Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.4406,-2.8693,-1.4631;1.5727,3.9593,.4248;1.7956,1.8497,-.6963;-3.0772,-1.8677,-3.4329;-3.8492,-2.4385,-3.4028;1.4201,-.5012,2.9213;1.4754,-.7044,3.8602;-2.4465,-2.2848,-2.8134;2.0082,.2826,2.7752;1.44,3.033,.6472;.4674,2.9128,.7504;2.0406,1.1436,-1.3258;1.4093,.4213,-1.1485;2.4945,-2.0788,.8368;3.1695,-1.4414,.5424;2.1496,-1.6749,1.6539;-.9604,-.1593,1.6197;-.1666,-.2558,2.187;-1.0596,.7976,1.4385;3.0537,1.5493,2.3554;2.4821,2.1557,1.8463;3.5738,1.0984,1.666;.3999,-1.0758,-.6358;-.1268,-.6993,.1025;1.1491,-1.5217,-.1774;-1.6965,1.7553,-1.6668;-2.4468,1.1102,-1.6025;-.9264,1.2194,-1.8786;-1.1575,2.4425,.8157;-1.8178,3.0575,1.1495;-1.4062,2.2406,-.1275;-3.0654,-1.6876,.5972;-2.3636,-1.1863,1.0499;-2.5781,-2.2476,-.03;4.0855,.1327,.1346;3.412,.5132,-.4787;4.9302,.2033,-.32;-3.7295,.039,-1.489;-3.5467,-.5093,-.6979;-.706,-2.2569,-1.2202;-3.5651,-.572,-2.2345;-1.0646,-3.7548,-1.4464; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.6533673422 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 2.956e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.4406,-2.8693,-1.4631;1.5727,3.9593,.4248;1.7956,1.8497,-.6963;-3.0772,-1.8677,-3.4329;-3.8492,-2.4385,-3.4028;1.4201,-.5012,2.9213;1.4754,-.7044,3.8602;-2.4465,-2.2848,-2.8134;2.0082,.2826,2.7752;1.44,3.033,.6472;.4674,2.9128,.7504;2.0406,1.1436,-1.3258;1.4093,.4213,-1.1485;2.4945,-2.0788,.8368;3.1695,-1.4414,.5424;2.1496,-1.6749,1.6539;-.9604,-.1593,1.6197;-.1666,-.2558,2.187;-1.0596,.7976,1.4385;3.0537,1.5493,2.3554;2.4821,2.1557,1.8463;3.5738,1.0984,1.666;.3999,-1.0758,-.6358;-.1268,-.6993,.1025;1.1491,-1.5217,-.1774;-1.6965,1.7553,-1.6668;-2.4468,1.1102,-1.6025;-.9264,1.2194,-1.8786;-1.1575,2.4425,.8157;-1.8178,3.0575,1.1495;-1.4062,2.2406,-.1275;-3.0654,-1.6876,.5972;-2.3636,-1.1863,1.0499;-2.5781,-2.2476,-.03;4.0855,.1327,.1346;3.412,.5132,-.4787;4.9302,.2033,-.32;-3.7295,.039,-1.489;-3.5467,-.5093,-.6979;-.706,-2.2569,-1.2202;-3.5651,-.572,-2.2345;-1.0646,-3.7548,-1.4464; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2985 GEPOL Volume 1605.0549 GEPOL Surface-area 1234.6061 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05206334 1278.65336734 -2346.70543068 -4022.15976982 1675.45433914 -0.09812172 -2129.33986182 1061.28779848 2.00637364 70.000002545510 70.000002545510 140.000005091020 -70.152384777534 -6.265263600823 -76.417648378357 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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23.7633 24.2545 24.4463 24.6757 24.9452 25.0287 25.3091 25.4091 25.6467 25.8961 26.0009 26.5389 26.5922 26.6910 26.8367 26.9145 27.1400 27.3824 27.6804 27.9418 28.0688 28.2575 28.5948 28.9070 29.1688 29.2824 29.8025 30.0131 30.0421 30.1834 30.5235 30.9142 31.0316 31.2659 31.3820 31.5277 31.7681 32.3942 32.5160 32.6044 32.6774 32.9970 