Gaussian 16 GINC-N7004 ZW519 E-TS-housan-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 46 46 252 (5D, 7F) def2SVP 75 75 75 75 75 75 75 C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] C1[X(C13H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9688,-1.1614,.0959;1.4351,.1192,-.5756;1.3758,-1.4417,.9823;1.9591,-2.0107,-.5996;1.9616,1.3434,.1245;1.7024,1.3805,1.1963;1.7143,2.2757,-.3914;1.3378,.1499,-1.6622;3.1887,.6762,-.2816;3.395,-.6606,.3878;3.6556,-.5936,1.4596;4.1676,-1.2625,-.108;3.804,1.0457,-1.1041;-.4097,.1115,-.2297;-.9521,-.0164,1.2168;-1.2653,-1.0302,-.8376;-1.3631,1.1179,-.581;-1.881,-1.1229,.6007;-2.0079,1.0617,.8353;-.3865,-.1304,2.1517;-2.3166,.0533,-1.2092;-.9119,-1.8882,-1.4261;-2.9299,-.0515,.2301;-2.1001,-2.071,1.1026;-2.3588,1.9065,1.4429;-2.8976,.1415,-2.137;-4.0035,-.1414,.4359; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492038.1.houk_pod_xgold.q/Gau-5426.inp" -scrdir="/work/9492038.1.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 E-TS-housan-cubene-fo_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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 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 (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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 23 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 18 21 22 19 21 23 24 23 25 23 26 27 1.5413 1.1028 1.0977 1.5395 1.5054 1.0914 1.877 1.1033 1.0939 1.4546 1.5092 1.0916 1.1051 1.0977 1.5501 1.5508 1.4301 1.5706 1.5565 1.0986 1.5673 1.5548 1.0988 1.5572 1.5611 1.5445 1.0949 1.567 1.0983 1.568 1.0982 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 18 18 21 14 14 19 15 15 15 16 16 23 15 15 15 17 17 23 16 16 16 17 17 23 18 18 18 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 19 21 21 16 23 24 23 24 24 17 23 25 23 25 25 17 23 26 23 26 26 19 21 27 21 27 27 112.0345 111.3292 97.6499 107.9304 115.3699 112.3344 110.6082 119.2098 104.8736 118.1184 105.1522 95.5063 113.3913 113.2465 78.0056 112.1105 119.0038 116.7397 113.4376 122.0491 123.8449 94.4397 114.968 112.8303 114.1226 112.431 107.7787 121.0769 118.2297 127.3778 96.4318 93.0996 93.0953 84.2025 87.2165 128.4983 89.4629 124.4203 129.029 84.2911 87.3434 127.3965 89.7077 124.8674 129.322 91.5589 91.4982 95.0743 94.9343 90.4029 123.2678 90.3195 123.401 125.0863 88.1125 90.0994 127.8778 85.2968 127.4281 124.9004 88.0564 89.9154 127.9944 85.1298 127.4699 125.0182 90.0335 90.0563 124.2504 94.4116 124.171 124.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 1 5 5 5 8 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 21 21 21 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 21 21 21 14 14 14 19 19 19 15 15 15 16 16 16 24 24 24 15 15 15 17 17 17 25 25 25 16 16 16 17 17 17 26 26 26 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 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 17 15 16 17 15 16 17 10 13 10 13 10 13 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 19 21 19 21 19 21 16 23 24 16 23 24 16 23 24 17 23 25 17 23 25 17 23 25 15 23 24 15 23 24 15 23 24 17 23 26 17 23 26 17 23 26 15 23 25 15 23 25 16 23 26 16 23 26 19 21 27 19 21 27 19 21 27 18 21 27 18 21 27 18 21 27 18 19 27 18 19 27 18 19 27 82.6433 -135.4398 -30.2369 -156.3877 -14.4707 90.7321 -38.7381 103.1788 -151.6183 -2.9665 116.2645 -119.5779 -121.8236 -2.5926 121.565 113.9015 -126.8676 -2.7099 -58.13 172.6614 58.4967 159.4893 30.2808 -83.8839 54.5723 -74.6362 171.1991 54.0136 -64.1514 176.6882 -62.6798 179.1553 59.9948 176.2132 58.0482 -61.1122 -64.6952 106.2691 45.5651 -143.4706 -174.8633 -3.899 48.1617 -71.7496 165.103 -122.6155 117.4731 -5.6742 -131.4471 138.8105 -1.2653 -2.8594 -92.6017 127.3224 90.6104 0.8681 -139.2078 133.4145 -136.6137 3.1172 2.865 92.8368 -127.4323 -90.6086 -0.6369 139.0941 -134.6476 130.2336 -0.867 -95.9858 95.7527 0.6338 2.822 -87.5335 138.6694 90.0787 -0.2768 -134.0739 -130.7226 138.9219 5.1248 -0.7965 84.4944 -138.9356 -85.0181 0.2729 136.8428 138.9205 -135.7886 0.7813 -2.8203 87.6117 -138.5825 -90.1797 0.2523 134.0581 129.5754 -139.9926 -6.1868 0.5829 -84.547 138.8175 84.8814 -0.2485 -136.884 -137.8266 137.0436 0.408 0.8627 -89.3925 139.3109 92.5058 2.2506 -129.0459 -0.6317 89.449 -139.2264 -92.3304 -2.2497 129.0749 0.275 94.6866 -132.5606 -94.6618 -0.2502 132.5026 132.7543 -132.8341 -0.0813 -0.2775 -90.3365 132.6163 87.8204 -2.2386 -139.2858 -138.8532 131.0878 -5.9594 0.2522 90.2901 -132.6146 -87.8044 2.2335 139.3288 138.8965 -131.0655 6.0297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 265 A 252 A 423 265 782.0011525520 27 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 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.17345 0.00199 0.00236 0.00698 0.00819 0.01051 0.01160 0.01263 0.01333 0.01378 0.01543 0.01907 0.01937 0.02154 0.02177 0.02271 0.02517 0.02635 0.02771 0.02916 0.02943 0.03018 0.03352 0.03982 0.04107 0.04218 0.04450 0.04658 0.04806 0.05021 0.05107 0.05538 0.05650 0.06257 0.06625 0.07128 0.07462 0.07783 0.07805 0.07883 0.08835 0.10027 0.10158 0.10514 0.11927 0.12356 0.13578 0.13681 0.14408 0.14738 0.16400 0.17552 0.17978 0.23833 0.23848 0.25511 0.26331 0.27423 0.28985 0.30156 0.32835 0.33157 0.33573 0.34506 0.34598 0.34633 0.34665 0.34834 0.34842 0.34880 0.35235 0.35517 0.35988 0.36637 0.36833 4.163336342e-16 0.00000000e+00 Linear search 1 2 0.00000716 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 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 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 2.90202 2.08452 2.07473 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90202 2.08452 2.07473 2.91230 2.82511 2.05944 3.84463 2.08261 2.06686 2.77194 2.85674 2.06272 2.08824 2.07507 2.92495 2.92766 2.70394 2.96737 2.94487 2.07521 2.96410 2.94326 2.07486 2.93562 2.93895 2.91846 2.06918 2.96390 2.07402 2.96473 2.07408 2.07131 1.96776 1.94745 1.68029 1.88432 2.01765 1.96215 1.94182 2.12693 1.76223 2.09767 1.82537 1.58897 2.01343 1.98926 1.31116 1.95993 2.08058 2.02513 1.97462 2.13373 2.17300 1.63417 2.01358 1.96540 2.00018 1.96263 1.88209 2.09838 2.08669 2.22280 1.68298 1.62027 1.61966 1.47204 1.52560 2.23488 1.56415 2.17815 2.24762 1.47222 1.52640 2.22573 1.56582 2.18184 2.25079 1.60357 1.60355 1.67204 1.65347 1.57628 2.15600 1.57600 2.15746 2.17845 1.53370 1.56854 2.23718 1.47936 2.23088 2.17950 1.53354 1.56741 2.23859 1.47808 2.23072 2.17991 1.57422 1.57396 2.17357 1.65197 2.16141 2.16052 1.37505 -2.26755 -0.55401 -2.78410 -0.14352 1.57003 -0.73964 1.90094 -2.66869 -0.03888 2.04604 -2.06631 -2.11487 -0.02995 2.14089 1.99383 -2.20444 -0.03360 -0.93741 3.04036 1.08104 2.69566 0.39025 -1.56908 0.95088 -1.35453 2.96933 1.01559 -1.05517 3.12950 -1.00196 -3.07272 1.11195 -3.12476 1.08766 -1.01086 -1.16601 1.91336 0.77222 -2.43159 -3.08179 -0.00242 0.86091 -1.23492 2.89068 -2.21683 1.97053 -0.18706 -2.31581 2.39879 -0.03649 -0.05026 -1.61885 2.22906 1.57535 0.00677 -2.42851 2.32387 -2.38914 0.04420 0.05032 1.62049 -2.22935 -1.57584 -0.00566 2.42767 -2.31441 2.29554 -0.00679 -1.68002 1.67890 0.00567 0.04950 -1.52697 2.42592 1.57554 -0.00093 -2.33122 -2.27643 2.43029 0.10000 -0.00623 1.47315 -2.42724 -1.47847 0.00092 2.38371 2.42035 -2.38345 -0.00065 -0.04945 1.52727 -2.42495 -1.57613 0.00059 2.33156 2.26643 -2.44003 -0.10906 0.00521 -1.47293 2.42698 1.47756 -0.00058 -2.38386 -2.41092 2.39412 0.01085 0.00674 -1.56520 2.43205 1.61381 0.04187 -2.24407 -0.00564 1.56522 -2.43277 -1.61273 -0.04186 2.24333 0.00093 1.65291 -2.31541 -1.65257 -0.00059 2.31428 2.31489 -2.31631 -0.00144 -0.00093 -1.57518 2.32427 1.53282 -0.04143 -2.42516 -2.42269 2.28625 -0.09748 0.00059 1.57508 -2.32381 -1.53310 0.04139 2.42569 2.42352 -2.28518 0.09912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.166854e-12 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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 23 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 18 21 22 19 21 23 24 23 25 23 26 27 1.5357 1.1031 1.0979 1.5411 1.495 1.0898 2.0345 1.1021 1.0937 1.4668 1.5117 1.0915 1.105 1.0981 1.5478 1.5493 1.4309 1.5703 1.5584 1.0982 1.5685 1.5575 1.098 1.5535 1.5552 1.5444 1.095 1.5684 1.0975 1.5689 1.0976 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 18 18 21 14 14 19 15 15 15 16 16 23 15 15 15 17 17 23 16 16 16 17 17 23 18 18 18 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 19 21 21 16 23 24 23 24 24 17 23 25 23 25 25 17 23 26 23 26 26 19 21 27 21 27 27 112.7446 111.5809 96.2733 107.9635 115.6026 112.423 111.2578 121.8641 100.9683 120.1879 104.5859 91.0414 115.3613 113.9763 75.1238 112.2957 119.2085 116.0311 113.1375 122.254 124.5038 93.6312 115.3698 112.609 114.602 112.4502 107.8361 120.2287 119.558 127.3569 96.4276 92.8346 92.7997 84.3416 87.4107 128.049 89.6189 124.799 128.7789 84.3523 87.4565 127.5251 89.7146 125.01 128.9605 91.8778 91.8767 95.801 94.7366 90.314 123.5295 90.2981 123.6133 124.8161 87.8744 89.871 128.181 84.7614 127.8199 124.8763 87.8653 89.8061 128.2615 84.6878 127.811 124.8995 90.1961 90.1812 124.5367 94.6509 123.8397 123.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 1 5 5 5 8 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 21 21 21 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 21 21 21 14 14 14 19 19 19 15 15 15 16 16 16 24 24 24 15 15 15 17 17 17 25 25 25 16 16 16 17 17 17 26 26 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 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 17 15 16 17 15 16 17 10 13 10 13 10 13 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 19 21 19 21 19 21 16 23 24 16 23 24 16 23 24 17 23 25 17 23 25 17 23 25 15 23 24 15 23 24 15 23 24 17 23 26 17 23 26 17 23 26 15 23 25 15 23 25 16 23 26 16 23 26 19 21 27 19 21 27 19 21 27 18 21 27 18 21 27 18 21 27 18 19 27 18 19 27 18 19 78.7842 -129.9213 -31.7424 -159.5174 -8.2229 89.9559 -42.3785 108.916 -152.9051 -2.2274 117.2293 -118.3907 -121.1728 -1.7161 122.6639 114.238 -126.3053 -1.9253 -53.7095 174.1999 61.9391 154.4501 22.3595 -89.9013 54.4817 -77.6089 170.1303 58.1885 -60.4575 179.3068 -57.4088 -176.0548 63.7096 -179.0366 62.3175 -57.9182 -66.8076 109.6274 44.2452 -139.3198 -176.5737 -0.1388 49.3265 -70.7557 165.6235 -127.0149 112.9029 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208675259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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4.020249 2.404561 0.000000 5.086043 4.599136 4.607126 5.374331 5.200036 5.054252 5.378193 4.755234 6.283732 6.435543 6.796881 7.277543 7.090085 2.565714 2.208492 2.206951 2.104349 1.544384 1.568428 3.189370 1.568868 3.191251 0.000000 4.357803 4.633154 3.563041 4.477043 5.459911 5.176147 6.062160 5.050718 6.185949 5.771946 5.983899 6.488335 7.140573 3.068868 2.358845 2.358135 3.673123 1.094964 3.147734 2.803291 3.148226 2.806381 2.348415 0.000000 5.545514 4.775104 5.087200 6.227481 4.651375 4.234411 4.585802 5.159847 6.041828 6.492551 6.635795 7.514631 6.831185 3.137853 2.397401 3.879056 2.389291 3.183447 1.097527 2.924591 3.240419 4.975209 2.373423 4.000978 0.000000 5.553640 4.763755 5.514534 5.540504 5.650685 5.959733 5.594156 4.364390 6.514830 6.911817 7.591757 7.552855 7.035010 3.139294 3.880702 2.397418 2.390874 3.183827 3.240203 4.977201 1.097556 2.927580 2.374096 4.002154 4.029767 0.000000 6.131665 5.694733 5.586691 6.380516 6.264536 6.061536 6.407482 5.830097 7.373200 7.494711 7.813721 8.333778 8.183011 3.661725 3.151284 3.149406 3.081476 2.346471 2.361368 4.007380 2.361234 4.010487 1.096090 2.790960 2.807787 2.807846 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1342;4.041,.1176,.4554; 2.2312313 0.5545442 0.5302665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.993,-1.1468,.0533;1.5414,.1661,-.6029;1.3759,-1.4222,.9252;1.9675,-1.9832,-.6574;2.0274,1.352,.1669;1.7703,1.3568,1.2385;1.8168,2.3111,-.3147;1.3678,.2429,-1.676;3.2456,.6641,-.2739;3.43,-.6901,.3722;3.6887,-.6561,1.446;4.1891,-1.2981,-.1375;3.9049,1.0793,-1.0383;-.4606,.1087,-.2456;-.9909,.0155,1.2056;-1.3053,-1.059,-.8142;-1.4369,1.0875,-.6149;-1.9119,-1.1191,.6311;-2.0632,1.0736,.8066;-.4104,-.0588,2.1348;-2.3759,.0004,-1.211;-.9484,-1.9269,-1.3842;-2.9741,-.0694,.2377;-2.1228,-2.0535,1.1615;-2.4224,1.9296,1.3922;-2.9685,.0553,-2.1332;-4.0455,-.1593,.451; 0.000000 1.535682 0.000000 1.103078 2.210195 0.000000 1.097901 2.191802 1.780219 0.000000 2.501611 1.494982 2.948840 3.436061 0.000000 2.778938 2.204751 2.824342 3.845685 1.102070 0.000000 3.481956 2.181767 3.958497 4.310638 1.093733 1.823571 0.000000 2.304995 1.089806 3.088504 2.520487 2.249697 3.145979 2.516373 0.000000 2.226086 1.805721 3.047362 2.964624 1.466845 2.223494 2.180836 2.381062 0.000000 1.541121 2.291416 2.249676 2.207088 2.485878 2.773976 3.475880 3.052595 1.511722 0.000000 2.248450 3.079730 2.491440 3.024609 2.903206 2.788393 3.925394 3.992714 2.212998 1.105049 0.000000 2.209521 3.061160 3.009800 2.382295 3.433462 3.846138 4.322717 3.563897 2.181494 1.098079 1.780518 0.000000 3.130954 2.570978 4.063154 3.643914 2.247679 3.133326 2.530073 2.746472 1.091544 2.312189 3.038196 2.558215 0.000000 2.772430 2.034489 2.662194 3.231338 2.811764 2.955912 3.168931 2.325386 3.747768 4.019553 4.545701 4.859117 4.541896 0.000000 3.403325 3.115387 2.783424 4.027119 3.460470 3.069888 3.932440 3.730790 4.534048 4.553734 4.733625 5.510166 5.489613 1.547816 0.000000 3.411647 3.106294 3.216500 3.404377 4.228670 4.416869 4.621080 3.095682 4.896092 4.895548 5.496406 5.541067 5.636399 1.549253 2.309287 0.000000 4.147650 3.117573 4.072099 4.584803 3.561208 3.713997 3.489113 3.115363 4.713971 5.274519 5.793002 6.129480 5.358573 1.430861 2.159200 2.159653 0.000000 3.947536 3.885812 3.314782 4.178072 4.673272 4.478576 5.154038 4.234890 5.531617 5.365312 5.678448 6.151818 6.438591 2.093369 1.570267 1.568535 2.578189 0.000000 4.685164 3.975340 4.250934 5.266282 4.149634 3.868118 4.224113 4.315704 5.433126 5.785696 6.040253 6.753338 6.246787 2.146223 1.558358 