Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1072,.0614,-.9513;.0793,-1.6887,.5961;-1.5939,-.0589,-1.8924;-1.285,-.2311,.0052;-2.4718,-.778,.9269;-.8616,1.1263,.7452;3.5131,.0482,.243;4.0949,1.4545,.1293;3.0383,-.2061,1.6653;4.5525,-.9826,-.1743;1.3139,-1.5358,-.7407;-3.726,-.077,1.0702;-.575,2.3658,.0714;-4.7757,-.6427,.1463;-1.8049,3.2346,-.0112;4.4223,1.6792,-.8873;3.3744,2.2151,.4336;4.9655,1.5402,.7823;2.6587,-1.2192,1.7969;2.253,.4904,1.9591;3.8783,-.0822,2.3534;4.9336,-.783,-1.1758;5.3966,-.9561,.5191;4.1568,-1.9991,-.1576;.8239,-1.7753,-1.6836;2.0422,-2.3234,-.5456;-4.0115,-.2108,2.1129;-3.5935,.9943,.9031;.2067,2.8418,.662;-.1677,2.1681,-.92;-5.7344,-.1748,.3714;-4.541,-.4461,-.8988;-4.8898,-1.7181,.2838;-2.5796,2.7717,-.6233;-2.2178,3.4456,.9753;-1.5402,4.1864,-.4731; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1726.8794039391 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.606e-04 Time for diagonalization 0.251 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.385 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1072,.0614,-.9513;.0793,-1.6887,.5961;-1.5939,-.0589,-1.8924;-1.285,-.2311,.0052;-2.4718,-.778,.9269;-.8616,1.1263,.7452;3.5131,.0482,.243;4.0949,1.4545,.1293;3.0383,-.2061,1.6653;4.5525,-.9826,-.1743;1.3139,-1.5358,-.7407;-3.726,-.077,1.0702;-.575,2.3658,.0714;-4.7757,-.6427,.1463;-1.8049,3.2346,-.0112;4.4223,1.6792,-.8873;3.3744,2.2151,.4336;4.9655,1.5402,.7823;2.6587,-1.2192,1.7969;2.253,.4904,1.9592;3.8783,-.0822,2.3534;4.9336,-.783,-1.1758;5.3966,-.9561,.5191;4.1568,-1.9991,-.1576;.8239,-1.7753,-1.6836;2.0422,-2.3234,-.5456;-4.0115,-.2108,2.1129;-3.5935,.9943,.9031;.2067,2.8418,.662;-.1677,2.1681,-.92;-5.7344,-.1748,.3714;-4.541,-.4461,-.8988;-4.8898,-1.7181,.2838;-2.5796,2.7717,-.6233;-2.2178,3.4456,.9753;-1.5402,4.1864,-.4731; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1072,.0614,-.9513;.0793,-1.6887,.5961;-1.5939,-.0589,-1.8924;-1.285,-.2311,.0052;-2.4718,-.778,.9269;-.8616,1.1263,.7452;3.5131,.0482,.243;4.0949,1.4545,.1293;3.0383,-.2061,1.6653;4.5525,-.9826,-.1743;1.3139,-1.5358,-.7407;-3.726,-.077,1.0702;-.575,2.3658,.0714;-4.7757,-.6427,.1463;-1.8049,3.2346,-.0112;4.4223,1.6792,-.8873;3.3744,2.2151,.4336;4.9655,1.5402,.7823;2.6587,-1.2192,1.7969;2.253,.4904,1.9591;3.8783,-.0822,2.3534;4.9336,-.783,-1.1758;5.3966,-.9561,.5191;4.1568,-1.9991,-.1576;.8239,-1.7753,-1.6836;2.0422,-2.3234,-.5456;-4.0115,-.2108,2.1129;-3.5935,.9943,.9031;.2067,2.8418,.662;-.1677,2.1681,-.92;-5.7344,-.1748,.3714;-4.541,-.4461,-.8988;-4.8898,-1.7181,.2838;-2.5796,2.7717,-.6233;-2.2178,3.4456,.9753;-1.5402,4.1864,-.4731; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2033 GEPOL Volume 2194.0022 GEPOL Surface-area 1129.7166 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2042.18556271 1726.87940394 -3769.06496665 -6249.47658931 2480.41162266 -0.02023727 -4079.16266715 2036.97710444 2.00255695 76.999963214156 76.999963214156 153.999926428312 -124.862173307525 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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30.9662 