33.0922 33.2991 33.5743 34.2025 34.2437 34.5502 34.6143 34.9297 35.2175 35.9687 37.3431 37.7077 37.8178 38.3387 39.0136 39.2618 39.7711 40.4900 40.8636 46.0560 47.1041 47.8938 47.9696 48.1160 48.1234 48.2078 48.2334 48.2628 48.2937 48.3532 48.4391 48.4845 48.5092 48.5519 48.5597 48.5963 48.6097 48.6281 48.6994 48.7441 48.7762 48.8534 48.8712 48.8811 48.9235 48.9540 49.0026 49.0291 49.0981 49.1963 49.2680 49.3893 49.5618 49.6337 49.9412 50.1929 50.5648 50.8958 51.2471 51.7649 52.0015 52.5339 52.7964 53.0481 53.6123 53.6809 53.7747 53.9490 54.4837 54.6376 54.9093 55.1624 55.8567 55.9437 56.9875 68.1490 68.2355 68.7086 68.9423 69.1424 69.2790 69.5462 69.6640 69.9336 70.1631 70.4830 70.6324 70.9385 72.1430 73.8464 74.0824 74.2343 74.3475 74.4340 74.7170 74.9101 75.0690 75.1253 75.2446 75.4320 75.7480 75.8232 76.3894 686.5411 688.4658 688.7004 691.7251 692.6697 692.9667 693.3503 694.3042 694.8320 695.5435 696.0451 696.1870 696.6432 697.2611 -0.0000000 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.901013 0.469439 0.453549 -0.912625 0.457251 -0.900315 0.468760 0.461105 0.467983 -0.898235 0.478243 -0.943786 0.455043 -0.935346 0.450862 0.450921 -0.940617 0.466994 0.465166 -0.937130 0.458679 0.452092 -0.929588 0.456901 0.456612 -0.921610 0.464198 0.454281 -0.900563 0.473584 0.478876 -0.937469 0.457246 0.446150 -0.902432 0.463205 0.467284 -0.946494 0.444752 0.473545 0.446661 0.467839 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9010 0.5306 0.5465 8.9126 0.5427 8.9003 0.5312 0.5389 0.5320 8.8982 0.5218 8.9438 0.5450 8.9353 0.5491 0.5491 8.9406 0.5330 0.5348 8.9371 0.5413 0.5479 8.9296 0.5431 0.5434 8.9216 0.5358 0.5457 8.9006 0.5264 0.5211 8.9375 0.5428 0.5539 8.9024 0.5368 0.5327 8.9465 0.5552 0.5265 0.5533 0.5322 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9010 0.4694 0.4535 -0.9126 0.4573 -0.9003 0.4688 0.4611 0.4680 -0.8982 0.4782 -0.9438 0.4550 -0.9353 0.4509 0.4509 -0.9406 0.4670 0.4652 -0.9371 0.4587 0.4521 -0.9296 0.4569 0.4566 -0.9216 0.4642 0.4543 -0.9006 0.4736 0.4789 -0.9375 0.4572 0.4461 -0.9024 0.4632 0.4673 -0.9465 0.4448 0.4735 0.4467 0.4678 1.6811 0.7648 0.8186 1.6260 0.7751 1.6851 0.7652 0.8107 0.8080 1.6897 0.7928 1.5993 0.8151 1.6087 0.8188 0.8178 1.6400 0.8063 0.8061 1.6114 0.8117 0.8167 1.6580 0.8177 0.8199 1.6224 0.8142 0.7852 1.6956 0.7614 0.7943 1.6029 0.8122 0.8213 1.6749 0.8112 0.7674 1.5942 0.8314 0.7984 0.8271 0.7665 1.6811 0.7648 0.8186 1.6260 0.7751 1.6851 0.7652 0.8107 0.8080 1.6897 0.7928 1.5993 0.8151 1.6087 0.8188 0.8178 1.6400 0.8063 0.8061 1.6114 0.8117 0.8167 1.6580 0.8177 0.8199 1.6224 0.8142 0.7852 1.6956 0.7614 0.7943 1.6029 0.8122 0.8213 1.6749 0.8112 0.7674 1.5942 0.8314 0.7984 0.8271 0.7665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1307 0.1098 0.6389 0.7642 0.7627 0.1307 0.6860 0.7768 0.6779 0.1440 0.7633 0.6251 