2.783732 1.553460 2.204919 0.000000 3.360499 3.369724 2.552081 4.141772 3.435971 2.750055 4.071511 4.216104 4.437473 4.272458 4.199254 5.277783 5.475987 2.386815 1.098152 3.240002 3.150963 2.374846 2.403761 0.000000 4.690641 3.967662 4.545616 4.806842 4.807685 5.003073 4.870453 3.780254 5.737597 6.057336 6.653534 6.777709 6.375142 2.147521 2.785372 1.557507 1.555226 2.204948 2.306589 3.880848 0.000000 3.365588 3.345171 3.315117 3.005625 4.691684 5.005254 5.172124 3.187202 5.053308 4.876982 5.579208 5.323879 5.719440 2.382843 3.237533 1.097967 3.149047 2.375280 3.878800 4.020249 2.404561 0.000000 5.086043 4.599136 4.607126 5.374331 5.200036 5.054252 5.378193 4.755234 6.283732 6.435543 6.796881 7.277543 7.090085 2.565714 2.208492 2.206951 2.104349 1.544384 1.568428 3.189370 1.568868 3.191251 0.000000 4.357803 4.633154 3.563041 4.477043 5.459911 5.176147 6.062160 5.050718 6.185949 5.771946 5.983899 6.488335 7.140573 3.068868 2.358845 2.358135 3.673123 1.094964 3.147734 2.803291 3.148226 2.806381 2.348415 0.000000 5.545514 4.775104 5.087200 6.227481 4.651375 4.234411 4.585802 5.159847 6.041828 6.492551 6.635795 7.514631 6.831185 3.137853 2.397401 3.879056 2.389291 3.183447 1.097527 2.924591 3.240419 4.975209 2.373423 4.000978 0.000000 5.553640 4.763755 5.514534 5.540504 5.650685 5.959733 5.594156 4.364390 6.514830 6.911817 7.591757 7.552855 7.035010 3.139294 3.880702 2.397418 2.390874 3.183827 3.240203 4.977201 1.097556 2.927580 2.374096 4.002154 4.029767 0.000000 6.131665 5.694733 5.586691 6.380516 6.264536 6.061536 6.407482 5.830097 7.373200 7.494711 7.813721 8.333778 8.183011 3.661725 3.151284 3.149406 3.081476 2.346471 2.361368 4.007380 2.361234 4.010487 1.096090 2.790960 2.807787 2.807846 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1342;4.041,.1176,.4554; 2.2312313 0.5545442 0.5302665 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= 265 265 265 265 265 MxSgAt= 27 MxSgA2= 27. 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= 265 265 265 265 265 MxSgAt= 27 MxSgA2= 27. 1 0.7415 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8096 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735898. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.23D+02 8.63D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 2.05D+01 4.69D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 9.05D-01 1.31D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 1.66D-02 1.22D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 1.52D-04 1.08D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 1.92D-06 1.53D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 2.26D-08 1.83D-05. 58 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 1.93D-10 1.25D-06. 8 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 1.38D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 1.09D-14 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.314 -4.363 111.450 -3.328 0.284 106.872 194.268 -3.150 133.788 -2.210 0.643 131.863 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 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 0.06848 0.05601 0.00019 -0.00088 -0.00815 0.00662 -0.00031 0.00913 0.14520 -0.03555 0.01061 0.00140 -0.00961 0.17511 -0.03153 -0.03841 -0.28271 -0.00404 0.01140 0.00100 0.01086 0.00085 -0.05275 -0.00168 -0.00216 -0.00164 -0.00653 38.49287 31.48179 0.43254 -1.97760 -4.57832 14.80287 -0.68858 20.41338 81.61495 -19.98517 23.71611 3.13441 -21.47087 98.42943 -17.72324 -21.58970 -158.90744 -2.27300 6.40666 2.23044 6.10392 1.89900 -29.64995 -3.75635 -4.82403 -3.65949 -14.60358 13.73521 11.23348 0.15434 -0.70566 -1.63366 5.28203 -0.24570 7.28400 29.12224 -7.13121 8.46250 1.11844 -7.66134 35.12207 -6.32409 -7.70374 -56.70213 -0.81106 2.28606 0.79588 2.17803 0.67761 -10.57984 -1.34036 -1.72133 -1.30580 -5.21092 12.83984 10.50119 0.14428 -0.65966 -1.52716 4.93771 -0.22969 6.80917 27.22382 -6.66634 7.91084 1.04553 -7.16191 32.83252 -5.91184 -7.20155 -53.00582 -0.75819 2.13703 0.74400 2.03605 0.63344 -9.89016 -1.25298 -1.60912 -1.22067 -4.87123 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 0.002625 -0.213300 0.000287 -0.002366 0.004597 -0.000493 -0.004944 0.002951 0.072053 -0.006736 -0.005418 -0.003432 -0.002932 0.239694 0.022289 0.017023 0.245979 0.010393 0.021059 0.000495 0.007880 0.002488 0.009073 0.002142 0.003781 -0.001332 -0.005261 0.018979 0.120385 -0.000224 0.004053 0.007092 -0.002271 0.008609 0.004736 -0.133447 0.002630 0.002078 0.009054 -0.028146 -0.151846 -0.013520 -0.037836 -0.375413 -0.009073 -0.004029 0.000784 -0.031749 -0.003657 -0.014365 -0.002085 0.004193 0.003104 0.002016 -0.021604 0.092915 -0.000062 -0.001687 -0.011689 0.002764 -0.003665 -0.007687 0.061394 0.004106 0.003341 -0.005622 0.031078 -0.087848 -0.008768 0.020813 0.129434 -0.001320 -0.017031 -0.001280 0.023869 0.001169 0.005293 -0.000058 -0.007974 -0.001772 0.003245 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 0.028038 -0.008310 0.004753 0.005464 0.021694 -0.001673 -0.008938 0.005723 0.348493 -0.002949 -0.000981 -0.005739 0.034482 0.020457 -0.011852 -0.022712 -0.284357 -0.000751 -0.033652 0.000380 -0.057062 0.003486 -0.025928 0.000229 0.002063 -0.005800 -0.001787 0.001404 -0.066267 0.003413 0.000173 -0.013660 0.010678 0.000277 -0.008921 -0.461190 -0.002252 -0.001580 -0.002255 0.023817 0.062623 -0.007823 -0.008435 -0.152871 -0.000549 -0.037728 0.005739 -0.008089 -0.003336 -0.014173 0.000140 -0.007346 0.007961 -0.002439 0.000944 -0.016892 0.001809 -0.002836 -0.025371 -0.002485 0.000782 -0.006936 -0.342166 0.004352 0.008105 0.002152 0.012909 -0.026173 -0.031813 -0.013801 -0.388968 -0.006732 -0.035448 -0.001869 -0.015487 0.001961 -0.019589 -0.001369 0.005236 0.004911 -0.001406 -0.147 0.0784 0.986 0.7864 -0.5954 0.1645 0.6 0.7996 0.0259 -0.0217 -0.0183 0.04 -2.917 -2.457 5.374 -1.041 -0.877 1.918 -0.973 -0.82 1.793 1 C 13 0.9784 0.0333 0.2042 -0.1901 0.5337 0.824 0.0815 0.845 -0.5285 -0.2274 0.0973 0.1301 -30.516 13.052 17.465 -10.889 4.657 6.232 -10.179 4.354 5.826 2 C 13 0.7332 -0.6207 -0.2778 -0.139 -0.5367 0.8323 0.6656 0.5716 0.4798 -0.005 -0.0018 0.0068 -2.683 -0.96 3.643 -0.958 -0.342 1.3 -0.895 -0.32 1.215 3 H 1 0.7744 -0.5181 -0.3632 0.4388 0.0262 0.8982 0.4558 0.8549 -0.2476 -0.0061 -0.0017 0.0078 -3.256 -0.899 4.155 -1.162 -0.321 1.483 -1.086 -0.3 1.386 4 H 1 -0.054 0.5913 0.8047 0.8247 -0.428 0.3698 0.563 0.6835 -0.4645 -0.0294 -0.0128 0.0422 -3.947 -1.716 5.663 -1.408 -0.612 2.021 -1.317 -0.572 1.889 5 C 13 0.7531 -0.0499 -0.656 0.1665 0.9791 0.1166 0.6365 -0.197 0.7457 -0.0097 -0.0029 0.0125 -5.167 -1.522 6.688 -1.844 -0.543 2.387 -1.723 -0.508 2.231 6 H 1 0.8897 0.4449 -0.1028 0.1074 0.0149 0.9941 -0.4438 0.8955 0.0345 -0.0094 -0.0036 0.0131 -5.04 -1.933 6.973 -1.798 -0.69 2.488 -1.681 -0.645 2.326 7 H 1 0.4098 0.2097 0.8877 -0.6625 0.7374 0.1317 0.627 0.6421 -0.4411 -0.0134 -0.0016 0.0151 -7.173 -0.878 8.051 -2.559 -0.313 2.873 -2.393 -0.293 2.685 8 H 1 0.7767 -0.4184 0.4708 0.039 0.778 