.5453 1.0949 1.5691 1.0972 1.5691 1.0972 1.0962 1.5419 1.5419 1.0933 1.5381 1.1031 1.0999 1.5139 1.5139 1.0962 1.5381 1.0999 1.1031 1.099 1.1029 1.1029 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 95.7775 92.3166 123.2271 92.3166 123.2271 121.7435 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 92.1327 92.1327 95.9742 94.1848 90.3867 123.8211 90.3867 123.8211 124.5919 87.7921 89.834 128.162 84.7123 128.0056 124.8321 87.7921 89.834 128.162 84.7123 128.0056 124.8321 90.1603 90.1603 124.6865 94.5149 123.8132 123.8132 96.3971 96.3971 86.3028 116.8094 121.2015 121.2017 98.9703 110.229 111.2273 115.1164 113.4146 107.705 118.2247 118.7231 118.7229 98.9703 111.227 110.2295 113.4143 115.1166 107.7052 94.2465 113.2141 114.76 112.6648 113.8984 107.7848 94.2465 113.898 112.6652 114.7596 113.2145 107.7848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 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 D155 D156 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 30 -2.8402 -92.6552 128.0453 89.7249 -0.0901 -139.3896 -139.2825 130.9026 -8.397 2.8402 92.6552 -128.0453 -89.7249 0.09 139.3896 139.2824 -130.9026 8.3969 0.0906 -95.9718 95.9719 -0.0906 -131.9688 131.9688 -58.529 -176.5155 62.4777 176.5141 58.5275 -62.4793 58.9926 -58.994 179.9992 2.7975 -87.6186 138.917 90.5808 0.1648 -133.2996 -130.1681 139.4159 5.9515 0.0836 84.7984 -138.8023 -84.8771 -0.1623 136.237 138.4843 -136.8009 -0.4016 -2.7975 87.6186 -138.917 -90.5808 -0.1648 133.2996 130.1681 -139.4159 -5.9515 -0.0836 -84.7984 138.8023 84.8771 0.1623 -136.237 -138.4843 136.8009 0.4016 -0.0899 -90.1275 138.9027 92.2793 2.2417 -128.728 0.0899 90.1275 -138.9027 -92.2793 -2.2417 128.728 -0.1639 94.3515 -132.9062 -94.3515 0.1639 132.9062 132.7423 -132.7423 0.0 0.1648 -90.0087 133.5434 87.9629 -2.2106 -138.6586 -138.4903 131.3362 -5.1117 -0.1648 90.0087 -133.5434 -87.9629 2.2106 138.6586 138.4903 -131.3362 5.1117 -174.5746 -53.5015 65.894 -74.0723 47.0009 166.3964 95.8813 -143.0456 -23.6501 174.5719 -65.8974 53.4983 74.0695 -166.3998 -47.0041 -95.884 23.6467 143.0424 -0.4411 -117.3314 118.349 -117.8675 125.2421 0.9226 117.4507 0.5604 -123.7592 83.907 -158.7486 -35.5818 -119.7309 -2.3866 120.7803 -83.9098 35.5785 158.7453 119.7281 -120.7836 2.3832 0.4444 -118.3451 117.3354 -117.4467 123.7638 -0.5558 117.8714 -0.9181 -125.2376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.22222 0.00008 0.00298 0.00375 0.00939 0.01062 0.01282 0.01310 0.01349 0.01515 0.01590 0.01811 0.01939 0.01943 0.02216 0.02243 0.02331 0.02526 0.02802 0.02901 0.03014 0.03037 0.03130 0.03563 0.03926 0.03961 0.04376 0.04523 0.04627 0.04807 0.05144 0.05483 0.05695 0.05881 0.06076 0.06181 0.06279 0.06688 0.07207 0.07449 0.07653 0.07942 0.07978 0.08841 0.09409 0.10289 0.10356 0.11102 0.11409 0.11982 0.12700 0.13654 0.13927 0.14600 0.14856 0.16413 0.17662 0.18856 0.21871 0.23709 0.24083 0.25899 0.26012 0.26582 0.27592 0.29666 0.30226 0.32118 0.33357 0.33447 0.33540 0.33794 0.34250 0.34251 0.34444 0.34489 0.34596 0.34607 0.34922 0.34924 0.35181 0.35249 0.35509 0.35538 R4 D142 D136 D112 D121 1 0.55827 -0.20708 0.20707 -0.20623 0.20622 R3 D113 D123 R29 R23 Angle between quadratic step and forces= 81.80 degrees. 