0.1180 0.1395 0.1795 0.6358 0.1230 0.1528 0.6894 0.1693 0.1227 0.7000 0.6998 0.1648 0.1194 0.6614 0.6641 0.1483 0.1132 0.1385 0.6885 0.6991 0.1176 0.6608 0.6533 0.1551 0.6322 0.7667 0.1856 0.1815 0.7585 0.6049 0.6976 0.7100 0.1526 0.6369 0.7647 0.6790 0.6839 0 7 0 33 0 39 0 41 1 9 2 9 2 11 3 4 3 7 3 40 5 6 5 8 5 15 5 17 8 19 9 10 9 20 10 28 11 12 11 35 12 22 13 14 13 15 13 24 14 34 16 17 16 18 16 23 16 32 18 28 19 20 19 21 21 34 22 23 22 24 22 39 25 26 25 27 25 30 26 37 28 29 28 30 31 32 31 33 31 38 34 35 34 36 37 38 37 40 -0.018782922 -1067.935201392628 1.59014 0.24644 1.83657 0.46818 0.33790 0.80608 1.11789 0.19272 1.31061 2.39593 6.08996 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.4399,-2.8708,-1.4612;1.572,3.9598,.4226;1.7937,1.849,-.6986;-3.0727,-1.8684,-3.4337;-3.8485,-2.4367,-3.4099;1.4199,-.5016,2.9216;1.4765,-.7038,3.8606;-2.4473,-2.2899,-2.8105;2.0074,.2824,2.774;1.4397,3.0333,.6454;.4676,2.9135,.7548;2.039,1.1429,-1.3278;1.409,.4198,-1.149;2.4938,-2.0803,.8366;3.1697,-1.4439,.5408;2.1514,-1.6758,1.6547;-.9611,-.1584,1.6211;-.1669,-.2552,2.1878;-1.0605,.7986,1.4411;3.0541,1.5492,2.354;2.4821,2.1554,1.8451;3.5724,1.0966,1.664;.3986,-1.0764,-.6339;-.128,-.6991,.1041;1.148,-1.5225,-.1758;-1.6962,1.7576,-1.666;-2.4444,1.1095,-1.6013;-.923,1.2239,-1.8764;-1.1585,2.4439,.818;-1.8182,3.0596,1.1527;-1.408,2.2432,-.1255;-3.0656,-1.6862,.5962;-2.3633,-1.1862,1.05;-2.5779,-2.2495,-.0279;4.0845,.1298,.1315;3.4125,.5202,-.4773;4.9296,.2021,-.3224;-3.729,.0393,-1.4917;-3.55,-.5089,-.6996;-.7058,-2.258,-1.2197;-3.5617,-.5723,-2.2364;-1.0629,-3.7557,-1.4453; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.5035776766 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 2.965e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.4399,-2.8708,-1.4612;1.572,3.9598,.4226;1.7937,1.849,-.6986;-3.0727,-1.8684,-3.4337;-3.8485,-2.4367,-3.4099;1.4199,-.5016,2.9216;1.4765,-.7038,3.8606;-2.4473,-2.2899,-2.8105;2.0074,.2824,2.774;1.4397,3.0333,.6454;.4676,2.9135,.7548;2.039,1.1429,-1.3278;1.409,.4198,-1.149;2.4938,-2.0803,.8366;3.1697,-1.4439,.5408;2.1514,-1.6758,1.6547;-.9611,-.1584,1.6211;-.1669,-.2552,2.1878;-1.0605,.7986,1.4411;3.0541,1.5492,2.354;2.4821,2.1554,1.8451;3.5724,1.0966,1.664;.3986,-1.0764,-.6339;-.128,-.6991,.1041;1.148,-1.5225,-.1758;-1.6962,1.7576,-1.666;-2.4444,1.1095,-1.6013;-.923,1.2239,-1.8764;-1.1585,2.4439,.818;-1.8182,3.0596,1.1527;-1.408,2.2432,-.1255;-3.0656,-1.6862,.5962;-2.3633,-1.1862,1.05;-2.5779,-2.2495,-.0279;4.0845,.1298,.1315;3.4125,.5202,-.4773;4.9296,.2021,-.3224;-3.729,.0393,-1.4917;-3.55,-.5089,-.6996;-.7058,-2.258,-1.2197;-3.5617,-.5723,-2.2364;-1.0629,-3.7557,-1.4453; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2988 GEPOL Volume 1605.4864 GEPOL Surface-area 1235.0266 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05201143 1278.50357768 -2346.55558911 -4021.87657946 1675.32099035 -0.09817418 -2129.32505485 1061.27304342 2.00638758 70.000002950989 70.000002950989 140.000005901979 -70.150723701247 -6.265084718719 -76.415808419966 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3958 -530.3125 -530.2879 -530.2761 -530.2291 -530.1485 -530.0582 -530.0237 -529.9687 -529.9341 -529.8937 -529.8917 -529.8423 -529.7854 -30.6558 -30.4689 -30.4074 -30.2694 -30.1648 -30.1522 -29.9348 -29.9191 -29.8741 -29.7660 -29.6981 -29.5550 -29.4278 -29.3555 -16.4420 -16.2208 -16.1781 -16.1310 -16.0930 -15.9742 -15.8850 -15.8765 -15.7935 -15.7311 -15.6787 -15.6068 -15.5776 -15.5473 -13.4830 -13.3902 -13.0785 -12.7719 -12.7280 -12.6511 -12.4409 -12.2423 -12.1867 -12.0656 -11.8170 -11.7169 -11.6063 -11.1958 -10.2798 -10.2177 -10.1636 -10.1289 -10.1102 -9.9960 -9.9630 -9.9472 -9.9028 -9.8988 -9.8608 -9.7853 -9.7687 -9.7177 2.4605 3.4944 3.8804 4.2835 4.4969 4.8716 4.9820 5.4552 5.8383 6.4256 6.5005 6.9677 7.4155 7.5736 8.2290 8.2953 8.5070 8.7699 9.0996 9.1718 9.2495 9.4719 9.4923 9.6872 9.8148 9.8338 10.0354 10.3669 21.8206 22.3255 22.5609 22.7312 22.9813 23.1422 23.3204 23.4848 23.6534 23.7627 24.2548 24.4469 24.6772 24.9438 25.0289 25.3112 25.4082 25.6466 25.8877 25.9990 26.5364 26.5953 26.6902 26.8384 26.9148 27.1354 27.3843 27.6763 27.9410 28.0707 28.2529 28.5940 28.9091 29.1709 29.2798 29.8032 30.0023 30.0407 30.1707 30.5200 30.9076 31.0280 31.2582 31.3809 31.5272 31.7609 32.3904 32.5150 32.5995 32.6666 32.9921 33.0917 33.2917 33.5728 34.1947 34.2434 34.5456 34.6119 34.9221 35.2179 35.9583 37.3327 37.7015 37.8080 38.3261 39.0089 39.2558 39.7607 40.4875 40.8641 46.0531 47.1003 47.8972 47.9713 48.1183 48.1278 48.2114 48.2341 48.2658 48.2968 48.3548 48.4393 48.4843 48.5128 48.5535 48.5608 48.5963 48.6100 48.6290 48.7006 48.7481 48.7780 48.8544 48.8756 48.8825 48.9223 48.9550 49.0018 49.0307 49.0973 49.1943 49.2685 49.3924 49.5628 49.6328 49.9438 50.1925 50.5671 50.8966 51.2542 51.7670 52.0049 52.5321 52.7982 53.0458 53.6126 53.6789 53.7750 53.9508 54.4882 54.6345 54.9141 55.1606 55.8499 55.9382 56.9859 68.1368 68.2253 68.6937 68.9312 69.1318 69.2700 69.5363 69.6545 69.9204 70.1468 70.4736 70.6264 70.9403 72.1403 73.8187 74.0428 74.2225 74.3525 74.4104 74.7055 74.8955 75.0527 75.1045 75.2439 75.4152 75.7192 75.8159 76.3635 686.5376 688.4599 688.6941 691.7193 692.6639 692.9673 693.3398 694.3029 694.8248 695.5359 696.0336 696.1776 696.6367 697.2626 -0.0000000 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.901051 0.469450 0.453583 -0.912608 0.457213 -0.900235 0.468771 0.461138 0.467919 -0.898119 0.478146 -0.943708 0.454984 -0.935274 0.450942 0.450879 -0.940573 0.466979 0.465126 -0.936954 0.458615 0.451987 -0.929645 0.456886 0.456598 -0.921534 0.464090 0.454202 -0.900433 0.473548 0.478695 -0.937443 0.457238 0.446188 -0.902370 0.463145 