0.6271 0.6287 0.4687 -0.6205 -0.3953 -0.3918 0.7871 -53.043 -52.573 105.616 -18.927 -18.76 37.687 -17.693 -17.537 35.23 9 C 13 0.967 0.2353 0.0979 -0.1091 0.7294 -0.6753 -0.2303 0.6423 0.731 -0.0077 -0.001 0.0086 -1.031 -0.129 1.159 -0.368 -0.046 0.414 -0.344 -0.043 0.387 10 C 13 0.7936 -0.3832 0.4726 0.5984 0.6324 -0.492 -0.1103 0.6732 0.7312 -0.0059 -0.0052 0.011 -3.14 -2.751 5.891 -1.121 -0.982 2.102 -1.048 -0.918 1.965 11 H 1 0.6471 0.1291 0.7514 0.6667 0.3822 -0.6398 -0.3698 0.915 0.1613 -0.0072 -0.0046 0.0118 -3.839 -2.432 6.271 -1.37 -0.868 2.238 -1.28 -0.811 2.092 12 H 1 -0.5849 0.81 0.0416 -0.6082 -0.472 0.6382 0.5366 0.348 0.7687 -0.0524 -0.0012 0.0535 -27.948 -0.622 28.57 -9.972 -0.222 10.195 -9.322 -0.208 9.53 13 H 1 -0.1069 0.913 0.3938 -0.1477 -0.4063 0.9017 0.9832 0.0383 0.1783 -0.1655 -0.0863 0.2518 -22.213 -11.583 33.795 -7.926 -4.133 12.059 -7.409 -3.864 11.273 14 C 13 0.2014 0.7227 0.6612 -0.3814 -0.5639 0.7325 0.9022 -0.3997 0.1621 -0.0459 0.0198 0.0261 -6.163 2.656 3.507 -2.199 0.948 1.251 -2.056 0.886 1.17 15 C 13 0.3396 0.9145 0.2199 0.5623 -0.3849 0.7319 0.754 -0.1249 -0.6449 -0.0496 0.0216 0.028 -6.655 2.897 3.757 -2.375 1.034 1.341 -2.22 0.966 1.253 16 C 13 0.3238 0.8316 0.4512 -0.0779 -0.4519 0.8887 0.9429 -0.3229 -0.0816 -0.6972 0.3406 0.3566 -93.556 45.705 47.851 -33.383 16.309 17.075 -31.207 15.246 15.962 17 C 13 0.0395 0.8649 0.5003 0.0126 -0.5011 0.8653 0.9991 -0.0279 -0.0307 -0.013 0.0026 0.0104 -1.745 0.345 1.4 -0.623 0.123 0.499 -0.582 0.115 0.467 18 C 13 0.4712 0.5708 0.6724 0.0545 0.742 -0.6681 0.8804 -0.3515 -0.3185 -0.0736 0.0254 0.0481 -9.871 3.411 6.46 -3.522 1.217 2.305 -3.293 1.138 2.155 19 C 13 -0.6213 0.2227 0.7512 0.2957 0.9545 -0.0384 0.7256 -0.1983 0.6589 -0.0066 0.001 0.0056 -3.511 0.521 2.99 -1.253 0.186 1.067 -1.171 0.174 0.997 20 H 1 0.5683 0.8047 0.1719 -0.1865 -0.0775 0.9794 0.8014 -0.5887 0.106 -0.0754 0.0266 0.0487 -10.112 3.574 6.538 -3.608 1.275 2.333 -3.373 1.192 2.181 21 C 13 -0.452 0.7994 -0.3959 0.3538 0.568 0.7431 0.8189 0.1958 -0.5396 -0.0066 0.0011 0.0055 -3.521 0.576 2.945 -1.256 0.206 1.051 -1.175 0.192 0.982 22 H 1 0.4922 0.7473 0.4463 -0.1295 -0.4441 0.8865 0.8608 -0.4942 -0.1219 -0.0431 0.0172 0.026 -5.789 2.305 3.484 -2.066 0.822 1.243 -1.931 0.769 1.162 23 C 13 -0.0541 0.8915 0.4497 -0.0144 -0.451 0.8924 0.9984 0.0418 0.0372 -0.0028 6.0E-4 0.0022 -1.488 0.337 1.151 -0.531 0.12 0.411 -0.496 0.112 0.384 24 H 1 0.407 -0.3056 0.8608 0.3659 0.918 0.1529 0.8369 -0.2528 -0.4854 -0.0133 0.0059 0.0074 -7.099 3.141 3.958 -2.533 1.121 1.412 -2.368 1.048 1.32 25 H 1 0.6427 0.4244 -0.6378 0.3493 0.5787 0.737 -0.6819 0.6964 -0.2237 -0.0131 0.0059 0.0072 -6.969 3.125 3.844 -2.487 1.115 1.372 -2.325 1.042 1.282 26 H 1 -2.67631340e-01 5.86143694e-01 1.49742951e-01 2.09314148e+02 -4.36302408e+00 1.11449878e+02 -3.32804375e+00 2.83633502e-01 1.06871673e+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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 6 6 1 6 1 6 1 1 1 1 -0.001426533 0.001754011 -0.002655199 -0.073703141 -0.005867227 0.013261456 0.000628775 0.000671559 -0.000242639 -0.000335739 -0.000367148 0.000051674 -0.001431638 -0.005538892 -0.007497276 0.001543385 -0.000330026 -0.000738484 0.000552412 0.000168499 0.000058458 0.005462617 0.000620733 -0.001570922 0.043111449 0.010366430 0.009808393 0.000632396 0.003233701 -0.004634430 -0.000973304 0.000097132 -0.000247536 0.000461396 -0.000036017 0.000166287 0.001030478 0.000041987 0.000629110 0.062666511 -0.021513437 -0.004011933 -0.002956361 -0.006188719 -0.006713579 -0.001148966 0.002131827 0.009504370 -0.020354405 0.014006823 -0.004634790 -0.002104455 -0.005138186 0.002905356 -0.004107325 0.003767191 -0.003708308 0.000553400 0.001622917 -0.001111826 -0.003624014 0.005862709 0.000185841 0.000334164 0.001964857 -0.000394097 -0.002863126 -0.000137456 0.000534449 -0.001700068 -0.000279936 0.000441809 0.000025526 -0.000864058 -0.000076656 -0.000049056 -0.000434649 0.000833360 -0.000224380 0.000385375 -0.000142890 0.073703141 0.012793630 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3746 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.76D+02 9.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.15D+01 6.61D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.23D+00 2.26D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.54D-02 2.41D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.91D-04 2.34D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.72D-06 1.63D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.20D-08 2.18D-05. 54 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.16D-10 2.23D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.69D-12 2.02D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 3.07D-14 1.45D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.60D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.23D-15 Solved reduced A of dimension 635 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3620 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.77D+02 9.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.17D+01 6.80D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.22D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.47D-02 2.40D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.85D-04 2.45D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.64D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.13D-08 2.17D-05. 55 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.08D-10 2.14D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.60D-12 1.98D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 2.98D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.57D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3646 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.77D+02 9.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.17D+01 6.81D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.22D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.46D-02 2.40D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.85D-04 2.45D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.62D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.12D-08 2.15D-05. 55 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.06D-10 2.10D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.57D-12 1.96D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 2.96D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.56D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3647 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.77D+02 9.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.17D+01 6.81D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.22D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.46D-02 2.40D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.84D-04 2.45D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.62D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.12D-08 2.15D-05. 