Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0161,-.1499,-1.0097;.1383,2.0112,1.4333;.0708,.0223,-1.9525;-.6636,1.2131,-.4257;.3884,-1.7832,-.9147;1.4032,.0909,-.3205;-2.4735,-1.093,-.5479;-1.5712,-.7392,-.7587;.8751,1.8349,2.0429;1.4673,1.2869,1.4974;-2.5075,-1.0639,.4134;2.4135,-.6161,.6204;.5869,-2.7508,-.847;-.2278,-3.123,-.5051;-1.0777,2.0293,-.0148;-1.9129,1.7081,.3375;2.2647,.2262,.1811; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.9213387130 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 2.953e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0161,-.1499,-1.0097;.1383,2.0112,1.4333;.0708,.0223,-1.9525;-.6636,1.2131,-.4257;.3884,-1.7832,-.9147;1.4032,.0909,-.3205;-2.4735,-1.093,-.5479;-1.5712,-.7392,-.7587;.8751,1.8349,2.0429;1.4673,1.2869,1.4974;-2.5075,-1.0639,.4134;2.4135,-.6161,.6204;.5869,-2.7508,-.847;-.2278,-3.123,-.5051;-1.0777,2.0293,-.0148;-1.9129,1.7081,.3375;2.2647,.2262,.1811; 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 1262 GEPOL Volume 696.1814 GEPOL Surface-area 587.5251 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22128142 278.92133871 -736.14262013 -1196.81569512 460.67307499 -0.13023636 -911.70820211 454.48692069 2.00601637 29.999996353883 29.999996353883 59.999992707766 -30.033451558923 -2.679178471091 -32.712630030014 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 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 -529.4874 -529.4565 -529.2693 -529.1926 -529.1059 -528.5337 -29.6302 -29.3639 -29.2945 -29.1627 -28.9955 -27.3190 -15.3795 -15.3317 -15.1392 -15.0294 -14.8558 -12.8241 -12.0833 -12.0567 -11.7174 -11.4781 -11.0960 -9.5004 -9.4520 -9.3969 -9.3373 -9.2619 -8.4208 -8.3755 3.3817 4.6999 5.0595 5.6564 6.1360 7.0056 8.6569 9.0935 9.8728 10.3443 10.4604 22.7013 23.4949 23.5593 23.7307 24.9532 25.2431 25.4708 25.9982 26.2240 26.6032 26.9197 27.0231 27.3298 27.3952 28.1264 29.4816 29.6036 30.2444 30.8957 31.8806 32.6265 33.2957 33.6076 34.3820 34.6332 35.6618 36.9920 37.7985 40.0849 46.7580 48.2882 48.5935 48.7010 48.8883 49.0864 49.3157 49.3567 49.3976 49.5648 49.6840 49.7347 49.9171 50.0944 50.3440 50.4200 50.5097 50.6609 51.5443 51.6304 53.1974 54.2584 54.9499 55.0809 58.4626 69.2227 69.4248 69.5764 70.1201 70.3855 71.6369 74.9806 75.4749 76.6423 77.5713 77.8868 686.3510 692.2427 693.2468 694.4810 695.0379 698.1216 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954909 0.425931 0.415110 0.444189 0.435061 0.446744 -0.970921 0.436619 -0.989440 0.426394 0.435331 0.441342 -0.974738 0.431559 -0.943734 0.440139 -0.944678 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9549 0.5741 0.5849 0.5558 0.5649 0.5533 8.9709 0.5634 8.9894 0.5736 0.5647 0.5587 8.9747 0.5684 8.9437 0.5599 8.9447 8.0000 1.0000 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 -0.9549 0.4259 0.4151 0.4442 0.4351 0.4467 -0.9709 0.4366 -0.9894 0.4264 0.4353 0.4413 -0.9747 0.4316 -0.9437 0.4401 -0.9447 1.6612 0.8468 0.8045 0.8396 0.8506 0.8356 1.4919 0.8496 1.4713 0.8475 0.7947 0.7903 1.4809 0.8016 1.5699 0.7936 1.5704 1.6612 0.8468 0.8045 0.8396 0.8506 0.8356 1.4919 0.8496 1.4713 0.8475 0.7947 0.7903 1.4809 0.8016 1.5699 0.7936 1.5704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7968 0.2116 0.1851 0.2162 0.1847 0.7199 0.1319 0.6137 0.6532 0.6080 0.6505 0.7979 0.7153 