0.467312 -0.946501 0.444791 0.473585 0.446565 0.467872 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9011 0.5306 0.5464 8.9126 0.5428 8.9002 0.5312 0.5389 0.5321 8.8981 0.5219 8.9437 0.5450 8.9353 0.5491 0.5491 8.9406 0.5330 0.5349 8.9370 0.5414 0.5480 8.9296 0.5431 0.5434 8.9215 0.5359 0.5458 8.9004 0.5265 0.5213 8.9374 0.5428 0.5538 8.9024 0.5369 0.5327 8.9465 0.5552 0.5264 0.5534 0.5321 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9011 0.4694 0.4536 -0.9126 0.4572 -0.9002 0.4688 0.4611 0.4679 -0.8981 0.4781 -0.9437 0.4550 -0.9353 0.4509 0.4509 -0.9406 0.4670 0.4651 -0.9370 0.4586 0.4520 -0.9296 0.4569 0.4566 -0.9215 0.4641 0.4542 -0.9004 0.4735 0.4787 -0.9374 0.4572 0.4462 -0.9024 0.4631 0.4673 -0.9465 0.4448 0.4736 0.4466 0.4679 1.6810 0.7648 0.8185 1.6260 0.7751 1.6851 0.7652 0.8106 0.8080 1.6898 0.7929 1.5994 0.8152 1.6088 0.8187 0.8178 1.6400 0.8063 0.8061 1.6116 0.8117 0.8168 1.6579 0.8178 0.8199 1.6224 0.8142 0.7854 1.6958 0.7615 0.7945 1.6029 0.8122 0.8212 1.6749 0.8112 0.7674 1.5942 0.8313 0.7984 0.8272 0.7665 1.6810 0.7648 0.8185 1.6260 0.7751 1.6851 0.7652 0.8106 0.8080 1.6898 0.7929 1.5994 0.8152 1.6088 0.8187 0.8178 1.6400 0.8063 0.8061 1.6116 0.8117 0.8168 1.6579 0.8178 0.8199 1.6224 0.8142 0.7854 1.6958 0.7615 0.7945 1.6029 0.8122 0.8212 1.6749 0.8112 0.7674 1.5942 0.8313 0.7984 0.8272 0.7665 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1309 0.1096 0.6389 0.7641 0.7626 0.1306 0.6860 0.7769 0.6776 0.1443 0.7633 0.6253 0.1179 0.1395 0.1794 0.6361 0.1230 0.1527 0.6895 0.1692 0.1227 0.6999 0.6999 0.1649 0.1194 0.6614 0.6642 0.1483 0.1132 0.1384 0.6886 0.6993 0.1175 0.6609 0.6532 0.1552 0.6323 0.7667 0.1855 0.1815 0.7586 0.6052 0.6976 0.7102 0.1524 0.6371 0.7647 0.6793 0.6837 0 7 0 33 0 39 0 41 1 9 2 9 2 11 3 4 3 7 3 40 5 6 5 8 5 15 5 17 8 19 9 10 9 20 10 28 11 12 11 35 12 22 13 14 13 15 13 24 14 34 16 17 16 18 16 23 16 32 18 28 19 20 19 21 21 34 22 23 22 24 22 39 25 26 25 27 25 30 26 37 28 29 28 30 31 32 31 33 31 38 34 35 34 36 37 38 37 40 -0.018776125 -1067.935176836301 1.59141 0.24842 1.83984 0.47299 0.33713 0.81012 1.12934 0.19408 1.32343 2.40681 6.11763 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.439,-2.8735,-1.4597;1.5726,3.9607,.42;1.791,1.8489,-.7005;-3.067,-1.8695,-3.4352;-3.8437,-2.4386,-3.4153;1.4196,-.5027,2.9219;1.4776,-.7039,3.861;-2.4429,-2.292,-2.8098;2.0069,.281,2.7728;1.4386,3.0346,.6444;.4663,2.9164,.7542;2.0362,1.1432,-1.3302;1.4069,.4196,-1.1504;2.4949,-2.0821,.8358;3.17,-1.4446,.5398;2.1521,-1.6783,1.6543;-.9625,-.1573,1.6237;-.1679,-.2547,2.1899;-1.0618,.8,1.4456;3.0534,1.5489,2.3519;2.4815,2.1554,1.843;3.5714,1.0964,1.6616;.3969,-1.0772,-.6305;-.1298,-.6992,.1069;1.1466,-1.5236,-.1726;-1.6947,1.7619,-1.6628;-2.4417,1.1114,-1.6033;-.9182,1.231,-1.8715;-1.1606,2.4464,.8238;-1.8195,3.0633,1.1591;-1.4113,2.2467,-.1198;-3.0665,-1.6858,.5965;-2.3643,-1.185,1.0497;-2.5786,-2.2493,-.0274;4.0834,.131,.1287;3.4089,.5096,-.4843;4.9279,.2017,-.3268;-3.727,.0393,-1.4955;-3.5487,-.5083,-.7028;-.7058,-2.261,-1.2164;-3.5576,-.5731,-2.2396;-1.0616,-3.7581,-1.4439; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.2404071847 