55 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.06D-10 2.10D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.57D-12 1.96D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 2.96D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.56D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -502.793810182117 -502.836392289213 -0.042582107096 -502.890858979243 -0.054466690030 -502.895065783704 -0.004206804462 -502.897081701596 -0.002015917891 -502.897746874222 -0.000665172626 -502.898213275293 -0.000466401071 -502.898493364716 -0.000280089423 -502.898629606860 -0.000136242144 -502.898703713628 -0.000074106768 -502.898722226147 -0.000018512519 -502.898728220966 -0.000005994819 -502.898728978783 -0.000000757817 -502.898729088058 -0.000000109276 -502.898729110562 -0.000000022504 -502.898729119964 -0.000000009401 -502.898729121892 -0.000000001928 -502.898729122430 -0.000000000538 -502.898729122512 -0.000000000083 -502.898729122515 -0.000000000003 -502.898729122517 -0.000000000002 -502.898729123 21 0.3647 4.970122431995e+02 -2.714190399133e+03 9.384499691681e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078256 LenY= 3221007590 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. 0.3647 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.77D+02 9.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.17D+01 6.81D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.22D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.46D-02 2.40D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.84D-04 2.45D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.62D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.12D-08 2.15D-05. 55 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.06D-10 2.10D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.57D-12 1.96D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 2.96D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.55D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.799 -4.358 113.379 -5.555 0.585 107.599 219.802 -5.378 136.807 -6.040 1.513 133.022 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 C C H H C H H H C C H H H C C C C C C H C H C H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 1 1 1 1 0.04380 0.03541 -0.00051 -0.00061 0.00046 0.00321 -0.00028 0.00806 0.08450 -0.02376 0.00592 0.00097 -0.00470 0.18610 -0.02432 -0.02669 -0.20060 0.00159 0.01045 0.00164 0.01047 0.00150 -0.03596 -0.00035 -0.00089 -0.00069 -0.00463 24.61718 19.90125 -1.13861 -1.35588 0.25790 7.16686 -0.61802 18.01085 47.49682 -13.35784 13.22764 2.17768 -10.49697 104.60452 -13.67178 -15.00447 -112.75380 0.89650 5.87176 3.66151 5.88392 3.35105 -20.21452 -0.78545 -1.98430 -1.53430 -10.34913 8.78402 7.10126 -0.40629 -0.48381 0.09203 2.55732 -0.22053 6.42672 16.94805 -4.76641 4.71995 0.77705 -3.74558 37.32549 -4.87843 -5.35397 -40.23336 0.31989 2.09519 1.30652 2.09953 1.19574 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/u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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-0.02523 -8.9E-4 0.02523 0.99968 asymmetric 1 0.10708 0.02661 0.02545 2.23123 0.55454 0.53027 596564.6 70.32 111.60 128.75 224.70 248.88 327.29 419.29 631.56 828.90 889.53 943.30 953.82 960.20 989.18 1059.34 1137.52 1189.32 1199.84 1211.28 1225.38 1234.61 1245.29 1252.00 1306.22 1306.64 1338.06 1353.10 1364.41 1422.16 1429.02 1461.51 1479.22 1503.35 1528.25 1538.56 1553.63 1569.89 1580.20 1650.88 1654.71 1666.65 1678.88 1694.30 1698.58 1699.87 1712.72 1746.69 1759.37 1788.93 1792.52 1797.64 1801.83 1829.35 1854.20 1856.87 1929.46 1991.19 2097.00 2125.37 2136.81 4370.33 4405.60 4407.92 4499.98 4502.46 4514.30 4518.72 4522.65 4535.45 4551.02 4575.41 4611.95 4644.14 4660.63 0.227219 0.237211 0.238155 0.190787 -502.671510 -502.661518 -502.660574 -502.707942 148.852 41.064 99.694 0.000 0.000 0.000 0.889 2.981 41.302 0.889 2.981 30.572 147.075 35.102 27.820 1 0.595 1.978 4.863 2 0.599 1.964 3.952 3 0.602 1.957 3.671 4 0.620 1.896 2.596 5 0.626 1.876 2.403 6 0.651 1.799 1.899 7 0.687 1.690 1.466 8 0.799 1.385 0.830 9 0.933 1.083 0.493 10 0.978 0.993 0.419 0.175396e-87 -87.755980 -202.065611 0.572296e+17 16.757621 38.585848 0.612482e+03 2.787093 6.417520 0.100000e+01 0.000000 0.000000 0.872061e+08 7.940547 18.283785 0.107147e+07 6.029981 13.884543 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5893 1.5302 0.5810 1.7397 -74.4667 -78.5652 -76.5759 1.7304 2.9430 -1.4365 2.0692 -2.0292 -0.0400 1.7304 2.9430 -1.4365 5.5302 7.4595 1.6131 -4.7934 5.9180 -3.7106 -3.3678 2.6477 2.4945 -3.5350 -2322.8893 -479.1834 -357.0399 -11.5808 33.2402 10.4704 -7.6219 -1.3081 -3.3556 -477.3501 -447.3524 -140.2056 2.8366 18.4272 6.4843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -502.8987291 0.364734 0. 0.029211 6.299E-9 9.373E-7 0.2272195 0.2372109 -502.6615182 -502.660574 -502.7079418 C01 [X(C13H14)] 0.2349313 -0.6103969 0.2016842 0.2085374 0.0041172 -0.0408703 0.0025827 0.1203929 -0.029272 -0.1823615 -0.0701687 0.0978972 -0.6733692 -0.457322 0.1478854 -0.4040075 -0.0631814 -0.0069108 -0.1208309 0.0359509 -0.0835624 0.0306133 -0.0707133 0.0772233 0.0170935 0.0104012 0.0141795 0.0494602 0.0803822 -0.0742762 0.0485784 -0.0095367 -0.0115515 0.0054236 -0.0677666 -0.0551709 -0.0007345 -0.0858279 -0.0014947 0.5038205 0.0560302 0.0110046 0.4046539 -0.0428757 0.078731 0.1404134 0.0350592 0.1474272 0.0475147 0.0397915 0.0529248 -0.1067709 0.0272337 0.0217303 -0.0295418 -0.0583741 -0.1189382 0.0743644 0.064782 -0.0078422 0.0140807 -0.0349969 0.021534 -0.0023888 0.0462892 0.0478228 0.132328 0.0406035 -0.0308515 -0.0379837 -0.0084109 0.0025736 -0.0835325 -0.0095919 0.00297 -0.8904337 0.1519301 -0.2228281 0.0093778 0.0747159 -0.0747556 0.3708888 -0.035477 -0.0755612 0.136429 -0.0281972 0.0563477 -0.2672858 0.0844227 -0.0240332 0.1719509 0.000757 0.2374082 0.0186555 -0.0019652 -0.0214178 0.1148297 0.0273293 -0.0052818 -0.2100319 0.0523746 -0.1684491 -0.0668295 0.0732723 0.0224499 0.1215732 -0.0105619 -0.0259423 0.0817365 -0.0480245 0.0262592 -0.1126489 0.012165 0.0486951 -0.0538436 0.0251133 0.0610707 -0.0838045 0.0734564 0.0290755 0.1909084 0.693597 -0.3187584 0.1735796 -0.1332711 -0.0222198 -0.1019673 -0.139667 -0.026413 0.166677 -0.0944693 0.1323963 -0.1786617 -0.1656388 0.0525961 0.0457726 -0.1996316 0.2032254 0.190591 -0.0749208 -0.0274295 -0.1285531 0.2232868 0.059255 0.1205509 0.3297442 -0.0757821 0.2934755 -0.2435119 0.0958407 0.9262803 -0.3310149 0.1180075 -0.5315635 0.1370359 -0.2052964 -0.0191549 0.0403605 -0.0301028 -0.0963347 -0.1196208 0.020735 0.0434434 0.0287353 -0.0731025 -0.0658633 -0.1576528 -0.0059141 -0.4834247 0.2846077 0.0930757 -0.3748904 -0.0093185 0.108201 -0.0066083 0.0195764 -0.1396374 -0.0434136 0.0708692 0.0114361 -0.0325351 0.0023837 -0.0969484 0.1164847 -0.0833035 0.1665525 0.0381821 0.1459757 -0.1286109 0.6616569 -0.0142476 0.1991596 0.0333182 0.0964398 0.0523881 -0.0318566 -0.0852303 -0.1193578 0.037408 -0.1091134 -0.0033048 -0.1982406 -0.0307135 -0.013464 0.0604724 -0.026568 -0.0353931 -0.0158296 -0.0271438 -0.0553681 0.0362322 -0.0769415 0.0383095 -0.0643336 -0.0590025 0.0781157 0.0428752 0.0868568 0.0316698 0.0247518 0.0628888 0.0522797 0.1331253 -0.0911792 -0.1210102 0.0761029 -0.1096136 -0.0141754 -0.0366393 -0.0035342 -0.1243987 0.0182321 0.0673566 0.0074268 -0.1894257 0.001103 -0.1276595 -0.1834923 -0.0227721 0.0407687 -0.1430177 0.0776139 0.0074913 0.1171782 0.0060708 0.0692159 224.8516259|-4.0809789|113.379213|5.220697|-0.2999518|107.5465277 -0.000000351 -0.000000502 -0.000000915 0.000000151 0.000000220 0.000000337 -0.000000445 -0.000001144 -0.000001140 -0.000000474 0.000000161 -0.000001623 0.000000394 -0.000000606 0.000001459 0.000000318 -0.000001541 0.000001436 0.000000684 -0.000000124 0.000002329 0.000000222 0.000001268 0.000000395 0.000000221 -0.000000564 0.000000918 -0.000000164 -0.000001167 -0.000000303 -0.000000264 -0.000002260 -0.000000274 -0.000000325 -0.000000941 -0.000000832 0.000000400 -0.000000037 0.000001339 0.000000014 0.000000348 0.000000128 0.000000141 -0.000000782 0.000000006 -0.000000183 0.000001218 -0.000001095 0.000000356 0.000000905 0.000000834 -0.000000401 0.000000122 -0.000000990 0.000000135 0.000000019 0.000000880 -0.000000138 -0.000001761 -0.000000029 0.000000047 0.000001928 -0.000000081 -0.000000403 0.000001648 -0.000001780 0.000000100 0.000000783 -0.000000168 -0.000000637 -0.000000384 -0.000001988 0.000000455 -0.000000516 0.000001652 0.000000197 0.000002897 -0.000000108 -0.000000050 0.000000812 -0.000000386 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.993,-1.1468,.0533;1.5414,.1661,-.6029;1.3759,-1.4222,.9252;1.9675,-1.9832,-.6574;2.0274,1.352,.1669;1.7703,1.3568,1.2385;1.8168,2.3111,-.3147;1.3678,.2429,-1.676;3.2456,.6641,-.2739;3.43,-.6901,.3722;3.6887,-.6561,1.446;4.1891,-1.2981,-.1375;3.9049,1.0793,-1.0383;-.4606,.1087,-.2456;-.9909,.0155,1.2056;-1.3053,-1.059,-.8142;-1.4369,1.0875,-.6149;-1.9119,-1.1191,.6311;-2.0632,1.0736,.8066;-.4104,-.0588,2.1348;-2.3759,.0004,-1.211;-.9484,-1.9269,-1.3842;-2.9741,-.0694,.2377;-2.1228,-2.0535,1.1615;-2.4224,1.9296,1.3922;-2.9685,.0553,-2.1332;-4.0455,-.1593,.451; Gaussian 16 GINC-N7004 ZW519 E-TS-housan-cubene-fo_tight_redo ES64L-G16RevC.02 75 C1[X(C13H14)] 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.993,-1.1468,.0533;1.5414,.1661,-.6029;1.3759,-1.4222,.9252;1.9675,-1.9832,-.6574;2.0274,1.352,.1669;1.7703,1.3568,1.2385;1.8168,2.3111,-.3147;1.3678,.2429,-1.676;3.2456,.6641,-.2739;3.43,-.6901,.3722;3.6887,-.6561,1.446;4.1891,-1.2981,-.1375;3.9049,1.0793,-1.0383;-.4606,.1087,-.2456;-.9909,.0155,1.2056;-1.3053,-1.059,-.8142;-1.4369,1.0875,-.6149;-1.9119,-1.1191,.6311;-2.0632,1.0736,.8066;-.4104,-.0588,2.1348;-2.3759,.0004,-1.211;-.9484,-1.9269,-1.3842;-2.9741,-.0694,.2377;-2.1228,-2.0535,1.1615;-2.4224,1.9296,1.3922;-2.9685,.0553,-2.1332;-4.0455,-.1593,.451; E-TS-housan-cubene-fo_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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9492038.1.houk_pod_xgold.q/Gau-5427.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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 23 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 18 21 22 19 21 23 24 23 25 23 26 27 1.5357 1.1031 1.0979 1.5411 1.495 1.0898 2.0345 1.1021 1.0937 1.4668 1.5117 1.0915 1.105 1.0981 1.5478 1.5493 1.4309 1.5703 1.5584 1.0982 1.5685 1.5575 1.098 1.5535 1.5552 1.5444 1.095 1.5684 1.0975 1.5689 1.0976 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 18 18 21 14 14 19 15 15 15 16 16 23 15 15 15 17 17 23 16 16 16 17 17 23 18 18 18 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 19 21 21 16 23 24 23 24 24 17 23 25 23 25 25 17 23 26 23 26 26 19 21 27 21 27 27 112.7446 111.5809 96.2733 107.9635 115.6026 112.423 111.2578 121.8641 100.9683 120.1879 104.5859 91.0414 115.3613 113.9763 75.1238 112.2957 119.2085 116.0311 113.1375 122.254 124.5038 93.6312 115.3698 112.609 114.602 112.4502 107.8361 120.2287 119.558 127.3569 96.4276 92.8346 92.7997 84.3416 87.4107 128.049 89.6189 124.799 128.7789 84.3523 87.4565 127.5251 89.7146 125.01 128.9605 91.8778 91.8767 95.801 94.7366 90.314 123.5295 90.2981 123.6133 124.8161 87.8744 89.871 128.181 84.7614 127.8199 124.8763 87.8653 89.8061 128.2615 84.6878 127.811 124.8995 90.1961 90.1812 124.5367 94.6509 123.8397 123.7886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 1 5 5 5 8 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 21 21 21 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 21 21 21 14 14 14 19 19 19 15 15 15 16 16 16 24 24 24 15 15 15 17 17 17 25 25 25 16 16 16 17 17 17 26 26 26 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 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 17 15 16 17 15 16 17 10 13 10 13 10 13 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 19 21 19 21 19 21 16 23 24 16 23 24 16 23 24 17 23 25 17 23 25 17 23 25 15 23 24 15 23 24 15 23 24 17 23 26 17 23 26 17 23 26 15 23 25 15 23 25 16 23 26 16 23 26 19 21 27 19 21 27 19 21 27 18 21 27 18 21 27 18 21 27 18 19 27 18 19 27 18 19 27 78.7842 -129.9213 -31.7424 -159.5174 -8.2229 89.9559 -42.3785 108.916 -152.9051 -2.2274 117.2293 -118.3907 -121.1728 -1.7161 122.6639 114.238 -126.3053 -1.9253 -53.7095 174.1999 61.9391 154.4501 22.3595 -89.9013 54.4817 -77.6089 170.1303 58.1885 -60.4575 179.3068 -57.4088 -176.0548 63.7096 -179.0366 62.3175 -57.9182 -66.8076 109.6274 44.2452 -139.3198 -176.5737 -0.1388 49.3265 -70.7557 165.6235 -127.0149 112.9029 -10.7179 -132.686 137.4406 -2.0905 -2.8797 -92.7531 127.7158 90.2612 0.3878 -139.1433 133.148 -136.8874 2.5325 2.8828 92.8475 -127.7326 -90.2892 -0.3246 139.0954 -132.6065 131.5243 -0.3888 -96.258 96.194 0.3249 2.8361 -87.4891 138.9952 90.2718 -0.0534 -133.5691 -130.4297 139.2452 5.7295 -0.357 84.4055 -139.0704 -84.71 0.0525 136.5766 138.6759 -136.5615 -0.0375 -2.8334 87.5064 -138.9391 -90.3057 0.034 133.5886 129.8568 -139.8035 -6.2489 0.2985 -84.3929 139.0554 84.6578 -0.0335 -136.5852 -138.1355 137.1731 0.6215 0.386 -89.6793 139.3461 92.4644 2.399 -128.5756 -0.323 89.6807 -139.3873 -92.4023 -2.3986 128.5334 0.053 94.7046 -132.6633 -94.6853 -0.0338 132.5984 132.6336 -132.7149 -0.0827 -0.0534 -90.2512 133.1711 87.8239 -2.3738 -138.9516 -138.8099 130.9924 -5.5854 0.034 90.2455 -133.1444 -87.8401 2.3714 138.9815 138.8574 -130.9311 5.679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.17345 0.00199 0.00236 0.00698 0.00819 0.01051 0.01160 0.01263 0.01333 0.01378 0.01543 0.01907 0.01937 0.02154 0.02177 0.02271 0.02517 0.02635 0.02771 0.02916 0.02943 0.03018 0.03352 0.03982 0.04107 0.04218 0.04450 0.04658 0.04806 0.05021 0.05107 0.05538 0.05650 0.06257 0.06625 0.07128 0.07462 0.07783 0.07805 0.07883 0.08835 0.10027 0.10158 0.10514 0.11927 0.12356 0.13578 0.13681 0.14408 0.14738 0.16400 0.17552 0.17978 0.23833 0.23848 0.25511 0.26331 0.27423 0.28985 0.30156 0.32835 0.33157 0.33573 0.34506 0.34598 0.34633 0.34665 0.34834 0.34842 0.34880 0.35235 0.35517 0.35988 0.36637 0.36833 R7 A15 R17 D7 D43 1 -0.63245 0.27066 0.18477 0.17112 -0.16744 D37 D19 D39 D21 D1 Angle between quadratic step and forces= 57.32 degrees. 