0.1373 0.7876 0.7971 0.7865 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005512535 -457.182945696791 -1.08731 0.02016 -1.06715 -0.98319 0.09011 -0.89308 -0.18244 0.19078 0.00834 1.39157 3.53709 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0155,-.1463,-1.0094;.1317,1.9997,1.4377;.072,.0269,-1.9518;-.6653,1.2134,-.4245;.3841,-1.7829,-.9259;1.4045,.0904,-.3202;-2.4752,-1.0833,-.55;-1.5605,-.7608,-.7597;.8866,1.8544,2.0347;1.4626,1.2779,1.5005;-2.5083,-1.0618,.4099;2.4154,-.6158,.62;.5873,-2.7483,-.835;-.2342,-3.1205,-.5055;-1.0801,2.0285,-.012;-1.9145,1.7061,.3404;2.2668,.2262,.1804; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.9030640059 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 2.978e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0155,-.1463,-1.0094;.1317,1.9997,1.4377;.072,.0269,-1.9518;-.6653,1.2134,-.4245;.3841,-1.7829,-.9259;1.4045,.0904,-.3202;-2.4752,-1.0833,-.55;-1.5605,-.7608,-.7597;.8866,1.8544,2.0347;1.4626,1.2779,1.5005;-2.5083,-1.0618,.4099;2.4154,-.6158,.62;.5873,-2.7483,-.835;-.2342,-3.1205,-.5055;-1.0801,2.0285,-.012;-1.9145,1.7061,.3404;2.2668,.2262,.1804; 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 1263 GEPOL Volume 696.1775 GEPOL Surface-area 587.5261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22127054 278.90306401 -736.12433455 -1196.77466869 460.65033414 -0.13050314 -911.70610812 454.48483758 2.00602096 29.999993062838 29.999993062838 59.999986125675 -30.033074266893 -2.679165147932 -32.712239414825 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 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 -529.4861 -529.4596 -529.2585 -529.2076 -529.1116 -528.5334 -29.6289 -29.3644 -29.2929 -29.1597 -28.9896 -27.3214 -15.3793 -15.3305 -15.1448 -15.0206 -14.8531 -12.8226 -12.0826 -12.0507 -11.7258 -11.4732 -11.0978 -9.5010 -9.4388 -9.3865 -9.3427 -9.2772 -8.4281 -8.3713 3.3814 4.7034 5.0479 5.6545 6.1431 7.0061 8.6534 9.0945 9.8961 10.3081 10.4589 22.6946 23.4899 23.5749 23.7342 24.9794 25.2185 25.4560 25.9882 26.2368 26.6100 26.9010 26.9924 27.3196 27.4572 28.1145 29.4886 29.6074 30.2701 30.8816 31.8682 32.6169 33.3018 33.6170 34.3453 34.6222 35.6481 36.9555 37.8163 40.2150 46.7565 48.2843 48.6009 48.6980 48.8809 49.0924 49.3230 49.3533 49.3986 49.5791 49.6822 49.7434 49.9324 50.0998 50.3479 50.4283 50.4948 50.6716 51.5261 51.5985 53.2191 54.1801 54.9975 55.0805 58.4440 69.2690 69.3820 69.6162 70.0510 70.4072 71.6648 74.9389 75.4266 76.6441 77.5699 77.8534 686.3510 692.1764 693.3094 694.4961 694.9952 698.1395 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954825 0.425797 0.415220 0.444033 0.435320 0.446577 -0.971021 0.436696 -0.989610 0.426181 0.435422 0.441302 -0.974489 0.431816 -0.943720 0.439962 -0.944661 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9548 0.5742 0.5848 0.5560 0.5647 0.5534 8.9710 0.5633 8.9896 0.5738 0.5646 0.5587 8.9745 0.5682 8.9437 0.5600 8.9447 8.0000 1.0000 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 -0.9548 0.4258 0.4152 0.4440 0.4353 0.4466 -0.9710 0.4367 -0.9896 0.4262 0.4354 0.4413 -0.9745 0.4318 -0.9437 0.4400 -0.9447 1.6614 0.8470 0.8044 0.8397 0.8502 0.8358 1.4920 0.8495 1.4708 0.8477 0.7946 0.7903 1.4814 0.8014 1.5700 0.7939 1.5705 1.6614 0.8470 0.8044 0.8397 0.8502 0.8358 1.4920 0.8495 1.4708 