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 2.974e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.439,-2.8735,-1.4597;1.5726,3.9607,.42;1.791,1.8489,-.7005;-3.067,-1.8695,-3.4352;-3.8437,-2.4386,-3.4153;1.4196,-.5027,2.9219;1.4776,-.7039,3.861;-2.4429,-2.292,-2.8098;2.0069,.281,2.7728;1.4386,3.0346,.6444;.4663,2.9164,.7542;2.0362,1.1432,-1.3302;1.4069,.4196,-1.1504;2.4949,-2.0821,.8358;3.17,-1.4446,.5398;2.1521,-1.6783,1.6543;-.9625,-.1573,1.6237;-.1679,-.2547,2.1899;-1.0618,.8,1.4456;3.0534,1.5489,2.3519;2.4815,2.1554,1.843;3.5714,1.0964,1.6616;.3969,-1.0772,-.6305;-.1298,-.6992,.1069;1.1466,-1.5236,-.1726;-1.6947,1.7619,-1.6628;-2.4417,1.1114,-1.6033;-.9182,1.231,-1.8715;-1.1606,2.4464,.8238;-1.8195,3.0633,1.1591;-1.4113,2.2467,-.1198;-3.0665,-1.6858,.5965;-2.3643,-1.185,1.0497;-2.5786,-2.2493,-.0274;4.0834,.131,.1287;3.4089,.5096,-.4843;4.9279,.2017,-.3268;-3.727,.0393,-1.4955;-3.5487,-.5083,-.7028;-.7058,-2.261,-1.2164;-3.5576,-.5731,-2.2396;-1.0616,-3.7581,-1.4439; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2988 GEPOL Volume 1605.9506 GEPOL Surface-area 1235.6753 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05195308 1278.24040718 -2346.29236026 -4021.35864996 1675.06628970 -0.09822931 -2129.31435096 1061.26239788 2.00639762 70.000004928020 70.000004928020 140.000009856040 -70.149206013838 -6.264839200054 -76.414045213892 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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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9010 0.5305 0.5466 8.9128 0.5428 8.9002 0.5312 0.5388 0.5321 8.8981 0.5220 8.9435 0.5449 8.9350 0.5491 0.5491 8.9405 0.5330 0.5349 8.9370 0.5414 0.5480 8.9297 0.5431 0.5435 8.9215 0.5360 0.5459 8.9003 0.5264 0.5214 8.9374 0.5428 0.5539 8.9023 0.5368 0.5326 8.9464 0.5553 0.5264 0.5534 0.5321 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9010 0.4695 0.4534 -0.9128 0.4572 -0.9002 0.4688 0.4612 0.4679 -0.8981 0.4780 -0.9435 0.4551 -0.9350 0.4509 0.4509 -0.9405 0.4670 0.4651 -0.9370 0.4586 0.4520 -0.9297 0.4569 0.4565 -0.9215 0.4640 0.4541 -0.9003 0.4736 0.4786 -0.9374 0.4572 0.4461 -0.9023 0.4632 0.4674 -0.9464 0.4447 0.4736 0.4466 0.4679 1.6811 0.7648 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0.1230 0.1526 0.6895 0.1689 0.1225 0.6999 0.7000 0.1650 0.1192 0.6614 0.6644 0.1482 0.1130 0.1383 0.6887 0.6993 0.1175 0.6609 0.6532 0.1551 0.6326 0.7666 0.1852 0.1812 0.7586 0.6055 0.6977 0.7104 0.1520 0.6373 0.7646 0.6796 0.6836 0 7 0 33 0 39 0 41 1 9 2 9 2 11 3 4 3 7 3 40 5 