1 2 0.00000725 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 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 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 2.90202 2.08452 2.07473 2.91230 2.82511 2.05944 3.84463 2.08261 2.06686 2.77194 2.85674 2.06272 2.08824 2.07507 2.92495 2.92766 2.70394 2.96738 2.94487 2.07521 2.96410 2.94326 2.07486 2.93561 2.93895 2.91846 2.06918 2.96390 2.07402 2.96473 2.07408 2.07131 1.96776 1.94745 1.68029 1.88432 2.01765 1.96215 1.94182 2.12693 1.76223 2.09767 1.82537 1.58897 2.01343 1.98926 1.31116 1.95993 2.08058 2.02513 1.97462 2.13373 2.17300 1.63417 2.01358 1.96540 2.00018 1.96263 1.88209 2.09839 2.08668 2.22280 1.68298 1.62027 1.61966 1.47204 1.52560 2.23488 1.56415 2.17815 2.24762 1.47223 1.52640 2.22573 1.56582 2.18184 2.25078 1.60357 1.60355 1.67204 1.65347 1.57628 2.15600 1.57600 2.15746 2.17845 1.53370 1.56854 2.23718 1.47936 2.23088 2.17950 1.53354 1.56741 2.23859 1.47808 2.23072 2.17991 1.57422 1.57396 2.17358 1.65197 2.16141 2.16052 1.37504 -2.26755 -0.55401 -2.78410 -0.14352 1.57003 -0.73964 1.90094 -2.66870 -0.03888 2.04604 -2.06631 -2.11486 -0.02995 2.14089 1.99383 -2.20444 -0.03360 -0.93741 3.04036 1.08104 2.69566 0.39025 -1.56907 0.95089 -1.35453 2.96933 1.01558 -1.05518 3.12949 -1.00197 -3.07274 1.11194 -3.12478 1.08764 -1.01086 -1.16601 1.91336 0.77222 -2.43159 -3.08179 -0.00242 0.86091 -1.23492 2.89068 -2.21683 1.97053 -0.18706 -2.31581 2.39879 -0.03649 -0.05026 -1.61885 2.22906 1.57536 0.00677 -2.42851 2.32387 -2.38914 0.04420 0.05031 1.62049 -2.22935 -1.57584 -0.00566 2.42767 -2.31442 2.29553 -0.00679 -1.68002 1.67890 0.00567 0.04950 -1.52697 2.42592 1.57554 -0.00093 -2.33122 -2.27643 2.43029 0.10000 -0.00623 1.47315 -2.42724 -1.47847 0.00092 2.38371 2.42035 -2.38345 -0.00065 -0.04945 1.52727 -2.42494 -1.57613 0.00059 2.33156 2.26643 -2.44003 -0.10906 0.00521 -1.47293 2.42698 1.47756 -0.00058 -2.38386 -2.41092 2.39412 0.01085 0.00674 -1.56520 2.43205 1.61381 0.04187 -2.24407 -0.00564 1.56522 -2.43277 -1.61272 -0.04186 2.24333 0.00093 1.65291 -2.31541 -1.65257 -0.00059 2.31428 2.31489 -2.31631 -0.00144 -0.00093 -1.57518 2.32427 1.53282 -0.04143 -2.42516 -2.42269 2.28625 -0.09748 0.00059 1.57508 -2.32381 -1.53310 0.04139 2.42569 2.42352 -2.28518 0.09912 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90202 2.08452 2.07473 2.91230 2.82511 2.05944 3.84463 2.08261 2.06686 2.77194 2.85674 2.06272 2.08824 2.07507 2.92495 2.92766 2.70394 2.96738 2.94487 2.07521 2.96410 2.94326 2.07486 2.93562 2.93895 2.91846 2.06918 2.96390 2.07402 2.96473 2.07408 2.07131 1.96776 1.94745 1.68029 1.88432 2.01765 1.96215 1.94182 2.12693 1.76223 2.09767 1.82537 1.58897 2.01343 1.98926 1.31116 1.95993 2.08058 2.02513 1.97462 2.13373 2.17300 1.63417 2.01358 1.96540 2.00018 1.96263 1.88209 2.09838 2.08669 2.22280 1.68298 1.62027 1.61966 1.47204 1.52560 2.23488 1.56415 2.17815 2.24762 1.47222 1.52640 2.22573 1.56582 2.18184 2.25079 1.60357 1.60355 1.67204 1.65347 1.57628 2.15600 1.57600 2.15746 2.17845 1.53370 1.56854 2.23718 1.47936 2.23088 2.17950 1.53354 1.56741 2.23859 1.47808 2.23072 2.17991 1.57422 1.57396 2.17357 1.65197 2.16141 2.16052 1.37505 -2.26755 -0.55401 -2.78410 -0.14352 1.57003 -0.73964 1.90094 -2.66869 -0.03888 2.04604 -2.06631 -2.11487 -0.02995 2.14089 1.99383 -2.20444 -0.03360 -0.93741 3.04036 1.08104 2.69566 0.39025 -1.56908 0.95088 -1.35453 2.96933 1.01559 -1.05517 3.12950 -1.00196 -3.07272 1.11195 -3.12476 1.08766 -1.01086 -1.16601 1.91336 0.77222 -2.43159 -3.08179 -0.00242 0.86091 -1.23492 2.89068 -2.21683 1.97053 -0.18706 -2.31581 2.39879 -0.03649 -0.05026 -1.61885 2.22906 1.57535 0.00677 -2.42851 2.32387 -2.38914 0.04420 0.05032 1.62049 -2.22935 -1.57584 -0.00567 2.42767 -2.31441 2.29554 -0.00679 -1.68002 1.67890 0.00567 0.04950 -1.52697 2.42592 1.57554 -0.00093 -2.33122 -2.27643 2.43029 0.10000 -0.00623 1.47315 -2.42724 -1.47847 0.00092 2.38371 2.42035 -2.38345 -0.00065 -0.04945 1.52727 -2.42495 -1.57613 0.00059 2.33156 2.26643 -2.44003 -0.10906 0.00521 -1.47293 2.42698 1.47756 -0.00058 -2.38386 -2.41092 2.39412 0.01085 0.00674 -1.56520 2.43205 1.61381 0.04187 -2.24407 -0.00564 1.56522 -2.43277 -1.61273 -0.04186 2.24333 0.00093 1.65291 -2.31541 -1.65257 -0.00059 2.31428 2.31489 -2.31631 -0.00144 -0.00093 -1.57518 2.32427 1.53282 -0.04143 -2.42516 -2.42269 2.28625 -0.09748 0.00059 1.57508 -2.32381 -1.53310 0.04139 2.42569 2.42352 -2.28518 0.09912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.225929e-12 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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 23 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 18 19 20 18 21 22 19 21 23 24 23 25 23 26 27 1.5357 1.1031 1.0979 1.5411 1.495 1.0898 2.0345 1.1021 1.0937 1.4668 1.5117 1.0915 1.105 1.0981 1.5478 1.5493 1.4309 1.5703 1.5584 1.0982 1.5685 1.5575 1.098 1.5535 1.5552 1.5444 1.095 1.5684 1.0975 1.5689 1.0976 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 14 14 14 18 18 19 14 14 14 18 18 21 14 14 19 15 15 15 16 16 23 15 15 15 17 17 23 16 16 16 17 17 23 18 18 18 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 19 21 21 16 23 24 23 24 24 17 23 25 23 25 25 17 23 26 23 26 26 19 21 27 21 27 27 112.7446 111.5809 96.2733 107.9635 115.6026 112.423 111.2578 121.8641 100.9683 120.1879 104.5859 91.0414 115.3613 113.9763 75.1238 112.2957 119.2085 116.0311 113.1375 122.254 124.5038 93.6312 115.3698 112.609 114.602 112.4502 107.8361 120.2287 119.558 127.3569 96.4276 92.8346 92.7997 84.3416 87.4107 128.049 89.6189 124.799 128.7789 84.3523 87.4565 127.5251 89.7146 125.01 128.9605 91.8778 91.8767 95.801 94.7366 90.314 123.5295 90.2981 123.6133 124.8161 87.8744 89.871 128.181 84.7614 127.8199 124.8763 87.8653 89.8061 128.2615 84.6878 127.811 124.8995 90.1961 90.1812 124.5367 94.6509 123.8397 123.