0.8477 0.7946 0.7903 1.4814 0.8014 1.5700 0.7939 1.5705 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7967 0.2121 0.1845 0.2165 0.1845 0.7195 0.1325 0.6135 0.6532 0.6080 0.6503 0.7978 0.7153 0.1375 0.7876 0.7969 0.7865 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005513645 -457.182923622114 -1.11248 0.02042 -1.09206 -1.06530 0.08729 -0.97801 -0.19185 0.18905 -0.00280 1.46598 3.72623 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0145,-.1458,-1.0106;.1354,2.006,1.4345;.0734,.0268,-1.9531;-.6661,1.2123,-.4242;.386,-1.7814,-.9166;1.405,.0903,-.3202;-2.4688,-1.0945,-.5514;-1.5624,-.7501,-.7584;.8814,1.8443,2.0373;1.4674,1.2862,1.4958;-2.5119,-1.0595,.4074;2.4151,-.617,.6203;.583,-2.7491,-.8408;-.2362,-3.1197,-.5035;-1.0813,2.0265,-.01;-1.9152,1.7031,.3425;2.2675,.2252,.1806; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.9806279319 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 2.961e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0145,-.1458,-1.0106;.1354,2.006,1.4345;.0734,.0268,-1.9531;-.6661,1.2123,-.4242;.386,-1.7814,-.9166;1.405,.0903,-.3202;-2.4688,-1.0945,-.5514;-1.5624,-.7501,-.7584;.8814,1.8443,2.0373;1.4674,1.2862,1.4958;-2.5119,-1.0595,.4074;2.4151,-.617,.6203;.583,-2.7491,-.8408;-.2362,-3.1197,-.5035;-1.0813,2.0265,-.01;-1.9152,1.7031,.3425;2.2675,.2252,.1806; 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 1262 GEPOL Volume 696.0245 GEPOL Surface-area 587.2527 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22133631 278.98062793 -736.20196424 -1196.93188674 460.72992251 -0.13036130 -911.70838447 454.48704817 2.00601621 29.999992250590 29.999992250590 59.999984501180 -30.033595732465 -2.679228506545 -32.712824239010 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 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 -529.4857 -529.4585 -529.2548 -529.2025 -529.1012 -528.5317 -29.6300 -29.3638 -29.2953 -29.1598 -28.9931 -27.3207 -15.3788 -15.3339 -15.1507 -15.0311 -14.8567 -12.8248 -12.0798 -12.0541 -11.7167 -11.4715 -11.0946 -9.4997 -9.4467 -9.3928 -9.3383 -9.2660 -8.4238 -8.3746 3.3829 4.6992 5.0564 5.6552 6.1483 7.0150 8.6591 9.1052 9.8932 10.3357 10.4585 22.7023 23.4970 23.5730 23.7330 24.9674 25.2247 25.4605 25.9914 26.2350 26.6013 26.9183 27.0086 27.3294 27.4167 28.1159 29.4953 29.6077 30.2613 30.9102 31.8842 32.6227 33.3087 33.6061 34.3745 34.6281 35.6730 36.9576 37.7831 40.1358 46.7573 48.2861 48.5919 48.7011 48.8878 49.0926 49.3182 49.3512 49.3985 49.5715 49.6820 49.7408 49.9258 50.0964 50.3464 50.4257 50.5051 50.6663 51.5364 51.6242 53.2164 54.2565 54.9754 55.0862 58.4671 69.2619 69.4233 69.6360 70.0876 70.3992 71.6475 74.9970 75.4629 76.6643 77.6016 77.8665 686.3529 692.2483 693.2678 694.4896 695.0387 698.1421 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954953 0.425915 0.415181 0.444213 0.435279 0.446682 -0.971100 0.436778 -0.989603 0.426249 0.435484 0.441321 -0.974599 0.431530 -0.943789 0.440132 -0.944720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9550 0.5741 0.5848 0.5558 0.5647 0.5533 8.9711 0.5632 8.9896 0.5738 0.5645 0.5587 8.9746 0.5685 8.9438 0.5599 8.9447 8.0000 1.0000 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 -0.9550 0.4259 0.4152 0.4442 0.4353 0.4467 -0.9711 0.4368 -0.9896 0.4262 0.4355 0.4413 -0.9746 0.4315 -0.9438 