1 2 0.00001089 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 D155 D156 2.92740 2.92740 2.72107 3.72372 2.96493 2.94847 2.07531 2.96493 2.94847 2.07531 2.93090 2.93090 2.92015 2.06912 2.96515 2.07346 2.96515 2.07346 2.07158 2.91378 2.91378 2.06599 2.90667 2.08465 2.07847 2.86081 2.86081 2.07146 2.90667 2.07847 2.08465 2.07690 2.08422 2.08422 2.07690 1.67163 1.61123 2.15072 1.61123 2.15072 2.12483 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.48265 1.53167 2.22366 1.56414 2.17900 2.24659 1.60802 1.60802 1.67507 1.64384 1.57755 2.16109 1.57755 2.16109 2.17454 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.57359 1.57359 2.17619 1.64960 2.16095 2.16095 1.68245 1.68245 1.50627 2.03871 2.11536 2.11537 1.72736 1.92386 1.94128 2.00916 1.97946 1.87981 2.06341 2.07211 2.07210 1.72736 1.94128 1.92387 1.97945 2.00916 1.87981 1.64491 1.97596 2.00294 1.96637 1.98790 1.88120 1.64491 1.98789 1.96638 2.00293 1.97597 1.88120 -0.04957 -1.61714 2.23481 1.56599 -0.00157 -2.43281 -2.43094 2.28468 -0.14655 0.04957 1.61714 -2.23481 -1.56599 0.00157 2.43281 2.43094 -2.28468 0.14655 0.00158 -1.67502 1.67503 -0.00158 -2.30329 2.30329 -1.02152 -3.08078 1.09044 3.08075 1.02150 -1.09047 1.02961 -1.02964 3.14158 0.04882 -1.52923 2.42456 1.58093 0.00288 -2.32652 -2.27186 2.43327 0.10387 0.00146 1.48001 -2.42256 -1.48139 -0.00283 2.37778 2.41701 -2.38763 -0.00701 -0.04882 1.52923 -2.42456 -1.58093 -0.00288 2.32652 2.27186 -2.43327 -0.10387 -0.00146 -1.48001 2.42256 1.48139 0.00283 -2.37778 -2.41701 2.38763 0.00701 -0.00157 -1.57302 2.42431 1.61058 0.03913 -2.24673 0.00157 1.57302 -2.42431 -1.61058 -0.03913 2.24673 -0.00286 1.64674 -2.31965 -1.64674 0.00286 2.31965 2.31679 -2.31679 0.00000 0.00288 -1.57095 2.33077 1.53524 -0.03858 -2.42005 -2.41711 2.29225 -0.08922 -0.00288 1.57095 -2.33077 -1.53524 0.03858 2.42005 2.41711 -2.29225 0.08922 -3.04690 -0.93378 1.15007 -1.29280 0.82032 2.90417 1.67344 -2.49662 -0.41277 3.04685 -1.15013 0.93372 1.29276 -2.90422 -0.82038 -1.67349 0.41271 2.49656 -0.00770 -2.04782 2.06558 -2.05718 2.18589 0.01610 2.04990 0.00978 -2.16001 1.46445 -2.77069 -0.62102 -2.08970 -0.04165 2.10801 -1.46450 0.62096 2.77063 2.08965 -2.10807 0.04159 0.00776 -2.06551 2.04789 -2.04983 2.16009 -0.00970 2.05724 -0.01602 -2.18581 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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2.23412 2.17873 1.53226 1.56790 2.23685 1.47851 2.23412 2.17873 1.57359 1.57359 2.17619 1.64960 2.16095 2.16095 1.68245 1.68245 1.50627 2.03871 2.11537 2.11537 1.72736 1.92386 1.94128 2.00916 1.97946 1.87981 2.06341 2.07211 2.07211 1.72736 1.94128 1.92386 