6 5 8 5 15 5 17 8 19 9 10 9 20 10 28 11 12 11 35 12 22 13 14 13 15 13 24 14 34 16 17 16 18 16 23 16 32 18 28 19 20 19 21 21 34 22 23 22 24 22 39 25 26 25 27 25 30 26 37 28 29 28 30 31 32 31 33 31 38 34 35 34 36 37 38 37 40 -0.018766353 -1067.935186508737 1.59388 0.25102 1.84490 0.46481 0.33611 0.80092 1.12195 0.19488 1.31683 2.40399 6.11047 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.439,-2.8735,-1.4597;1.5726,3.9607,.42;1.791,1.8489,-.7005;-3.067,-1.8695,-3.4352;-3.8437,-2.4386,-3.4153;1.4196,-.5027,2.9219;1.4776,-.7039,3.861;-2.4429,-2.292,-2.8098;2.0069,.281,2.7728;1.4386,3.0346,.6444;.4663,2.9164,.7542;2.0362,1.1432,-1.3302;1.4069,.4196,-1.1504;2.4949,-2.0821,.8358;3.17,-1.4446,.5398;2.1521,-1.6783,1.6543;-.9625,-.1573,1.6237;-.1679,-.2547,2.1899;-1.0618,.8,1.4456;3.0534,1.5489,2.3519;2.4815,2.1554,1.843;3.5714,1.0964,1.6616;.3969,-1.0772,-.6305;-.1298,-.6992,.1069;1.1466,-1.5236,-.1726;-1.6947,1.7619,-1.6628;-2.4417,1.1114,-1.6033;-.9182,1.231,-1.8715;-1.1606,2.4464,.8238;-1.8195,3.0633,1.1591;-1.4113,2.2467,-.1198;-3.0665,-1.6858,.5965;-2.3643,-1.185,1.0497;-2.5786,-2.2493,-.0274;4.0834,.131,.1287;3.4089,.5096,-.4843;4.9279,.2017,-.3268;-3.727,.0393,-1.4955;-3.5487,-.5083,-.7028;-.7058,-2.261,-1.2164;-3.5576,-.5731,-2.2396;-1.0616,-3.7581,-1.4439; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.2404071847 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 2.974e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.439,-2.8735,-1.4597;1.5726,3.9607,.42;1.791,1.8489,-.7005;-3.067,-1.8695,-3.4352;-3.8437,-2.4386,-3.4153;1.4196,-.5027,2.9219;1.4776,-.7039,3.861;-2.4429,-2.292,-2.8098;2.0069,.281,2.7728;1.4386,3.0346,.6444;.4663,2.9164,.7542;2.0362,1.1432,-1.3302;1.4069,.4196,-1.1504;2.4949,-2.0821,.8358;3.17,-1.4446,.5398;2.1521,-1.6783,1.6543;-.9625,-.1573,1.6237;-.1679,-.2547,2.1899;-1.0618,.8,1.4456;3.0534,1.5489,2.3519;2.4815,2.1554,1.843;3.5714,1.0964,1.6616;.3969,-1.0772,-.6305;-.1298,-.6992,.1069;1.1466,-1.5236,-.1726;-1.6947,1.7619,-1.6628;-2.4417,1.1114,-1.6033;-.9182,1.231,-1.8715;-1.1606,2.4464,.8238;-1.8195,3.0633,1.1591;-1.4113,2.2467,-.1198;-3.0665,-1.6858,.5965;-2.3643,-1.185,1.0497;-2.5786,-2.2493,-.0274;4.0834,.131,.1287;3.4089,.5096,-.4843;4.9279,.2017,-.3268;-3.727,.0393,-1.4955;-3.5487,-.5083,-.7028;-.7058,-2.261,-1.2164;-3.5576,-.5731,-2.2396;-1.0616,-3.7581,-1.4439; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2988 GEPOL Volume 1605.9506 GEPOL Surface-area 1235.6753 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05198509 1278.24040718 -2346.29239227 -4021.36035202 1675.06795975 -0.09822860 -2129.31642974 1061.26444465 2.00639571 70.000004929064 70.000004929064 140.000009858127 -70.149262971070 -6.264840880519 -76.414103851589 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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