0.4401 -0.9447 1.6610 0.8470 0.8044 0.8395 0.8503 0.8356 1.4919 0.8496 1.4710 0.8477 0.7946 0.7903 1.4811 0.8018 1.5700 0.7936 1.5704 1.6610 0.8470 0.8044 0.8395 0.8503 0.8356 1.4919 0.8496 1.4710 0.8477 0.7946 0.7903 1.4811 0.8018 1.5700 0.7936 1.5704 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7968 0.2120 0.1845 0.2163 0.1846 0.7195 0.1325 0.6133 0.6532 0.6080 0.6502 0.7977 0.7155 0.1373 0.7876 0.7969 0.7865 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005515182 -457.182971523164 -1.10577 0.02011 -1.08566 -1.00685 0.08900 -0.91785 -0.18332 0.19017 0.00685 1.42167 3.61361 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4697,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8334;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 279.0346658880 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 2.959e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4697,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8334;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; 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 1263 GEPOL Volume 695.9629 GEPOL Surface-area 587.1024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22138126 279.03466589 -736.25604715 -1197.04105868 460.78501153 -0.13041129 -911.70785530 454.48647404 2.00601758 29.999989906221 29.999989906221 59.999979812442 -30.033506046581 -2.679253882518 -32.712759929099 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 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 -529.4870 -529.4577 -529.2567 -529.2012 -529.1014 -528.5343 -29.6291 -29.3627 -29.2946 -29.1575 -28.9902 -27.3227 -15.3787 -15.3360 -15.1544 -15.0312 -14.8555 -12.8259 -12.0776 -12.0540 -11.7156 -11.4683 -11.0935 -9.4997 -9.4438 -9.3909 -9.3382 -9.2675 -8.4259 -8.3763 3.3811 4.6930 5.0617 5.6520 6.1558 7.0207 8.6603 9.1106 9.8889 10.3423 10.4586 22.7052 23.4987 23.5796 23.7295 24.9687 25.2214 25.4510 25.9893 26.2309 26.5966 26.9154 27.0050 27.3338 27.4181 28.1089 29.5097 29.6084 30.2728 30.9310 31.8905 32.6121 33.3173 33.5972 34.3833 34.6207 35.6758 36.9602 37.7688 40.1398 46.7571 48.2814 48.5877 48.7026 48.8876 49.0965 49.3176 49.3514 49.3991 49.5749 49.6827 49.7472 49.9308 50.0988 50.3503 50.4288 50.5023 50.6708 51.5325 51.6286 53.2235 54.2793 54.9747 55.0836 58.4588 69.2687 69.4306 69.6365 70.0802 70.3995 71.6560 74.9969 75.4614 76.6736 77.6186 77.8613 686.3528 692.2743 693.2393 694.5010 695.0456 698.1516 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955022 0.425981 0.415254 0.444363 0.435255 0.446657 -0.971160 0.436945 -0.989787 0.426202 0.435546 0.441277 -0.974512 0.431366 -0.943839 0.440231 -0.944757 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9550 0.5740 0.5847 0.5556 0.5647 0.5533 8.9712 0.5631 8.9898 0.5738 0.5645 0.5587 8.9745 0.5686 8.9438 0.5598 8.9448 8.0000 1.0000 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 -0.9550 0.4260 0.4153 0.4444 0.4353 0.4467 -0.9712 0.4369 -0.9898 0.4262 0.4355 0.4413 -0.9745 0.4314 -0.9438 0.4402 -0.9448 1.6609 0.8470 0.8044 0.8393 0.8503 0.8356 1.4919 0.8494 1.4708 0.8477 0.7946 0.7903 1.4812 0.8022 1.5700 0.7935 1.5703 1.6609 0.8470 0.8044 0.8393 0.8503 0.8356 1.4919 0.8494 1.4708 0.8477 0.7946 0.7903 1.4812 0.8022 1.5700 0.7935 1.5703 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7967 