1.97945 2.00916 1.87981 1.64491 1.97596 2.00294 1.96637 1.98790 1.88120 1.64491 1.98790 1.96638 2.00293 1.97596 1.88120 -0.04957 -1.61714 2.23481 1.56599 -0.00157 -2.43281 -2.43094 2.28468 -0.14655 0.04957 1.61714 -2.23481 -1.56599 0.00157 2.43281 2.43094 -2.28468 0.14655 0.00158 -1.67502 1.67503 -0.00158 -2.30329 2.30329 -1.02152 -3.08077 1.09045 3.08076 1.02151 -1.09046 1.02962 -1.02963 3.14159 0.04882 -1.52923 2.42456 1.58093 0.00288 -2.32652 -2.27186 2.43327 0.10387 0.00146 1.48001 -2.42256 -1.48139 -0.00283 2.37778 2.41701 -2.38763 -0.00701 -0.04882 1.52923 -2.42456 -1.58093 -0.00288 2.32652 2.27186 -2.43327 -0.10387 -0.00146 -1.48001 2.42256 1.48139 0.00283 -2.37778 -2.41701 2.38763 0.00701 -0.00157 -1.57302 2.42431 1.61058 0.03913 -2.24673 0.00157 1.57302 -2.42431 -1.61058 -0.03913 2.24673 -0.00286 1.64674 -2.31965 -1.64674 0.00286 2.31965 2.31679 -2.31679 0.00000 0.00288 -1.57095 2.33077 1.53524 -0.03858 -2.42005 -2.41711 2.29225 -0.08922 -0.00288 1.57095 -2.33077 -1.53524 0.03858 2.42005 2.41711 -2.29225 0.08922 -3.04689 -0.93376 1.15009 -1.29279 0.82034 2.90418 1.67346 -2.49660 -0.41275 3.04687 -1.15011 0.93374 1.29277 -2.90420 -0.82036 -1.67348 0.41273 2.49658 -0.00772 -2.04784 2.06556 -2.05720 2.18586 0.01608 2.04988 0.00975 -2.16003 1.46447 -2.77067 -0.62100 -2.08968 -0.04163 2.10803 -1.46449 0.62098 2.77065 2.08967 -2.10805 0.04161 0.00774 -2.06553 2.04787 -2.04986 2.16006 -0.00973 2.05722 -0.01605 -2.18583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.787171e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 20 21 22 20 23 24 23 25 26 27 28 29 30 1.5491 1.5491 1.4399 1.9705 1.569 1.5603 1.0982 1.569 1.5603 1.0982 1.551 1.551 1.5453 1.0949 1.5691 1.0972 1.5691 1.0972 1.0962 1.5419 1.5419 1.0933 1.5381 1.1031 1.0999 1.5139 1.5139 1.0962 1.5381 1.0999 1.1031 1.099 1.1029 1.1029 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 20 20 21 20 20 23 15 15 15 23 23 25 16 16 16 17 17 27 17 17 17 18 18 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 20 21 22 21 22 22 23 24 24 23 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 95.7775 92.3166 123.2271 92.3166 123.2271 121.7435 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 84.9497 87.7584 127.4065 89.6185 124.8476 128.72 92.1327 92.1327 95.9742 94.1848 90.3867 123.8211 90.3867 123.8211 124.5919 87.7921 89.834 128.162 84.7123 128.0056 124.8321 87.7921 89.834 128.162 84.7123 128.0056 124.8321 90.1603 90.1603 124.6865 94.5149 123.8132 123.8132 96.3971 96.3971 86.3028 116.8094 121.2015 121.2017 98.9703 110.229 111.2273 115.1164 113.4146 107.705 118.2247 118.7231 118.7229 98.9703 111.227 110.2295 113.4143 115.1166 107.7052 94.2465 113.2141 114.76 112.6648 113.8984 107.7848 94.2465 113.898 112.6652 114.7596 113.2145 107.7848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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 D155 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 