Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1814,.6428,-.0789;-1.261,2.0587,-.0812;-2.4892,.1388,-.2504;-.4141,.2715,-1.2095;-.5768,.1801,1.1411;-1.1067,-.4871,1.6272;2.1412,-1.908,.797;.3477,3.434,.3769;2.2416,-.3673,-1.0324;1.9637,2.5728,-1.9996;1.7376,3.0051,-1.1468;-.0485,-2.9887,-1.2752;.4858,-2.7632,-.4839;1.1195,2.2456,-2.3262;-.1144,-2.1536,-1.7495;1.2937,3.5935,.4696;1.6062,2.795,.9514;1.2435,-2.189,1.0009;.74,-1.3613,1.0538;2.9506,.2687,-.8838;2.6392,1.0823,-1.3392;-1.8583,-1.913,2.3916;-1.0772,-2.3857,2.6951;-2.1066,-2.3646,1.5547;-2.5123,-2.9785,-.055;-2.8804,-2.1509,-.381;-1.6378,-3.0343,-.4999;2.0238,1.2077,1.6089;1.1235,.8367,1.5905;2.4329,.8446,.7987; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.5517283173 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.217e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1814,.6428,-.0789;-1.261,2.0587,-.0812;-2.4892,.1388,-.2504;-.4141,.2715,-1.2095;-.5768,.1801,1.1411;-1.1067,-.4871,1.6272;2.1412,-1.908,.797;.3477,3.434,.3769;2.2416,-.3673,-1.0324;1.9637,2.5728,-1.9996;1.7376,3.0051,-1.1468;-.0485,-2.9887,-1.2752;.4858,-2.7632,-.4839;1.1195,2.2456,-2.3262;-.1144,-2.1536,-1.7495;1.2937,3.5935,.4696;1.6062,2.795,.9514;1.2435,-2.189,1.0009;.74,-1.3613,1.0538;2.9506,.2687,-.8838;2.6392,1.0823,-1.3392;-1.8583,-1.913,2.3916;-1.0772,-2.3857,2.6951;-2.1066,-2.3646,1.5547;-2.5123,-2.9785,-.055;-2.8804,-2.1509,-.381;-1.6378,-3.0343,-.4999;2.0238,1.2077,1.6089;1.1235,.8367,1.5905;2.4329,.8446,.7987; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2153 GEPOL Volume 1395.0424 GEPOL Surface-area 1032.7147 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14308785 1064.55172832 -2074.69481617 -3537.86708694 1463.17227078 -0.12991366 -2014.07094817 1003.92786032 2.00619091 61.000023207561 61.000023207561 122.000046415121 -64.217412130396 -5.520884573797 -69.738296704193 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1767 -681.1116 -681.1044 -530.3547 -530.0541 -530.0336 -530.0076 -529.9956 -529.9591 -529.9513 -529.8239 -529.4611 -191.4577 -35.0478 -33.7755 -33.6926 -30.4514 -30.3083 -30.1719 -29.9645 -29.8918 -29.8370 -29.6390 -29.4594 -29.0937 -16.8241 -16.0795 -15.8766 -15.8429 -15.7781 -15.6984 -15.6348 -15.6165 -15.5842 -15.3118 -14.6835 -14.5786 -13.1305 -12.7846 -12.5935 -12.5915 -12.5383 -12.3367 -12.2884 -12.2590 -12.1602 -12.0263 -11.9607 -11.5133 -11.4200 -11.0413 -10.5168 -10.1559 -9.9558 -9.9375 -9.9192 -9.8996 -9.8372 -9.8054 -9.6804 -9.4429 2.4873 3.7568 4.2915 4.3986 5.2544 5.7559 6.1280 6.3642 6.8736 7.4360 7.8140 8.1159 8.3620 8.6534 8.8443 8.9458 9.3260 9.4214 9.5582 9.6697 10.8048 13.4012 13.5059 14.3589 15.3488 22.2379 22.6039 23.0052 23.6162 23.9228 24.0005 24.2089 24.3867 25.0829 25.1825 25.6329 25.6972 25.9843 26.1501 26.5208 26.7152 26.9757 27.1613 27.6893 27.8642 27.9361 28.1277 28.3819 28.8081 29.1478 29.1900 29.9528 30.4968 30.5490 30.6325 30.9196 31.1067 31.2509 31.5085 31.9122 32.4248 32.6963 32.7923 33.1014 33.3531 33.4729 33.5880 33.9970 34.2427 34.6266 34.9758 35.6318 35.9492 36.1008 36.9224 37.0932 37.6946 38.0416 38.1100 38.4909 