0.2120 0.1844 0.2164 0.1845 0.7192 0.1328 0.6130 0.6534 0.6079 0.6500 0.7976 0.7155 0.1373 0.7876 0.7969 0.7864 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005517712 -457.182979088580 -1.12222 0.01836 -1.10386 -1.00085 0.08774 -0.91311 -0.19092 0.18957 -0.00134 1.43258 3.64134 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4697,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8334;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 279.0346658880 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 2.959e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4697,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8334;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; 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 1263 GEPOL Volume 695.9629 GEPOL Surface-area 587.1024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22137939 279.03466589 -736.25604528 -1197.04091365 460.78486837 -0.13041117 -911.70773203 454.48635264 2.00601784 29.999989907169 29.999989907169 59.999979814337 -30.033502687054 -2.679253890981 -32.712756578035 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 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 -529.4863 -529.4579 -529.2567 -529.2017 -529.1022 -528.5331 -29.6291 -29.3627 -29.2948 -29.1576 -28.9904 -27.3223 -15.3787 -15.3360 -15.1545 -15.0314 -14.8556 -12.8257 -12.0776 -12.0539 -11.7156 -11.4683 -11.0934 -9.4996 -9.4440 -9.3910 -9.3384 -9.2675 -8.4257 -8.3760 3.3811 4.6931 5.0614 5.6521 6.1559 7.0206 8.6604 9.1105 9.8889 10.3424 10.4587 22.7052 23.4987 23.5795 23.7295 24.9687 25.2212 25.4509 25.9894 26.2308 26.5967 26.9151 27.0048 27.3338 27.4181 28.1089 29.5097 29.6084 30.2727 30.9311 31.8905 32.6121 33.3173 33.5972 34.3832 34.6208 35.6758 36.9604 37.7690 40.1397 46.7571 48.2814 48.5876 48.7027 48.8875 49.0964 49.3177 49.3514 49.3992 49.5748 49.6826 49.7472 49.9309 50.0989 50.3502 50.4286 50.5023 50.6709 51.5327 51.6288 53.2237 54.2792 54.9748 55.0836 58.4589 69.2687 69.4306 69.6365 70.0801 70.3996 71.6562 74.9967 75.4614 76.6736 77.6187 77.8614 686.3531 692.2740 693.2390 694.5013 695.0453 698.1521 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.955004 0.425989 0.415250 0.444372 0.435264 0.446659 -0.971166 0.436941 -0.989806 0.426205 0.435558 0.441275 -0.974514 0.431354 -0.943842 0.440229 -0.944762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9550 0.5740 0.5847 0.5556 0.5647 0.5533 8.9712 0.5631 8.9898 0.5738 0.5644 0.5587 8.9745 0.5686 8.9438 0.5598 8.9448 8.0000 1.0000 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 -0.9550 0.4260 0.4153 0.4444 0.4353 0.4467 -0.9712 0.4369 -0.9898 0.4262 0.4356 0.4413 -0.9745 0.4314 -0.9438 0.4402 -0.9448 1.6609 0.8470 0.8044 0.8393 0.8503 0.8356 1.4919 0.8494 1.4707 0.8477 0.7946 0.7903 1.4812 0.8022 1.5700 0.7935 1.5703 1.6609 0.8470 0.8044 0.8393 0.8503 0.8356 1.4919 0.8494 1.4707 0.8477 0.7946 0.7903 1.4812 0.8022 1.5700 0.7935 1.5703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7967 0.2120 0.1844 0.2164 0.1845 0.7192 0.1328 0.6129 0.6534 0.6079 0.6500 0.7976 0.7155 0.1373 0.7876 0.7968 0.7864 0 2 0 3 0 4 0 5 0 7 1 8 1 14 3 14 4 12 5 16 6 7 6 10 8 9 9 16 11 16 12 13 14 15 -0.005517712 -457.182977214849 -1.12222 0.01844 -1.10378 -1.00085 0.08772 -0.91313 -0.19092 0.18959 -0.00133 1.43253 3.64119