24 24 24 15 15 15 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 23 25 26 23 25 26 23 25 26 17 27 28 17 27 28 17 27 28 16 27 28 16 27 28 18 29 30 18 29 30 17 29 30 17 29 30 17 29 -2.8402 -92.6552 128.0453 89.7249 -0.0901 -139.3896 -139.2825 130.9026 -8.397 2.8402 92.6552 -128.0453 -89.7249 0.09 139.3896 139.2824 -130.9026 8.3969 0.0906 -95.9718 95.9719 -0.0906 -131.9688 131.9688 -58.529 -176.5155 62.4777 176.5141 58.5275 -62.4793 58.9926 -58.994 179.9992 2.7975 -87.6186 138.917 90.5808 0.1648 -133.2996 -130.1681 139.4159 5.9515 0.0836 84.7984 -138.8023 -84.8771 -0.1623 136.237 138.4843 -136.8009 -0.4016 -2.7975 87.6186 -138.917 -90.5808 -0.1648 133.2996 130.1681 -139.4159 -5.9515 -0.0836 -84.7984 138.8023 84.8771 0.1623 -136.237 -138.4843 136.8009 0.4016 -0.0899 -90.1275 138.9027 92.2793 2.2417 -128.728 0.0899 90.1275 -138.9027 -92.2793 -2.2417 128.728 -0.1639 94.3515 -132.9062 -94.3515 0.1639 132.9062 132.7423 -132.7423 0.0 0.1648 -90.0087 133.5434 87.9629 -2.2106 -138.6586 -138.4903 131.3362 -5.1117 -0.1648 90.0087 -133.5434 -87.9629 2.2106 138.6586 138.4903 -131.3362 5.1117 -174.5746 -53.5015 65.894 -74.0723 47.0009 166.3964 95.8813 -143.0456 -23.6501 174.5719 -65.8974 53.4983 74.0695 -166.3998 -47.0041 -95.884 23.6467 143.0424 -0.4411 -117.3314 118.349 -117.8675 125.2421 0.9226 117.4507 0.5604 -123.7592 83.907 -158.7486 -35.5818 -119.7309 -2.3866 120.7803 -83.9098 35.5785 158.7453 119.7281 -120.7836 2.3832 0.4444 -118.3451 117.3354 -117.4467 123.7638 -0.5558 117.8714 -0.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 276 A 276 462 290 50 50 890.5616097777 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0246666224 0.000000 1.549111 0.000000 1.549111 2.298398 0.000000 1.439927 2.157190 2.157190 0.000000 2.105590 1.568974 1.568974 2.578674 0.000000 2.155249 1.560265 2.780573 1.550966 2.205337 0.000000 2.381742 1.098206 3.228134 3.147968 2.374200 2.405019 0.000000 2.155250 2.780573 1.560265 1.550966 2.205337 2.304718 3.876112 0.000000 2.381742 3.228134 1.098205 3.147968 2.374200 3.876112 4.009225 2.405018 0.000000 2.579364 2.209591 2.209591 2.102142 1.545279 1.569092 3.191532 1.569092 3.191532 0.000000 3.081334 2.360709 2.360709 3.673526 1.094931 3.147826 2.807511 3.147826 2.807511 2.346897 0.000000 3.145170 2.398737 3.875909 2.388531 3.181813 1.097227 2.925185 3.240080 4.972391 2.373327 3.998014 0.000000 3.145170 3.875909 2.398737 2.388531 3.181813 3.240080 4.972391 1.097227 2.925184 2.373327 3.998014 4.032691 0.000000 3.675549 3.154507 3.154507 3.077807 2.348969 2.361818 4.012980 2.361818 4.012980 1.096231 2.790751 2.807018 2.807018 0.000000 1.970507 3.102896 3.102896 2.990299 3.907504 3.886762 3.390653 3.886762 3.390654 4.547543 4.697972 4.668903 4.668903 5.643644 0.000000 2.633899 3.301649 4.115586 3.213020 4.554575 3.815537 3.366088 4.540053 4.675628 4.935216 5.411094 4.267235 5.366739 5.984159 1.541906 0.000000 3.856243 4.902981 4.902981 