39.4328 40.2892 41.1355 41.5580 41.9409 42.6037 45.0913 46.5065 46.6797 47.5102 47.7021 48.0133 48.1620 48.2368 48.2695 48.2793 48.3561 48.5335 48.6229 48.7056 48.7466 48.8550 48.9258 48.9638 49.0594 49.1104 49.1578 49.2802 49.2982 49.3544 49.4792 49.5130 49.5793 49.7882 50.2112 50.2845 51.3773 51.4530 52.0388 52.4230 53.2032 53.2861 53.8355 54.3352 54.9228 54.9546 55.4744 56.9317 58.1507 63.9372 65.5705 66.7479 67.0181 67.4418 67.7987 68.6951 68.9179 69.1782 69.3603 70.1061 70.8542 72.1163 73.2183 73.7910 74.2189 74.5278 74.6030 74.7654 74.8872 74.9996 76.3485 84.8758 87.3523 89.1233 89.3977 271.0721 687.5516 688.1903 690.4744 693.4541 693.9249 694.2436 695.5217 696.4208 697.0714 890.4861 891.1500 898.6153 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.661586 -0.424128 -0.426227 -0.426460 -0.801718 0.473214 0.466834 0.452255 0.449523 -0.913365 0.453485 -0.913960 0.459292 0.456278 0.454242 -0.923964 0.452058 -0.895041 0.458547 -0.919188 0.453844 -0.914207 0.455652 0.455034 -0.918812 0.454457 0.455185 -0.941962 0.462574 0.444970 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3384 9.4241 9.4262 9.4265 8.8017 0.5268 0.5332 0.5477 0.5505 8.9134 0.5465 8.9140 0.5407 0.5437 0.5458 8.9240 0.5479 8.8950 0.5415 8.9192 0.5462 8.9142 0.5443 0.5450 8.9188 0.5455 0.5448 8.9420 0.5374 0.5550 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6616 -0.4241 -0.4262 -0.4265 -0.8017 0.4732 0.4668 0.4523 0.4495 -0.9134 0.4535 -0.9140 0.4593 0.4563 0.4542 -0.9240 0.4521 -0.8950 0.4585 -0.9192 0.4538 -0.9142 0.4557 0.4550 -0.9188 0.4545 0.4552 -0.9420 0.4626 0.4450 3.7204 0.9710 0.9701 0.9684 1.8367 0.7975 0.7713 0.7997 0.7922 1.6280 0.8231 1.6308 0.8143 0.7816 0.7881 1.6189 0.8244 1.6559 0.8094 1.6143 0.8227 1.6261 0.7798 0.8203 1.6237 0.7909 0.8208 1.6038 0.8059 0.8288 3.7204 0.9710 0.9701 0.9684 1.8367 0.7975 0.7713 0.7997 0.7922 1.6280 0.8231 1.6308 0.8143 0.7816 0.7881 1.6189 0.8244 1.6559 0.8094 1.6143 0.8227 1.6261 0.7798 0.8203 1.6237 0.7909 0.8208 1.6038 0.8059 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8876 0.8964 0.8880 0.9510 0.6328 0.1029 0.1541 0.7624 0.7484 0.7678 0.6639 0.7699 0.1561 0.1591 0.6683 0.7645 0.1558 0.1468 0.6659 0.1595 0.6973 0.6656 0.1394 0.7734 0.6641 0.1549 0.7573 0.6663 0.6945 0.6882 0 1 0 2 0 3 0 4 4 5 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.013171496 -1010.054371672881 12.71741 -12.28023 0.43719 -7.96700 6.52684 -1.44016 3.26667 -3.85086 -0.58418 1.61445 4.10361 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1841,.644,-.0791;-1.2645,2.0598,-.0808;-2.4917,.1393,-.251;-.4163,.2734,-1.2098;-.5789,.1816,1.1408;-1.1076,-.4866,1.6262;2.1423,-1.9075,.7997;.347,3.4317,.3778;2.2434,-.3697,-1.032;1.9625,2.5694,-2.0003;1.738,3.0044,-1.1483;-.0463,-2.9854,-1.2774;.4859,-2.7625,-.484;1.1179,2.2414,-2.3246;-.113,-2.1483,-1.7482;1.2928,3.5932,.4687;1.6082,2.796,.9506;1.2441,-2.1893,1;.7405,-1.3619,1.0563;2.951,.2661,-.8839;2.6381,1.0799,-1.3373;-1.8585,-1.9146,2.3926;-1.0763,-2.3857,2.6961;-2.1031,-2.3653,1.5543;-2.5098,-2.9775,-.0557;-2.8817,-2.151,-.3807;-1.6367,-3.0301,-.5033;2.0251,1.2077,1.6083;1.1248,.837,1.592;2.4327,.8427,.798; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.4454670864 