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 1 5 5 5 8 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 21 21 21 22 22 22 14 14 14 18 18 18 22 22 22 14 14 14 21 21 21 14 14 14 19 19 19 15 15 15 16 16 16 24 24 24 15 15 15 17 17 17 25 25 25 16 16 16 17 17 17 26 26 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 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 17 15 16 17 15 16 17 10 13 10 13 10 13 1 11 12 1 11 12 18 19 20 18 19 20 18 19 20 18 21 22 18 21 22 18 21 22 19 21 19 21 19 21 16 23 24 16 23 24 16 23 24 17 23 25 17 23 25 17 23 25 15 23 24 15 23 24 15 23 24 17 23 26 17 23 26 17 23 26 15 23 25 15 23 25 16 23 26 16 23 26 19 21 27 19 21 27 19 21 27 18 21 27 18 21 27 18 21 27 18 19 27 18 19 27 18 19 78.7842 -129.9213 -31.7424 -159.5174 -8.2229 89.9559 -42.3785 108.916 -152.9051 -2.2274 117.2293 -118.3907 -121.1728 -1.7161 122.6639 114.238 -126.3053 -1.9253 -53.7095 174.1999 61.9391 154.4501 22.3595 -89.9013 54.4817 -77.6089 170.1303 58.1885 -60.4575 179.3068 -57.4088 -176.0548 63.7096 -179.0366 62.3175 -57.9182 -66.8076 109.6274 44.2452 -139.3198 -176.5737 -0.1388 49.3265 -70.7557 165.6235 -127.0149 112.9029 -10.7179 -132.686 137.4406 -2.0905 -2.8797 -92.7531 127.7158 90.2612 0.3878 -139.1433 133.148 -136.8874 2.5325 2.8828 92.8475 -127.7326 -90.2892 -0.3246 139.0954 -132.6065 131.5243 -0.3888 -96.258 96.194 0.3249 2.8361 -87.4891 138.9952 90.2718 -0.0534 -133.5691 -130.4297 139.2452 5.7295 -0.357 84.4055 -139.0704 -84.71 0.0525 136.5766 138.6759 -136.5615 -0.0375 -2.8334 87.5064 -138.9391 -90.3057 0.034 133.5886 129.8568 -139.8035 -6.2489 0.2985 -84.3929 139.0554 84.6578 -0.0335 -136.5852 -138.1355 137.1731 0.6215 0.386 -89.6793 139.3461 92.4644 2.399 -128.5756 -0.323 89.6807 -139.3873 -92.4023 -2.3986 128.5334 0.053 94.7046 -132.6633 -94.6853 -0.0338 132.5984 132.6336 -132.7149 -0.0827 -0.0534 -90.2512 133.1711 87.8239 -2.3738 -138.9516 -138.8099 130.9924 -5.5854 0.034 90.2455 -133.1444 -87.8401 2.3714 138.9815 138.8574 -130.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 265 A 252 A 252 423 265 46 46 775.8498617888 27 27 27 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 -0.0204041463 0.000000 1.535682 0.000000 1.103078 2.210195 0.000000 1.097901 2.191802 1.780219 0.000000 2.501611 1.494982 2.948840 3.436061 0.000000 2.778938 2.204751 2.824342 3.845685 1.102070 0.000000 3.481956 2.181767 3.958497 4.310638 1.093733 1.823571 0.000000 2.304995 1.089806 3.088504 2.520487 2.249697 3.145979 2.516373 0.000000 2.226086 1.805721 3.047362 2.964624 1.466845 2.223494 2.180836 2.381062 0.000000 1.541121 2.291416 2.249676 2.207088 2.485878 2.773976 3.475880 3.052595 1.511722 0.000000 2.248450 3.079730 2.491440 3.024609 2.903206 2.788393 3.925394 3.992714 2.212998 1.105049 0.000000 2.209521 3.061160 3.009800 2.382295 3.433462 3.846138 4.322717 3.563897 2.181494 1.098079 1.780518 0.000000 3.130954 2.570978 4.063154 3.643914 2.247679 3.133326 2.530073 2.746472 1.091544 2.312189 3.038196 2.558215 0.000000 2.772430 2.034489 2.662194 3.231338 2.811764 2.955912 3.168931 2.325386 3.747768 4.019553 4.545701 4.859117 4.541896 0.000000 3.403325 3.115387 2.783424 4.027119 3.460470 3.069888 3.932440 3.730790 4.534048 4.553734 4.733625 5.510166 5.489613 1.547816 0.000000 3.411647 3.106294 3.216500 3.404377 4.228670 4.416869 4.621080 3.095682 4.896092 4.895548 5.496406 5.541067 5.636399 1.549253 2.309287 0.000000 4.147650 3.117573 4.072099 4.584803 3.561208 3.713997 3.489113 3.115363 4.713971 5.274519 5.793002 6.129480 5.358573 1.430861 2.159200 2.159653 0.000000 3.947536 3.885812 3.314782 4.178072 4.673272 4.478576 5.154038 4.234890 5.531617 5.365312 5.678448 6.151818 6.438591 2.093369 1.570267 1.568535 2.578189 0.000000 4.685164 3.975340 4.250934 5.266282 4.149634 3.868118 4.224113 4.315704 5.433126 5.785696 6.040253 6.753338 6.246787 2.146223 1.558358 2.783732 1.553460 2.204919 0.000000 3.360499 3.369724 2.552081 4.141772 3.435971 2.750055 4.071511 4.216104 4.437473 4.272458 4.199254 5.277783 5.475987 2.386815 1.098152 3.240002 3.150963 2.374846 2.403761 0.000000 4.690641 3.967662 4.545616 4.806842 4.807685 5.003073 4.870453 3.780254 5.737597 6.057336 6.653534 6.777709 6.375142 2.147521 2.785372 1.557507 1.555226 2.204948 2.306589 3.880848 0.000000 3.365588 3.345171 3.315117 3.005625 4.691684 5.005254 5.172124 3.187202 5.053308 4.876982 5.579208 5.323879 5.719440 2.382843 3.237533 1.097967 3.149047 2.375280 3.878800 4.020249 2.404561 0.000000 5.086043 4.599136 4.607126 5.374331 5.200036 5.054252 5.378193 4.755234 6.283732 6.435543 6.796881 7.277543 7.090085 2.565714 2.208492 2.206951 2.104349 1.544384 1.568428 3.189370 1.568868 3.191251 0.000000 4.357803 4.633154 3.563041 4.477043 5.459911 5.176147 6.062160 5.050718 6.185949 5.771946 5.983899 6.488335 7.140573 3.068868 2.358845 2.358135 3.673123 1.094964 3.147734 2.803291 3.148226 2.806381 2.348415 0.000000 5.545514 4.775104 5.087200 6.227481 4.651375 4.234411 4.585802 5.159847 6.041828 6.492551 6.635795 7.514631 6.831185 3.137853 2.397401 3.879056 2.389291 3.183447 1.097527 2.924591 3.240419 4.975209 2.373423 4.000978 0.000000 5.553640 4.763755 5.514534 5.540504 5.650685 5.959733 5.594156 4.364390 6.514830 6.911817 7.591757 7.552855 7.035010 3.139294 3.880702 2.397418 2.390874 3.183827 3.240203 4.977201 1.097556 2.927580 2.374096 4.002154 4.029767 0.000000 6.131665 5.694733 5.586691 6.380516 6.264536 6.061536 6.407482 5.830097 7.373200 7.494711 7.813721 8.333778 8.183011 3.661725 3.151284 3.149406 3.081476 2.346471 2.361368 4.007380 2.361234 4.010487 1.096090 2.790960 2.807787 2.807846 0.000000 C13H14 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;19;21;23;3;4;6;7;8;11;12;13;20;22;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9934,1.1493,.1098;-1.5486,-.1356,-.604;-1.3739,1.3834,.9919;-1.9647,2.0159,-.5637;-2.0391,-1.3519,.1137;-1.7808,-1.4049,1.1837;-1.8336,-2.29,-.4098;-1.3766,-.1661,-1.6797;-3.2547,-.6398,-.2948;-3.432,.6856,.4103;-3.6896,.6058,1.4819;-4.1889,1.3189,-.0713;-3.9168,-1.0181,-1.0758;.4541,-.1032,-.2473;.9865,-.0761,1.2058;1.3035,1.0844,-.7654;1.4254,-1.0692,-.6606;1.9121,1.0784,.6803;2.0534,-1.1206,.7593;.4075,-.0399,2.1382;2.3687,.0386,-1.2097;.95,1.9781,-1.2963;2.969,.0421,.2397;2.128,1.9877,1.2509;2.4093,-2.003,1.3063;2.96,.0215,-2.1342;4.041,.1176,.4554; 2.2312313 0.5545442 0.5302665 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= 265 265 265 265 265 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -502.898729122512 -502.898729123 1 0.3647 4.970122428766e+02 -2.714190399725e+03 9.384499700833e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221078256 LenY= 3221007590 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. 0.3647 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2053735905. 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= 31878 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 2.77D+02 9.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 3.17D+01 6.81D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 1.22D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 2.46D-02 2.40D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 2.84D-04 2.45D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 3.62D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 4.12D-08 2.15D-05. 55 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 4.06D-10 2.10D-06. 10 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 3.57D-12 1.96D-07. 3 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 2.96D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.26D-14 1.19D-09 XBig12= 2.56D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.18D-15 Solved reduced A of dimension 636 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.59 Bohr**3. 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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) 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