4.723196 5.773611 5.665195 4.979345 5.665195 4.979346 6.425489 6.494944 6.320338 6.320338 7.520160 1.890743 2.236636 0.000000 2.633899 4.115586 3.301638 3.213033 4.554568 4.540063 4.675628 3.815539 3.366066 4.935218 5.411081 5.366754 4.267238 5.984161 1.541906 2.626698 2.236637 0.000000 2.190962 3.019787 3.019799 3.524828 3.664537 4.168707 3.122807 4.168716 3.122828 4.647337 4.240623 5.025765 5.025778 5.722094 1.093276 2.306362 2.335579 2.306364 0.000000 4.008987 4.780764 5.369148 4.624537 5.970085 5.348029 4.733582 5.881317 5.729240 6.427557 6.771136 5.763477 6.610297 7.489849 2.341571 1.538143 1.513873 3.031672 2.997936 0.000000 2.662111 3.364122 4.140991 2.701638 4.588555 3.396425 3.652688 4.169199 4.848977 4.610929 5.565839 3.711344 4.899393 5.599726 2.184192 1.103148 3.028966 2.807197 3.113137 2.241264 0.000000 2.812491 2.928346 4.309469 3.484132 4.368638 3.625078 2.668238 4.813002 4.955464 4.858634 5.112902 3.960308 5.763960 5.857798 2.194374 1.099878 3.009932 3.554422 2.540030 2.218147 1.778947 0.000000 4.008983 5.369144 4.780767 4.624525 5.970086 5.881306 5.729236 5.348024 4.733593 6.427552 6.771141 6.610282 5.763472 7.489843 2.341570 3.031639 1.513874 1.538143 2.997959 2.598338 3.408007 4.027528 0.000000 4.520521 5.436283 5.436277 5.570242 6.242305 6.405192 5.366537 6.405187 5.366528 7.092510 6.821604 7.096565 7.096557 8.186333 2.593889 3.062948 1.096169 3.062928 2.590350 2.255747 3.995906 3.584576 2.255746 0.000000 2.812525 4.309492 2.928374 3.484200 4.368660 4.813055 4.955471 3.625144 2.668241 4.858685 5.112908 5.764016 3.960384 5.857852 2.194369 3.554424 3.009898 1.099877 2.540017 4.027535 3.768022 4.349259 2.218142 3.584501 0.000000 2.662083 4.140976 3.364055 2.701625 4.588509 4.169194 4.848974 3.396371 3.652605 4.610892 5.565788 4.899405 3.711282 5.599688 2.184198 2.807224 3.028999 1.103148 3.113133 3.408097 2.536833 3.768024 2.241266 3.995916 1.778949 0.000000 4.709888 5.221658 6.094170 5.427163 6.508836 5.926730 4.942806 6.710177 6.453967 7.080622 7.212545 6.260904 7.518117 8.127764 3.105557 2.215054 2.186774 4.023673 3.484728 1.099046 3.022228 2.408444 3.517035 2.465082 4.948075 4.475662 0.000000 4.667070 5.523108 6.025296 5.007937 6.708571 5.836516 5.576418 6.315088 6.419718 6.964651 7.590523 6.149856 6.927935 7.996650 3.129080 2.236814 2.204787 3.410472 3.952537 1.102924 2.468362 3.014114 2.787945 3.020021 4.478761 3.534732 1.778999 0.000000 4.667023 6.025245 5.523078 5.007875 6.708532 6.315022 6.419668 5.836470 5.576406 6.964599 7.590491 6.927861 6.149814 7.996596 3.129047 3.410384 2.204783 2.236809 3.952532 2.787923 3.534567 4.478691 1.102924 3.020032 3.014128 2.468359 3.742153 2.523203 0.000000 4.709924 6.094210 5.221709 5.427181 6.508887 6.710200 6.454009 5.926761 4.942869 7.080658 7.212605 7.518133 6.260929 8.127800 3.105590 4.023664 2.186780 2.215058 3.484804 3.517030 4.475589 4.948105 1.099046 2.465086 2.408444 3.022213 4.295673 