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.219e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.037 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1841,.644,-.0791;-1.2645,2.0598,-.0808;-2.4917,.1393,-.251;-.4163,.2734,-1.2098;-.5789,.1816,1.1408;-1.1076,-.4866,1.6262;2.1423,-1.9075,.7997;.347,3.4317,.3778;2.2434,-.3697,-1.032;1.9625,2.5694,-2.0003;1.738,3.0044,-1.1483;-.0463,-2.9854,-1.2774;.4859,-2.7625,-.484;1.1179,2.2414,-2.3246;-.113,-2.1483,-1.7482;1.2928,3.5932,.4687;1.6082,2.796,.9506;1.2441,-2.1893,1;.7405,-1.3619,1.0563;2.951,.2661,-.8839;2.6381,1.0799,-1.3373;-1.8585,-1.9146,2.3926;-1.0763,-2.3857,2.6961;-2.1031,-2.3653,1.5543;-2.5098,-2.9775,-.0557;-2.8817,-2.151,-.3807;-1.6367,-3.0301,-.5033;2.0251,1.2077,1.6083;1.1248,.837,1.592;2.4327,.8427,.798; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2153 GEPOL Volume 1395.1615 GEPOL Surface-area 1032.8624 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14305319 1064.44546709 -2074.58852028 -3537.64589370 1463.05737342 -0.12991360 -2014.07179635 1003.92874316 2.00618999 61.000022975179 61.000022975179 122.000045950358 -64.217383376995 -5.520806725631 -69.738190102625 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1725 -681.1144 -681.1092 -530.3552 -530.0529 -530.0375 -530.0010 -529.9992 -529.9728 -529.9512 -529.8243 -529.4563 -191.4584 -35.0473 -33.7746 -33.6943 -30.4516 -30.3110 -30.1710 -29.9639 -29.8964 -29.8427 -29.6373 -29.4634 -29.0930 -16.8236 -16.0812 -15.8795 -15.8404 -15.7780 -15.6977 -15.6463 -15.6146 -15.5821 -15.3113 -14.6838 -14.5779 -13.1273 -12.7853 -12.5960 -12.5915 -12.5390 -12.3345 -12.2903 -12.2616 -12.1612 -12.0262 -11.9623 -11.5148 -11.4206 -11.0424 -10.5159 -10.1559 -9.9553 -9.9401 -9.9190 -9.9019 -9.8412 -9.8055 -9.6818 -9.4412 2.4860 3.7563 4.2918 4.3951 5.2538 5.7539 6.1256 6.3625 6.8748 7.4373 7.8105 8.1132 8.3613 8.6513 8.8438 8.9479 9.3245 9.4216 9.5539 9.6672 10.8021 13.3980 13.5024 14.3595 15.3452 22.2388 22.6062 23.0041 23.6139 23.9244 24.0017 24.2109 24.3898 25.0863 25.1851 25.6313 25.7012 25.9856 26.1509 26.5211 26.7129 26.9783 27.1595 27.6915 27.8632 27.9348 28.1250 28.3793 28.8091 29.1465 29.1882 29.9514 30.5001 30.5409 30.6379 30.9216 31.1048 31.2525 31.5009 31.9159 32.4225 32.6888 32.7852 33.0938 33.3465 33.4775 33.5895 33.9997 34.2377 34.6192 34.9744 35.6195 35.9396 36.1030 36.9216 37.0879 37.6969 38.0350 38.1121 38.4846 39.4474 40.2868 41.1383 41.5696 41.9429 42.5951 45.0880 46.5019 46.6779 47.5093 47.7008 48.0156 48.1635 48.2360 48.2676 48.2783 48.3501 48.5341 48.6225 48.7057 48.7480 48.8537 48.9261 48.9602 49.0612 49.1079 49.1573 49.2786 49.2984 49.3581 49.4783 49.5091 49.5762 49.7897 50.2080 50.2814 51.3765 51.4518 52.0410 52.4176 53.2018 53.2898 53.8304 54.3361 54.9176 54.9561 55.4769 56.9357 58.1453 63.9293 65.5622 66.7378 67.0013 67.4369 67.8058 68.7017 68.9211 69.1781 69.3557 70.1038 70.8421 72.1132 73.2129 73.7890 74.2236 74.5112 74.5963 74.7619 74.8916 75.0073 76.3310 84.8707 87.3523 89.1192 