31.1114 31.3286 31.5797 31.7877 31.9194 32.1658 32.2887 32.5054 32.6766 33.0975 33.2589 33.3656 33.5529 33.6833 33.8179 33.9799 34.2766 34.4062 34.5935 34.8745 35.0374 35.1211 35.1919 35.4803 35.5831 35.6561 36.0323 36.1342 36.3155 36.5499 36.6572 37.0861 37.3339 37.7216 38.0525 38.2734 38.3480 38.5898 38.8002 38.9525 39.1497 39.3629 39.6539 39.8592 39.9366 40.5878 40.8004 40.9468 41.1581 41.2150 41.4306 41.4948 41.5971 41.7421 41.9570 42.2178 42.2985 42.4857 42.5005 42.7006 42.7452 42.9040 42.9490 43.2699 43.3387 43.4559 43.5847 43.7412 44.0216 44.1772 44.2736 44.4416 44.5379 44.6804 44.8928 44.9540 45.0697 45.3862 45.5035 45.5081 45.7043 45.7892 45.9874 46.1053 46.3601 46.5152 46.5533 46.7086 46.8650 47.0720 47.1520 47.3041 47.6339 47.7169 47.8620 47.9481 48.4687 48.5399 48.7731 48.8802 49.2904 49.4459 49.6027 49.8710 50.5290 50.6357 50.7510 51.0170 51.3768 51.5249 52.0123 52.0925 52.5906 52.7733 52.8182 53.2524 53.6726 53.8771 54.1649 54.4929 54.5487 54.8551 55.3120 55.4634 55.8796 56.2712 56.3351 56.8611 56.9335 57.2975 57.6579 57.8638 58.0912 58.3475 58.4804 58.7427 59.2060 59.5073 59.7006 59.8648 60.0696 60.6510 60.7483 61.1515 61.3832 61.6303 61.9411 62.3688 62.7193 63.0690 63.2613 63.6491 63.9473 64.1335 64.2884 64.7176 65.1956 66.0519 66.4139 66.6247 66.8246 67.5674 67.7487 68.1804 68.4239 68.9179 69.3658 70.2306 70.5649 70.7605 71.0104 71.1205 71.2685 71.4217 71.6404 72.0594 72.1576 72.2291 72.8348 72.9926 73.1307 73.4220 73.5957 74.0281 74.4696 74.5321 74.6471 75.4053 75.5902 75.9524 76.1996 76.4257 76.9488 77.3296 77.5414 77.6966 77.9073 78.3363 78.6326 78.9448 79.0561 79.1015 79.4552 79.4754 79.8759 79.9866 80.1838 80.5778 80.8793 81.0091 81.1868 81.3050 81.5329 81.6719 81.8000 82.1450 82.3323 82.6631 83.2004 83.6101 83.9896 84.2145 84.4771 84.4939 84.6361 84.8581 85.1892 85.3216 85.4532 85.6988 85.7788 85.9364 86.0726 86.3866 86.4155 86.5574 86.8800 87.0089 87.3428 87.5369 87.8700 88.0588 88.2317 88.2952 88.5981 88.8115 89.3132 89.4519 89.6287 89.7823 89.9789 90.0554 90.3328 90.4008 90.4786 90.9780 91.2847 91.8678 92.4664 92.5223 92.6171 92.8219 93.0991 93.2451 93.4150 93.4920 93.7344 93.9707 94.0207 94.4267 94.6273 94.7660 94.9959 95.1216 95.7810 95.9564 96.7464 97.1607 97.2598 97.4682 97.8346 97.8511 98.1038 98.2187 98.3651 99.0086 99.0943 99.3656 99.6014 99.8946 100.1378 100.3636 100.5129 100.6705 100.8920 101.0411 101.0643 101.3568 101.7276 101.8054 101.8602 101.9120 102.4309 102.4794 103.1213 103.4139 103.6198 103.7258 104.4804 104.7200 105.0529 105.2185 105.2721 105.3929 105.7980 105.8579 106.0796 106.0973 106.3620 107.0205 107.2980 107.6789 107.7071 108.2804 108.3877 108.6989 108.9729 109.0649 109.3195 109.9378 110.2051 110.4751 110.6434 110.8338 110.9116 111.1284 111.2690 111.6861 111.8412 111.9704 112.0999 112.5080 112.8449 113.0129 113.2732 113.5690 113.8121 113.8978 114.0598 114.3968 114.4349 114.5772 114.6871 114.8118 114.9067 115.2287 115.6118 115.6638 115.7776 116.0060 116.2117 116.4436 116.6084 117.0325 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