3.742148 1.778999 0.000000 C14H16 C1 1 C1 1 C1 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;20;23;7;9;11;12;13;14;19;21;22;24;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,0,.2158;-1.5813,1.1492,.6944;-1.5813,-1.1492,.6944;-1.2446,0,-1.0999;-2.5625,0,1.1166;-2.2151,1.1524,-.7313;-1.3078,2.0046,1.3265;-2.2151,-1.1524,-.7313;-1.3078,-2.0046,1.3265;-3.1873,0,-.2967;-3.1356,0,2.0496;-2.5016,2.0163,-1.344;-2.5016,-2.0163,-1.344;-4.264,0,-.5029;1.2931,0,.4819;1.5699,1.3133,-.277;3.1827,0,.5454;1.5699,-1.3134,-.277;1.0759,0,1.5534;3.1072,1.2992,-.2281;1.1332,1.2684,-1.2891;1.124,2.1746,.2417;3.1072,-1.2992,-.2281;3.6661,0,1.5292;1.124,-2.1746,.2418;1.1332,-1.2685,-1.289;3.5308,2.1478,.3271;3.6004,1.2616,-1.2138;3.6004,-1.2616,-1.2139;3.5308,-2.1478,.3271; 1.8370403 0.4869498 0.4445482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -542.166105544625 -542.166105545 1 0.4486 5.357483781767e+02 -3.034446576494e+03 1.065995149617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049858 LenY= 3220965317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.4486 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624901. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.64D+02 8.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.60D+01 7.95D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.34D-01 1.93D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.62D-02 2.30D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.73D-04 1.99D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.19D-06 2.33D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 3.10D-08 2.08D-05. 61 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 2.70D-10 2.06D-06. 19 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 2.24D-12 1.44D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.66D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.52D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 714 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.619 0.000 125.023 14.720 -0.000 118.558 222.732 -0.000 144.650 22.333 0.000 154.084 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 C C C C C C H C H C H H H H C C C C H C H H C H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.18620 -0.02756 -0.02756 -0.21823 0.00249 0.00969 0.00113 0.00969 0.00113 -0.03912 -0.00078 -0.00123 -0.00123 -0.00502 -0.00242 0.07373 0.17855 0.07374 0.01589 -0.02569 -0.00022 -0.00037 -0.02569 -0.00465 -0.00037 -0.00022 0.00037 0.00334 0.00334 0.00037 104.66078 -15.49121 -15.49125 -122.66653 1.39990 5.44426 2.51495 5.44422 2.51499 -21.98887 -1.75291 -2.75828 -2.75827 -11.21248 -1.36191 41.44609 100.36333 41.44735 35.52104 -14.44233 -0.48251 -0.83262 -14.44226 -10.39394 -0.83277 -0.48231 0.83239 7.47456 7.47419 0.83246 37.34557 -5.52765 -5.52766 -43.77047 0.49952 1.94265 0.89740 1.94263 0.89741 -7.84618 -0.62548 -0.98422 -0.98422 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