89.3944 271.0685 687.5430 688.1902 690.4712 693.4498 693.9122 694.2419 695.5316 696.4062 697.0614 890.4791 891.1478 898.6092 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.661724 -0.424132 -0.426297 -0.426511 -0.801671 0.473060 0.466895 0.452264 0.449516 -0.913338 0.453471 -0.914083 0.459293 0.456266 0.454215 -0.923915 0.452015 -0.894833 0.458515 -0.919299 0.453924 -0.914350 0.455584 0.455038 -0.918707 0.454443 0.455188 -0.941811 0.462481 0.445055 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3383 9.4241 9.4263 9.4265 8.8017 0.5269 0.5331 0.5477 0.5505 8.9133 0.5465 8.9141 0.5407 0.5437 0.5458 8.9239 0.5480 8.8948 0.5415 8.9193 0.5461 8.9143 0.5444 0.5450 8.9187 0.5456 0.5448 8.9418 0.5375 0.5549 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6617 -0.4241 -0.4263 -0.4265 -0.8017 0.4731 0.4669 0.4523 0.4495 -0.9133 0.4535 -0.9141 0.4593 0.4563 0.4542 -0.9239 0.4520 -0.8948 0.4585 -0.9193 0.4539 -0.9143 0.4556 0.4550 -0.9187 0.4544 0.4552 -0.9418 0.4625 0.4451 3.7202 0.9710 0.9700 0.9684 1.8366 0.7976 0.7713 0.7997 0.7921 1.6281 0.8231 1.6307 0.8143 0.7816 0.7882 1.6189 0.8244 1.6562 0.8093 1.6141 0.8227 1.6258 0.7799 0.8203 1.6238 0.7909 0.8208 1.6039 0.8059 0.8287 3.7202 0.9710 0.9700 0.9684 1.8366 0.7976 0.7713 0.7997 0.7921 1.6281 0.8231 1.6307 0.8143 0.7816 0.7882 1.6189 0.8244 1.6562 0.8093 1.6141 0.8227 1.6258 0.7799 0.8203 1.6238 0.7909 0.8208 1.6039 0.8059 0.8287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8875 0.8963 0.8878 0.9513 0.6332 0.1025 0.1538 0.7623 0.7484 0.7678 0.6640 0.7698 0.1561 0.1590 0.6682 0.7644 0.1558 0.1469 0.6661 0.1593 0.6976 0.6655 0.1393 0.7735 0.6641 0.1550 0.7574 0.6664 0.6949 0.6881 0 1 0 2 0 3 0 4 4 5 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.013169438 -1010.054406045098 12.74222 -12.29956 0.44266 -7.97629 6.53798 -1.43831 3.27840 -3.84886 -0.57046 1.60938 4.09072 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2508;-.4233,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2607,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8365,1.5926;2.4348,.8415,.7979; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.2542694463 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.223e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.049 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2508;-.4233,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2607,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8365,1.5926;2.4348,.8415,.7979; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2150 GEPOL Volume 1395.5227 GEPOL Surface-area 1033.5069 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14290655 1064.25426945 -2074.39717599 -3537.25053255 1462.85335656 -0.13006625 -2014.07247856 1003.92957202 2.00618901 61.000026056356 61.000026056356 122.000052112712 -64.217433929911 -5.520639350098 -69.738073280009 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1816 -681.1112 -681.1033 -530.3600 -530.0545 -530.0362 -530.0057 -529.9944 -529.9614 -529.9589 -529.8296 -529.4558 -191.4601 -35.0460 -33.7758 -33.6919 -30.4546 -30.3141 -30.1706 -29.9615 -29.9026 -29.8466 -29.6370 -29.4687 -29.0946 -16.8222 -16.0859 -15.8810 -15.8335 -15.7783 -15.6981 -15.6546 -15.6161 -15.5821 -15.3131 -14.6826 -14.5766 -13.1225 -12.7839 -12.5946 -12.5921 -12.5380 -12.3379 -12.2909 -12.2600 -12.1630 -12.0276 -11.9631 -11.5147 -11.4217 -11.0430 -10.5169 -10.1603 -9.9544 -9.9407 -9.9205 -9.9053 -9.8424 -9.8053 -9.6855 -9.4388 2.4817 3.7558 4.2898 4.3912 5.2497 5.7542 6.1137 6.3640 6.8817 7.4318 7.8018 8.1145 8.3597 8.6450 8.8401 8.9479 9.3216 9.4190 9.5479 9.6631 10.7956 13.3902 13.4991 14.3616 15.3404 22.2385 22.6055 23.0026 23.6176 23.9301 24.0125 24.2107 24.3901 25.0906 25.1918 25.6312 25.7108 25.9892 26.1457 26.5192 26.7084 26.9726 27.1601 27.6991 27.8693 27.9388 28.1253 28.3730 28.8098 29.1459 29.1808 29.9571 30.4994 30.5396 30.6218 30.9166 31.0961 31.2530 31.4906 31.9157 32.4203 32.6871 32.7739 33.0815 33.3442 33.4888 33.5853 33.9956 34.2284 34.6145 34.9674 35.6052 35.9129 36.1089 36.9180 37.0788 37.7018 38.0195 38.1135 38.4712 39.4687 40.2891 41.1465 41.5700 41.9363 42.6015 45.0812 46.4945 46.6742 47.5068 47.6980 48.0133 48.1639 48.2345 48.2687 48.2756 48.3473 48.5332 48.6189 48.7068 48.7485 48.8518 48.9272 48.9603 49.0609 49.1065 49.1648 49.2796 49.2991 49.3578 49.4782 49.5075 49.5703 49.7859 50.2046 50.2769 51.3809 51.4522 52.0316 52.4196 53.1915 53.3036 53.8320 54.3331 54.9186 54.9557 55.4744 56.9400 58.1399 63.9161 65.5432 66.7211 66.9706 67.4404 67.7997 68.7124 68.9118 69.1717 69.3590 70.1073 70.8208 72.1087 73.2039 73.7601 74.2169 74.4829 74.5733 74.7554 74.8813 75.0327 76.3083 84.8594 87.3465 89.1145 89.3867 271.0595 687.5373 688.1756 690.4708 693.4379 693.9030 694.2322 695.5362 696.3928 697.0293 890.4733 891.1399 898.6012 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.661912 -0.424139 -0.426437 -0.426666 -0.801554 0.472704 0.466985 0.452321 0.449470 -0.913292 0.453476 -0.914134 0.459373 0.456220 0.454162 -0.923796 0.452035 -0.894453 0.458454 -0.919178 0.453958 -0.914380 0.455476 0.454888 -0.918818 0.454457 0.455131 -0.941608 0.462308 0.445125 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3381 9.4241 9.4264 9.4267 8.8016 0.5273 0.5330 0.5477 0.5505 8.9133 0.5465 8.9141 0.5406 0.5438 0.5458 8.9238 0.5480 8.8945 0.5415 8.9192 0.5460 8.9144 0.5445 0.5451 8.9188 0.5455 0.5449 8.9416 0.5377 0.5549 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6619 -0.4241 -0.4264 -0.4267 -0.8016 0.4727 0.4670 0.4523 0.4495 -0.9133 0.4535 -0.9141 0.4594 0.4562 0.4542 -0.9238 0.4520 -0.8945 0.4585 -0.9192 0.4540 -0.9144 0.4555 0.4549 -0.9188 0.4545 0.4551 -0.9416 0.4623 0.4451 3.7200 0.9710 0.9700 0.9682 1.8362 0.7980 0.7712 0.7996 0.7921 1.6281 0.8230 1.6306 0.8142 0.7817 0.7883 1.6190 0.8244 1.6567 0.8093 1.6142 0.8227 1.6255 0.7800 0.8204 1.6236 0.7910 0.8208 1.6040 0.8060 0.8287 3.7200 0.9710 0.9700 0.9682 1.8362 0.7980 0.7712 0.7996 0.7921 1.6281 0.8230 1.6306 0.8142 0.7817 0.7883 1.6190 0.8244 1.6567 0.8093 1.6142 0.8227 1.6255 0.7800 0.8204 1.6236 0.7910 0.8208 1.6040 0.8060 0.8287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8876 0.8959 0.8875 0.9520 0.6341 0.1018 0.1532 0.7622 0.7484 0.7680 0.6642 0.7697 0.1561 0.1588 0.6682 0.7643 0.1557 0.1468 0.6664 0.1590 0.6984 0.6656 0.1393 0.7736 0.6644 0.1548 0.7572 0.6665 0.6957 0.6881 0 1 0 2 0 3 0 4 4 5 4 28 5 21 6 17 7 15 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.013165601 -1010.054420048176 12.80918 -12.34802 0.46116 -8.00160 6.56363 -1.43797 3.27997 -3.85385 -0.57387 1.61547 4.10621 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2508;-.4233,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2607,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8365,1.5926;2.4348,.8415,.7979; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.2542694463 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.223e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2508;-.4233,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2607,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8365,1.5926;2.4348,.8415,.7979; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2150 GEPOL Volume 1395.5227 GEPOL Surface-area 1033.5069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14287557 1064.25426945 -2074.39714502 -3537.25132819 1462.85418318 -0.13006008 -2014.07268518 1003.92980961 2.00618875 61.000026020948 61.000026020948 122.000052041897 -64.217572514501 -5.520640490032 -69.738213004532 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 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48.5333 48.6181 48.7071 48.7492 48.8522 48.9282 48.9619 49.0610 49.1075 49.1648 49.2803 49.2990 49.3579 49.4784 49.5096 49.5704 49.7863 50.2044 50.2776 51.3807 51.4518 52.0315 52.4193 53.1921 53.3036 53.8321 54.3337 54.9186 54.9571 55.4748 56.9402 58.1392 63.9154 65.5429 66.7205 66.9700 67.4412 67.8003 68.7144 68.9116 69.1719 69.3598 70.1083 70.8206 72.1079 73.2030 73.7606 74.2174 74.4829 74.5732 74.7566 74.8821 75.0352 76.3081 84.8586 87.3460 89.1149 89.3856 271.0586 687.5407 688.1763 690.4688 693.4442 693.9025 694.2325 695.5380 696.3958 697.0264 890.4704 891.1425 898.6005 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.661872 -0.424148 -0.426462 -0.426721 -0.801335 0.472570 0.467060 0.452305 0.449486 -0.913291 0.453426 -0.914157 0.459350 0.456235 0.454165 -0.923687 0.452008 -0.894307 0.458346 -0.919085 0.453909 -0.914372 0.455411 0.454868 -0.918818 0.454448 0.455103 -0.941462 0.462164 0.445119 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3381 9.4241 9.4265 9.4267 8.8013 0.5274 0.5329 0.5477 0.5505 8.9133 0.5466 8.9142 0.5407 0.5438 0.5458 8.9237 0.5480 8.8943 0.5417 8.9191 0.5461 8.9144 0.5446 0.5451 8.9188 0.5456 0.5449 8.9415 0.5378 0.5549 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6619 -0.4241 -0.4265 -0.4267 -0.8013 0.4726 0.4671 0.4523 0.4495 -0.9133 0.4534 -0.9142 0.4593 0.4562 0.4542 -0.9237 0.4520 -0.8943 0.4583 -0.9191 0.4539 -0.9144 0.4554 0.4549 -0.9188 0.4544 0.4551 -0.9415 0.4622 0.4451 3.7200 0.9709 0.9699 0.9682 1.8365 0.7981 0.7711 0.7996 0.7920 1.6281 0.8231 1.6306 0.8142 0.7817 0.7883 1.6191 0.8244 1.6568 0.8093 1.6143 0.8227 1.6254 0.7801 0.8204 1.6236 0.7910 0.8208 1.6041 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